LAMMPS website

LAMMPS Publications

This page lists papers that cite LAMMPS via either the recent 2022 Comp Phys Comm paper or the original 1995 J Comp Phys paper, both of which are discussed here.

This list is generated from the Thomson Reuters Web of Science bibliographic database. Most of the papers discuss simulation results generated with LAMMPS, but some describe other codes or algorithms and may only cite LAMMPS in passing.

If your paper is not listed here for some reason, feel free to send us the info. If the simulations in your paper produced cool pictures or animations, we'll be pleased to add them to the Pictures or Movies pages, if you send email to the developers.

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Melting phenomena of Cu-0.25 Ni-0.75 bimetallic alloy: A molecular dynamics approach, MP Samantaray and SS Sarangi, MATERIALS TODAY- PROCEEDINGS, 49, 1390-1394 (2022). (DOI: 10.1016/j.matpr.2021.07.069) (abstract)

Temperature Dependence of the Lattice Thermal Conductivity of Metastable Phases of FCC Ti and Zr, EB Dolgusheva, PHYSICS OF THE SOLID STATE, 64, 489-492 (2022). (DOI: 10.1134/S1063783422100018) (abstract)

Intrusion and extrusion of liquids in highly confining media: bridging fundamental research to applications, A Le Donne and A Tinti and E Amayuelas and HK Kashyap and G Camisasca and RC Remsing and R Roth and Y Grosu and S Meloni, ADVANCES IN PHYSICS-X, 7, 2052353 (2022). (DOI: 10.1080/23746149.2022.2052353) (abstract)

Electroosmosis in nanopores: computational methods and technological applications, A Gubbiotti and M Baldelli and G Di Muccio and P Malgaretti and S Marbach and M Chinappi, ADVANCES IN PHYSICS-X, 7 (2022). (DOI: 10.1080/23746149.2022.2036638) (abstract)

Unveiling the moire pattern evolution and superlubricity in twisted bilayer 2D phosphorene at atomistic scale, HW Bao and YP Miao and Y Li and HZ Bai and F Ma, APPLIED SURFACE SCIENCE, 606, 154796 (2022). (DOI: 10.1016/j.apsusc.2022.154796) (abstract)

Surface oxidization effect on the mechanical behavior of aluminum nanopowders under triaxial compression test, AR Khoei and B Khajehpour and AR Sameti, APPLIED SURFACE SCIENCE, 606, 154907 (2022). (DOI: 10.1016/j.apsusc.2022.154907) (abstract)

Mechanical behavior and failure mechanism of multilayer graphene oxides with various oxygen contents and functional types: A ReaxFF molecular dynamics simulation, YS Bu and KJ Li and F Guo and Z Liang and JL Zhang, APPLIED SURFACE SCIENCE, 606, 154920 (2022). (DOI: 10.1016/j.apsusc.2022.154920) (abstract)

Evolution of bubble in tungsten irradiated by deuterium of low energy and high flux by molecular dynamics simulations, Y Xiang and B Zhang and LQ Shi, APPLIED SURFACE SCIENCE, 606, 154715 (2022). (DOI: 10.1016/j.apsusc.2022.154715) (abstract)

Atomic fast dynamic motion on the Cu nanoparticle's surface before melting: A molecular dynamics study, ZX Song and W Luo and X Fan and YY Zhu, APPLIED SURFACE SCIENCE, 606, 154901 (2022). (DOI: 10.1016/j.apsusc.2022.154901) (abstract)

Unraveling the mechanism to form MoS2 lubricant layers from MoDTC by ab initio simulations, S Peeters and G Losi and P Restuccia and MC Righi, APPLIED SURFACE SCIENCE, 606, 154880 (2022). (DOI: 10.1016/j.apsusc.2022.154880) (abstract)

Impact of sub-grain structure on radiation resistance in additively manufactured 316L stainless steels: An atomic insight into the mechanism, CY Li and FD Chen and GJ Ge and JW Lin and ZJ Sun and MY Fan and P Huang and XB Tang, APPLIED SURFACE SCIENCE, 606, 154926 (2022). (DOI: 10.1016/j.apsusc.2022.154926) (abstract)

Interfacial modification to anomalously facilitate thermal transport through cathode-separator composite in lithium-ion batteries, JL He and WK Xian and L Tao and P Corrigan and Y Li, APPLIED SURFACE SCIENCE, 606, 155010 (2022). (DOI: 10.1016/j.apsusc.2022.155010) (abstract)

Stick-Slip Dynamics of Moir ' e Superstructures in Polycrystalline 2D Material Interfaces, X Gao and M Urbakh and O Hod, PHYSICAL REVIEW LETTERS, 129, 276101 (2022). (DOI: 10.1103/PhysRevLett.129.276101) (abstract)

Impact of random alloy fluctuations on the electronic and optical properties of (Al,Ga)N quantum wells: Insights from tight-binding calculations, R Finn and S Schulz, JOURNAL OF CHEMICAL PHYSICS, 157, 244705 (2022). (DOI: 10.1063/5.0132490) (abstract)

Homogenization of diffusion in multicomponent liquids, GY Zhang and Q Zhang and QK Li and Y Wu and CY Ji and M Li, JOURNAL OF CHEMICAL PHYSICS, 157, 244503 (2022). (DOI: 10.1063/5.0130697) (abstract)

ReaxFF-based nonadiabatic dynamics method for azobenzene derivatives, H Osthues and NL Doltsinis, JOURNAL OF CHEMICAL PHYSICS, 157, 244101 (2022). (DOI: 10.1063/5.0129699) (abstract)

Elasticity and Viscosity of hcp Iron at Earth's Inner Core Conditions From Machine Learning-Based Large-Scale Atomistic Simulations, Z Li and S Scandolo, GEOPHYSICAL RESEARCH LETTERS, 49, e2022GL101161 (2022). (DOI: 10.1029/2022GL101161) (abstract)

Ab Initio Investigation of the Hydrogen Interaction on Two Dimensional Silicon Carbide, PM Nguyen and H Van Nguyen and VT Lam and TTN Duong and TV Chong and HTT Tran, ACS OMEGA, 7, 47642-47649 (2022). (DOI: 10.1021/acsomega.2c04532) (abstract)

A molecular dynamics simulation-based laser melting behavior analysis for Ti-Al binary alloy, L Wang and YR Chen and XH Xia and ZL Zhang and T Wang and H Zhang, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 2350196 (2022). (DOI: 10.1142/S0217979223501965) (abstract)

Optimally rejuvenated model binary glasses, PM Derlet and R Maass, PHYSICAL REVIEW MATERIALS, 6, 125604 (2022). (DOI: 10.1103/PhysRevMaterials.6.125604) (abstract)

Mechanical and gas adsorption properties of graphene and graphynes under biaxial strain, RB de Oliveira and DD Borges and LD Machado, SCIENTIFIC REPORTS, 12, 22393 (2022). (DOI: 10.1038/s41598-022-27069-y) (abstract)

Molecular dynamics study of corrosion behavior of iron with vacancies exposed to lead-bismuth eutectic, LM Chen and S Xu and XX He and QL Cao and BS Li, MATERIALS AND CORROSION-WERKSTOFFE UND KORROSION (2022). (DOI: 10.1002/maco.202213375) (abstract)

Deformation characteristics of solid-state benzene as a step towards understanding planetary geology, WX Zhang and X Zhang and BW Edwards and L Zhong and HJ Gao and MJ Malaska and R Hodyss and JR Greer, NATURE COMMUNICATIONS, 13, 7949 (2022). (DOI: 10.1038/s41467-022-35647-x) (abstract)

From Molecule to Device: Prediction and Validation of the Optical Orientation of Iridium Phosphors in Organic Light-Emitting Diodes, C Degitz and M Schmid and F May and J Pfister and A Auch and W Brutting and W Wenzel, CHEMISTRY OF MATERIALS (2022). (DOI: 10.1021/acs.chemmater.2c03177) (abstract)

PB(3)Opt: Profile-based biased Bayesian optimization to select computing clusters on the cloud, TAS Camacho and VM do Rosario and OO Napoli and E Borin, CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE (2022). (DOI: 10.1002/cpe.7540) (abstract)

AutoMat: Automated materials discovery for electrochemical systems, E Annevelink and R Kurchin and E Muckley and L Kavalsky and VI Hegde and V Sulzer and S Zhu and JK Pu and D Farina and M Johnson and D Gandhi and A Dave and HY Lin and A Edelman and B Ramsundar and J Saal and C Rackauckas and VR Shah and B Meredig and V Viswanathan, MRS BULLETIN (2022). (DOI: 10.1557/s43577-022-00424-0) (abstract)

Fluctuation-based fracture mechanics of heterogeneous materials, T Mulla and RJM Pellenq and FJ Ulm, PHYSICAL REVIEW E, 106, 065003 (2022). (DOI: 10.1103/PhysRevE.106.065003) (abstract)

Atomistic mechanisms of phase nucleation and propagation in a model two-dimensional system, F Shuang and PH Xiao and LM Xiong and W Gao, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 478, 20220388 (2022). (DOI: 10.1098/rspa.2022.0388) (abstract)

Influence of chemistry and structure on interfacial segregation in NbMoTaW with high-throughput atomistic simulations, I Geiger and J Luo and EJ Lavernia and PH Cao and D Apelian and TJ Rupert, JOURNAL OF APPLIED PHYSICS, 132, 235301 (2022). (DOI: 10.1063/5.0130402) (abstract)

Chemical order transitions within extended interfacial segregation zones in NbMoTaW, D Aksoy and MJ McCarthy and I Geiger and D Apelian and H Hahn and EJ Lavernia and J Luo and HL Xin and TJ Rupert, JOURNAL OF APPLIED PHYSICS, 132, 235302 (2022). (DOI: 10.1063/5.0122502) (abstract)

Interfacial properties of the hexane plus carbon dioxide plus water system in the presence of hydrophilic silica, YF Yang and MFAC Ruslan and AKN Nair and R Qiao and SY Sun, JOURNAL OF CHEMICAL PHYSICS, 157, 234704 (2022). (DOI: 10.1063/5.0130986) (abstract)

Unstructured Self-Assembled Molecular Lamella Induces Ultrafast Thermal Transfer through a Cathode/Separator Interphase in Lithium-Ion Batteries, JL He and WK Xian and L Tao and P Corrigan and Y Li, ACS APPLIED MATERIALS & INTERFACES, 14, 56268-56279 (2022). (DOI: 10.1021/acsami.2c15718Interfaces2022) (abstract)

Molecular interactions underlying the phase separation of HP1 alpha: role of phosphorylation, ligand and nucleic acid binding, C Her and TM Phan and N Jovic and U Kapoor and BE Ackermann and A Rizuan and YC Kim and J Mittal and GT Debelouchina, NUCLEIC ACIDS RESEARCH, 50, 12702-12722 (2022). (DOI: 10.1093/nar/gkac1194) (abstract)

Deciphering a structural signature of glass dynamics by machine learning, H Liu and MM Smedskjaer and M Bauchy, PHYSICAL REVIEW B, 106, 214206 (2022). (DOI: 10.1103/PhysRevB.106.214206) (abstract)

Molecular dynamics study of temperature effects on shock response and plastic deformation mechanism of CoCrFeMnNi high-entropy alloys, P Wen and G Tao, ACTA PHYSICA SINICA, 71, 246101 (2022). (DOI: 10.7498/aps.71.20221621) (abstract)

Deep learning molecular dynamics simulation on microwave high- temperature dielectric function of silicon nitride, ZQ Li and XY Tan and XL Duan and JY Zhang and JY Yang, ACTA PHYSICA SINICA, 71, 247803 (2022). (DOI: 10.7498/aps.71.20221002) (abstract)

Molecular dynamics simulation of size dependent plastic deformation mechanism of CoCrFeNiMn crystalline/amorphous dual-phase high-entropy alloys*, MR An and SL Li and MJ Su and Q Deng and HY Song, ACTA PHYSICA SINICA, 71, 243101 (2022). (DOI: 10.7498/aps.71.20221368) (abstract)

Plastic ridge formation in a compressed thin amorphous film, G Cordella and F Puosi and A Tripodo and D Leporini and A Lemaitre, PHYSICAL REVIEW MATERIALS, 6, L122601 (2022). (DOI: 10.1103/PhysRevMaterials.6.L122601) (abstract)

Atomistic structural transformation of iron single crystal under bi- axial stretching using classical molecular dynamics simulation, S Nandi and S Kumar, BULLETIN OF MATERIALS SCIENCE, 45, 252 (2022). (DOI: 10.1007/s12034-022-02842-x) (abstract)

Mechanisms of the improved stiffness of flexible polymers under impact loading, FX Chen and JT Fan and DV Hui and C Wang and FP Yuan and XL Wu, NANOTECHNOLOGY REVIEWS, 11, 3281-3291 (2022). (DOI: 10.1515/ntrev-2022-0437) (abstract)

Detecting and quantifying liquid-liquid phase separation in living cells by model-free calibrated half-bleaching, F Muzzopappa and J Hummert and M Anfossi and SA Tashev and H Dirk-Peter and F Erdel, NATURE COMMUNICATIONS, 13 (2022). (DOI: 10.1038/s41467-022-35430-y) (abstract)

Atomic-level sintering mechanism of silica aerogels at high temperatures: structure evolution and solid thermal conductivity, MY Yang and G Tang and Q Sheng and L Guo and H Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 199, 123456 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123456) (abstract)

(???????)Enhanced interfacial heat-transfer of Al2O3-MXene-silicone composite via an electrostatic self-assembly strategy, ZQ Ye and C Ji and T Yu and R Sun and XL Zeng and BY Cao, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 199, 123430 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123430) (abstract)

Thermal behavior of Li electrode in all-solid-state batteries and improved performance by temperature modulation, ST Luo and YF Zhang and XY Liu and ZY Wang and AR Fan and HD Wang and WG Ma and LY Zhu and X Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 199, 123450 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123450) (abstract)

Thermal conductivity of non-stoichiometric Li2TiO3, M Sanjeev and MR Gilbert and ST Murphy, JOURNAL OF NUCLEAR MATERIALS, 572, 154037 (2022). (DOI: 10.1016/j.jnucmat.2022.154037) (abstract)

Liquid-Liquid Transition in Water from First Principles, TE Gartner and PM Piaggi and R Car and AZ Panagiotopoulos and PG Debenedetti, PHYSICAL REVIEW LETTERS, 129, 255702 (2022). (DOI: 10.1103/PhysRevLett.129.255702) (abstract)

Diffusion of a tracer in a dense mixture of soft particles connected to different thermostats, M Jardat and V Dahirel and P Illien, PHYSICAL REVIEW E, 106, 064608 (2022). (DOI: 10.1103/PhysRevE.106.064608) (abstract)

New Insights into the Volume Isotope Effect of Ice Ih from Polarizable Many-Body Potentials, S Rash and EO Jonsson and H Jonsson and J Meyer, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13, 11831-11836 (2022). (DOI: 10.1021/acs.jpclett.2c03212) (abstract)

Crystal Orientation Effect on the Irradiation Mechanical Properties and Deformation Mechanism of a-Fe: Molecular Dynamic Simulations, X Huang and J Ding and K Song and SQ Lu and ZY Zhang and LS Wang, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE (2022). (DOI: 10.1007/s11665-022-07730-3) (abstract)

Interaction between Hydrated Smectite Clay Particles as a Function of Salinity (0-1 M) and Counterion Type (Na, K, Ca), XY Shen and IC Bourg, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 20990-20997 (2022). (DOI: 10.1021/acs.jpcc.2c0463620990J) (abstract)

An emb e dde d-atom method potential for studying the properties of Fe- Pb solid-liquid interface, YW Lei and JD Zhang and YE Zhang and XY Li and YC Xu and XB Wu and M Sun and CS Liu and ZG Wang, JOURNAL OF NUCLEAR MATERIALS, 572, 154041 (2022). (DOI: 10.1016/j.jnucmat.2022.154041) (abstract)

Is there a one-to-one correspondence between interparticle interactions and physical properties of liquid?, AV Mokshin and RA Khabibullin, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 608, 128297 (2022). (DOI: 10.1016/j.physa.2022.128297) (abstract)

Thermal conductivity of non-stoichiometric Li 2 TiO 3, M Sanjeev and MR Gilbert and ST Murphy, JOURNAL OF NUCLEAR MATERIALS, 572, 154037 (2022). (DOI: 10.1016/j.jnucmat.2022.154037) (abstract)

Lattice dynamics and elastic properties of alpha-U at high-temperature and high-pressure by machine learning potential simulations, H Wang and XL Pan and YF Wang and XR Chen and YX Wang and HY Geng, JOURNAL OF NUCLEAR MATERIALS, 572, 154029 (2022). (DOI: 10.1016/j.jnucmat.2022.154029) (abstract)

Lattice dynamics and elastic properties of ?-U at high-temperature and high-pressure by machine learning potential simulations, H Wang and XL Pan and YF Wang and XR Chen and YX Wang and HY Geng, JOURNAL OF NUCLEAR MATERIALS, 572, 154029 (2022). (DOI: 10.1016/j.jnucmat.2022.154029) (abstract)

Molecular dynamics study on the interfacial characteristics in the process of sub/supercritical evaporation, SW Yang and GL Guo and MR Wei, JOURNAL OF MOLECULAR LIQUIDS, 368, 120693 (2022). (DOI: 10.1016/j.molliq.2022.120693) (abstract)

Effects of carbon nanotube on methane hydrate formation by molecular dynamics simulation, TY Li and N Liu and JL Huang, JOURNAL OF MOLECULAR LIQUIDS, 368, 120621 (2022). (DOI: 10.1016/j.molliq.2022.120621) (abstract)

Investigation of the effect of pristine and functionalized carbon nanotubes in cellulose acetate butyrate for mixed-gas separation: A molecular simulation study, B Barzegar and F Feyzi, JOURNAL OF MOLECULAR LIQUIDS, 368, 120788 (2022). (DOI: 10.1016/j.molliq.2022.120788) (abstract)

Electronic-level deciphering of the desalination mechanism of high- performance graphenylene membranes, K Meng and YT Niu and JJ Xu and YX Ma and CH Zhang and S Ming and XH Yu and J Rong and HY Hou, JOURNAL OF MEMBRANE SCIENCE, 664, 121068 (2022). (DOI: 10.1016/j.memsci.2022.121068) (abstract)

Influence of chain length on structural properties of carbon molecular sieving membranes and their effects on CO2, CH4 and N2 adsorption: A molecular simulation study, S Dasgupta and M Rajasekaran and PK Roy and FM Thakkar and AD Pathak and KG Ayappa and PK Maiti, JOURNAL OF MEMBRANE SCIENCE, 664, 121044 (2022). (DOI: 10.1016/j.memsci.2022.121044) (abstract)

Phase-Separation-Induced Porous Hydrogels from Amphiphilic Triblock Copolymer with High Permeability and Mechanical Strength, MZ Lu and F Liu and R Tan and ZH Xiao and XH Dong and H Wang and LQ Tang and TJ Chen and ZL Wu and W Hong and TL Sun, CHEMISTRY OF MATERIALS, 34, 10995-11006 (2022). (DOI: 10.1021/acs.chemmater.2c03004) (abstract)

Tuning mechanical behavior of polymer materials via multi-arm crosslinked network architectures, PJ Hayes and D Konkolewicz and MB Zanjani, PHYSICAL REVIEW MATERIALS, 6, 125602 (2022). (DOI: 10.1103/PhysRevMaterials.6.125602) (abstract)

Failure and Mechanical Properties of Glassy Diblock Copolymer Thin Films, TR Zhang and N Wang and RA Riggleman, MACROMOLECULES, 55, 10880-10890 (2022). (DOI: 10.1021/acs.macromol.2c01031) (abstract)

Alginate Fiber-Grafted Polyetheramine-Driven High Ion-Conductive and Flame-Retardant Separator and Solid Polymer Electrolyte for Lithium Metal Batteries, YR Wang and TM Fang and SY Wang and C Wang and DH Li and YZ Xia, ACS APPLIED MATERIALS & INTERFACES, 14, 56780-56789 (2022). (DOI: 10.1021/acsami.2c16599) (abstract)

A noise-robust data assimilation method for crystal structure determination using powder diffraction intensity, S Yoshikawa and R Sato and R Akashi and S Todo and S Tsuneyuki, JOURNAL OF CHEMICAL PHYSICS, 157, 224112 (2022). (DOI: 10.1063/5.0125553) (abstract)

Mechanically Stable Ultrathin Layered Graphene Nanocomposites Alleviate Residual Interfacial Stresses: Implications for Nanoelectromechanical Systems, M Vassaux and WA Muller and JL Suter and A Vijayaraghavan and PV Coveney, ACS APPLIED NANO MATERIALS, 5, 17969-17976 (2022). (DOI: 10.1021/acsanm.2c03955) (abstract)

Insights into nonvolatile resistive switching in monolayer hexagonal boron nitride, S Mitra and S Mahapatra, JOURNAL OF APPLIED PHYSICS, 132, 224302 (2022). (DOI: 10.1063/5.0128682) (abstract)

Effects of Carbon Nanotube Diameter on the Fabrication and Performance of Collagen-Inspired Carbon Nanotube Films, QF Yin and P Liu and L Gao and Y Liu and YA Yuan and ZQ Zhang, INTERNATIONAL JOURNAL OF APPLIED MECHANICS, 14 (2022). (DOI: 10.1142/S175882512250048X) (abstract)

Tribological gain enabled by the synergy of copper nanoparticles and friction induced in situ tribo-click reaction, HZ Xu and LY Bao and XG Wang and R Dong and A Xie and QL Yu and Q Chen and MR Cai and F Zhou and YM Liang and WM Liu, JOURNAL OF MATERIALS CHEMISTRY A, 10, 25730-25739 (2022). (DOI: 10.1039/d2ta06570c) (abstract)

Functionalized electrodes embedded in nanopores: read-out enhancement?, M Fyta, CHEMISTRY-AN ASIAN JOURNAL (2022). (DOI: 10.1002/asia.202200916) (abstract)

Inclusion Polymerization of Pyrrole and Ethylenedioxythiophene in Assembled Triphenylamine Bis-Urea Macrocycles, MF Islam and E Adame- Ramirez and ER Williams and P Kittikhunnatham and A Wijesekera and ST Zhang and T Ge and M Stefik and MD Smith and PJ Pellechia and AB Greytak and LS Shimizu, MACROMOLECULES, 55, 11013-11022 (2022). (DOI: 10.1021/acs.macromol.2c02042) (abstract)

Ab initio molecular dynamics study of proton transport in imidazolium- based ionic liquids with added imidazole, AA Moses and C Arntsen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2022). (DOI: 10.1039/d2cp03262g) (abstract)

Quantum uncertainty effects in the dynamics of supercooled liquids: A molecular dynamics study, G Krishnan and U Harbola, PHYSICAL REVIEW E, 106, 064604 (2022). (DOI: 10.1103/PhysRevE.106.064604) (abstract)

A novel method for investigation of the impact of sterilization by gamma radiation on polycaprolactone scaffold, M Hoseini and S Hamidi and A Mohammadi and E Salehi, FRONTIERS IN PHYSICS, 10, 1071269 (2022). (DOI: 10.3389/fphy.2022.1071269) (abstract)

Elucidating the Structural, Electronic, Elastic, and Optical Properties of Bulk and Monolayer MoS2 Transition-Metal Dichalcogenides: A DFT Approach, SA Yamusa and A Shaari and NAM Alsaif and IM Alsalamah and I Isah and N Rekik, ACS OMEGA, 7, 45719-45731 (2022). (DOI: 10.1021/acsomega.2c07030) (abstract)

Microscopic Insights and Optimization of the CH4-CO2 Replacement in Natural Gas Hydrates, YL Zhang and M Cui and DX Li and GM Xin, ACS OMEGA, 7, 47239-47250 (2022). (DOI: 10.1021/acsomega.2c06502) (abstract)

Thirty Milliseconds in the Life of a Supercooled Liquid, C Scalliet and B Guiselin and L Berthier, PHYSICAL REVIEW X, 12, 041028 (2022). (DOI: 10.1103/PhysRevX.12.041028) (abstract)

Atomic-Level Structure of Zinc-Modified Cementitious Calcium Silicate Hydrate, A Morales-Melgares and Z Casar and P Moutzouri and A Venkatesh and M Cordova and AK Mohamed and KL Scrivener and P Bowen and L Emsley, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 144, 22915-22924 (2022). (DOI: 10.1021/jacs.2c06749) (abstract)

Modeling Short-Range and Three-Membered Ring Structures in Lithium Borosilicate Glasses Using a Machine-Learning Potential, S Urata, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 21507-21517 (2022). (DOI: 10.1021/acs.jpcc.2c07597) (abstract)

Antioxidant and Neuroprotective Effects of the First Tryptophyllin Found in Snake Venom (Bothrops moojeni), A Dematei and SR Costa and DC Moreira and EA Barbosa and LFF Albuquerque and AG Vasconcelos and T Nascimento and PC Silva and AE Silva-Carvalho and F Saldanha-Araujo and MCS Mancini and LGS Ponte and RMN Bezerra and FM Simabuco and A Batagin- Neto and G Brand and TKS Borges and P Eaton and JRSA Leite, JOURNAL OF NATURAL PRODUCTS, 85, 2695-2705 (2022). (DOI: 10.1021/acs.jnatprod.2c00304) (abstract)

The importance of localized modes spectral contribution to thermal conductivity in amorphous polymers, BX Li and F DeAngelis and G Chen and A Henry, COMMUNICATIONS PHYSICS, 5, 323 (2022). (DOI: 10.1038/s42005-022-01103-x) (abstract)

Unstructured Self-Assembled Molecular Lamella Induces Ultrafast Thermal Transfer through a Cathode/Separator Interphase in Lithium-Ion Batteries, JL He and WK Xian and L Tao and P Corrigan and Y Li, ACS APPLIED MATERIALS & INTERFACES (2022). (DOI: 10.1021/acsami.2c15718) (abstract)

Heat-Induced Conformational Transition Mechanism of Heat Shock Factor 1 Investigated by Tryptophan Probe, S Kawagoe and M Kumashiro and T Mabuchi and H Kumeta and K Ishimori and T Saio, BIOCHEMISTRY, 61, 2897-2908 (2022). (DOI: 10.1021/acs.biochem.2c00492) (abstract)

Molecular cluster analysis using local order parameters selected by machine learning, KZ Takahashi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 658-672 (2022). (DOI: 10.1039/d2cp03696g) (abstract)

Internal mechanical dissipation mechanisms in amorphous silicon, C Levesque and S Roorda and F Schiettekatte and N Mousseau, PHYSICAL REVIEW MATERIALS, 6, 123604 (2022). (DOI: 10.1103/PhysRevMaterials.6.123604) (abstract)

The Role of the Extrafibrillar Volume on the Mechanical Properties of Molecular Models of Mineralized Bone Microfibrils, ACS de Alcantara and LC Felix and DS Galvao and P Sollero and MS Skaf, ACS BIOMATERIALS SCIENCE & ENGINEERING (2022). (DOI: 10.1021/acsbiomaterials.2c00728) (abstract)

Molecular simulation of the adsorption of the hydration inhibitor N1,N1'-(ethane-1,2-diethyl)bis(N1-(2-aminoethyl)ethane-1,2-diamine onto montmorillonite, S Yuan and X Zhao and RC Cheng and YZ Qu and JW Xue and Y Li and JS Sun and JF Xu, CLAY MINERALS, 57, 192-201 (2022). (DOI: 10.1180/clm.2022.37) (abstract)

Pressure Stabilized Lithium-Aluminum Compounds with BothSuperconducting and Superionic Behaviors br, XM Wang and Y Wang and JJ Wang and SN Pan and Q Lu and HT Wang and DY Xing and J Sun, PHYSICAL REVIEW LETTERS, 129, 246403 (2022). (DOI: 10.1103/PhysRevLett.129.246403) (abstract)

To thread or not to thread? Effective potentials and threading interactions between asymmetric ring polymers, R Stano and CN Likos and J Smrek, SOFT MATTER, 19, 17-30 (2022). (DOI: 10.1039/d2sm01177h) (abstract)

Facet Selectivity of Cetyltrimethyl Ammonium Bromide Surfactants on Gold Nanoparticles Studied Using Molecular Simulations, AF Qadikolae and S Sharma, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 10249-10255 (2022). (DOI: 10.1021/acs.jpcb.2c06236) (abstract)

Lightweight, Thermally Insulating, Fire-Proof Graphite-Cellulose Foam, CJ Chen and YB Zhou and WQ Xie and TT Meng and XP Zhao and ZQ Pang and QY Chen and DP Liu and RL Wang and VA Yang and HL Zhang and H Xie and UH Leiste and WL Fourney and SM He and ZY Cai and ZQ Ma and T Li and LB Hu, ADVANCED FUNCTIONAL MATERIALS (2022). (DOI: 10.1002/adfm.202204219) (abstract)

Democratizing the Assessment of Thermal Robustness of Metal-Organic Frameworks, S Bonakala and A Abutaha and P Elumalai and A Samara and S Mansour and F El-Mellouhi, ACS OMEGA, 7, 46515-46523 (2022). (DOI: 10.1021/acsomega.2c05345) (abstract)

AtomAI framework for deep learning analysis of image and spectroscopy data in electron and scanning probe microscopy, M Ziatdinov and A Ghosh and CY Wong and SV Kalinin, NATURE MACHINE INTELLIGENCE, 4, 1101-1112 (2022). (DOI: 10.1038/s42256-022-00555-8) (abstract)

Stochastic Resetting for Enhanced Sampling, O Blumer and S Reuveni and B Hirshberg, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13, 11230-11236 (2022). (DOI: 10.1021/acs.jpclett.2c0305511230) (abstract)

Molecular Dynamics Simulation of the Thermal Diffusion Effect in n-Alkane Binary Mixtures, FX Chen and H Nasrabadi, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 10164-10171 (2022). (DOI: 10.1021/acs.jpcb.2c0512110164J) (abstract)

Accelerating filtration by introducing an oscillation paradigm and its atomistic origin, N Li and ZM Feng and HJ Lin and JX Zhu and K Xu, JOURNAL OF MATERIALS CHEMISTRY A, 11, 297-304 (2022). (DOI: 10.1039/d2ta06245c) (abstract)

Structural Features and Nonlinear Rheology of Self-Assembled Networks of Cross-Linked Semiflexible Polymers, S Syed and FC MacKintosh and JL Shivers, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 10741-10749 (2022). (DOI: 10.1021/acs.jpcb.2c05439) (abstract)

Plasma Oxidation of Copper: Molecular Dynamics Study with Neural Network Potentials, YT Xia and P Sautet, ACS NANO, 16, 20680-20692 (2022). (DOI: 10.1021/acsnano.2c07712) (abstract)

Insights and Heuristics for Predicting Diffusion Rates of Chemical Warfare Agents in Zirconium Metal-Organic Frameworks, BC Bukowski and RQ Snurr, ACS APPLIED MATERIALS & INTERFACES, 14, 55608-55615 (2022). (DOI: 10.1021/acsami.2c17313) (abstract)

Large-scale atomistic simulation of quantum effects in SrTiO3 from first principles, HY Wu and R He and Y Lu and ZC Zhong, PHYSICAL REVIEW B, 106, 224102 (2022). (DOI: 10.1103/PhysRevB.106.224102) (abstract)

Molecular dynamics simulation of structural evolution in crystalline and amorphous CuZr alloys upon ultrafast laser irradiation, D Iabbaden and J Amodeo and C Fusco and F Garrelie and JP Colombier, PHYSICAL REVIEW MATERIALS, 6, 126001 (2022). (DOI: 10.1103/PhysRevMaterials.6.126001) (abstract)

Influence of an N,N,N-Trimethyl-1-adamantyl Ammonium (TMAda plus ) Structure Directing Agent on Al Distributions and Pair Features in Chabazite Zeolite, XY Wang and YJ Wang and A Moini and R Gounder and EJ Maginn and WF Schneider, CHEMISTRY OF MATERIALS (2022). (DOI: 10.1021/acs.chemmater.2c01465) (abstract)

Fluctuations at Metal Halide Perovskite Grain Boundaries Create Transient Trap States: Machine Learning Assisted Ab Initio Analysis, OV Prezhdo and YF Wu and DY Liu and WB Chu and BP Wang and AS Vasenko, ACS APPLIED MATERIALS & INTERFACES (2022). (DOI: 10.1021/acsami.2c16203) (abstract)

Molecular dynamics simulation of adsorption and separation of xylene isomers by Cu-HKUST-1, GJ Ji and T Xiang and XQ Zhou and L Chen and ZH Zhang and BB Lu and XJ Zhou, RSC ADVANCES, 12, 35290-35299 (2022). (DOI: 10.1039/d2ra06873g) (abstract)

TADA: The Topology-Accommodating Direction Assignment Algorithm for Liquid Crystals, S Saha and A Acharya and GJ Wang, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022). (DOI: 10.1021/acs.jctc.2c00826) (abstract)

Clogging and Unclogging of Hydrocarbon-Contaminated Nanochannels, Z Javdani and N Hassani and F Faraji and R Zhou and C Sun and B Radha and E Neyts and FM Peeters and M Neek-Amal, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13, 11454-11463 (2022). (DOI: 10.1021/acs.jpclett.2c03016) (abstract)

Friend or Foe? Revising the Role of Oxygen in the Tribological Performance of Solid Lubricant MoS2, A Bondarev and I Ponomarev and R Muydinov and T Polcar, ACS APPLIED MATERIALS & INTERFACES, 14, 55051-55061 (2022). (DOI: 10.1021/acsami.2c15706) (abstract)

Grain boundary sliding and distortion on a nanosecond timescale induce trap states in CsPbBr3: ab initio investigation with machine learning force field, DY Liu and YF Wu and AS Vasenko and OV Prezhdo, NANOSCALE, 15, 285-293 (2022). (DOI: 10.1039/d2nr05918e) (abstract)

DNA Droplets: Intelligent, Dynamic Fluid, H Udono and J Gong and Y Sato and M Takinoue, ADVANCED BIOLOGY (2022). (DOI: 10.1002/adbi.202200180) (abstract)

Innovative Insight into O2/N2 Permeation Behavior through an Ionomer Film in Cathode Catalyst Layers of Polymer Electrolyte Membrane Fuel Cells, JB You and XJ Cheng and HY Li and JW Yin and XH Yan and GH Wei and SY Shen and JL Zhang, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11444-11453 (2022). (DOI: 10.1021/acs.jpclett.2c03210) (abstract)

Insight into the Interaction of Furfural with Metallic Surfaces in the Electrochemical Hydrogenation Process, T Lenk and S Rabet and M Sprick and G Raabe and U Schroder, CHEMPHYSCHEM (2022). (DOI: 10.1002/cphc.202200614) (abstract)

Discovery of multimechanisms of screw dislocation interaction in bcc iron from open-ended saddle point searches, XY Wang and YF Wang and W Cai and HX Xu, PHYSICAL REVIEW MATERIALS, 6, 123602 (2022). (DOI: 10.1103/PhysRevMaterials.6.123602) (abstract)

Molecular dynamics simulations of austenite-martensite interface migration in NiTi alloy, G Plummer and MI Mendelev and JW Lawson, PHYSICAL REVIEW MATERIALS, 6, 123601 (2022). (DOI: 10.1103/PhysRevMaterials.6.123601) (abstract)

Microscopic revelation of the solid-gas coupling and Knudsen effect on the thermal conductivity of silica aerogel with inter-connected pores, J Liu and P Buahom and C Lu and HY Yu and CB Park, SCIENTIFIC REPORTS, 12, 21034 (2022). (DOI: 10.1038/s41598-022-24133-5) (abstract)

Cohesin and CTCF control the dynamics of chromosome folding, P Mach and PI Kos and YX Zhan and J Cramard and S Gaudin and J Tunnermann and E Marchi and J Eglinger and J Zuin and M Kryzhanovska and S Smallwood and L Gelman and G Roth and EP Nora and G Tiana and L Giorgetti, NATURE GENETICS (2022). (DOI: 10.1038/s41588-022-01232-7) (abstract)

Deformation behavior of single-crystal magnesium during Nano-ECAP simulation, AH Altoyuri and J Syarif and Z Sajuri, HELIYON, 8, e11837 (2022). (DOI: 10.1016/j.heliyon.2022.e11837) (abstract)

Aqueous Proton Transportation in Graphene-Based Nanochannels, HM Duan and ZX Ying and LL Tian and YH Cheng and L Shi, LANGMUIR (2022). (DOI: 10.1021/acs.langmuir.2c02773) (abstract)

Boiling line and near-critical maxima of propane-nitrogen mixtures, YD Fomin, PHYSICAL REVIEW E, 106, 064102 (2022). (DOI: 10.1103/PhysRevE.106.064102) (abstract)

High-Density Nanowells Formation in Ultrafast Laser-Irradiated Thin Film Metallic Glass, M Prudent and D Iabbaden and F Bourquard and S Reynaud and Y Lack and A Borroto and JF Pierson and F Garrelie and JP Colombier, NANO-MICRO LETTERS, 14 (2022). (DOI: 10.1007/s40820-022-00850-4) (abstract)

High-Pressure Lubrication of Polyethylethylene by Molecular Dynamics Approach, R Katsukawa and L Van Sang and E Tomiyama and H Washizu, TRIBOLOGY LETTERS, 70, 101 (2022). (DOI: 10.1007/s11249-022-01638-8) (abstract)

Optimized Page Fault Handling During RDMA, A Psistakis and N Chrysos and F Chaix and M Asiminakis and M Gianioudis and P Xirouchakis and V Papaefstathiou and M Katevenis, IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS, 33, 3990-4005 (2022). (DOI: 10.1109/TPDS.2022.3175666) (abstract)

A stochastic study of the deformation and failure strain of Au bi- crystalline nanowires with a longitudinal twin boundary, R Polisetty and D Mordehai, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 169, 105061 (2022). (DOI: 10.1016/j.jmps.2022.105061) (abstract)

Modeling of nonuniform thermal deformation and high thermal stability design method for precision instruments, YJ Wang and RJ Li and P Yao and ZY Cheng and QS Pan, MEASUREMENT SCIENCE AND TECHNOLOGY, 33, 125014 (2022). (DOI: 10.1088/1361-6501/ac87c3) (abstract)

Molecular-scale investigation on relationship between thermal conductivity and the structure of crosslinked epoxy resin, YB Zhao and G Kikugawa and Y Kawagoe and K Shirasu and T Okabe, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 198, 123429 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123429) (abstract)

Localization and macroscopic instability in nanoporous metals, ZT Sun and TF Guo and KI Elkhodary and H Yang and NA Zhou and S Tang, ACTA MECHANICA SINICA, 38, 121538 (2022). (DOI: 10.1007/s10409-022-21538-x) (abstract)

Shear-driven reactions of organosulfur compounds on ferrous surfaces: A molecular dynamics study, K Mohammadtabar and SJ Eder and N Dorr and A Martini, TRIBOLOGY INTERNATIONAL, 176, 107922 (2022). (DOI: 10.1016/j.triboint.2022.107922) (abstract)

A potential C-S-H nucleation mechanism: atomistic simulations of the portlandite to C-S-H transformation, XM Aretxabaleta and J Lopez- Zorrilla and C Labbez and I Etxebarria and H Manzano, CEMENT AND CONCRETE RESEARCH, 162, 106965 (2022). (DOI: 10.1016/j.cemconres.2022.106965) (abstract)

The effect of Ni content on phase transformation behavior of NiTi alloys: An atomistic modeling study, GT Li and TY Yu and N Zhang and MJ Chen, COMPUTATIONAL MATERIALS SCIENCE, 215, 111804 (2022). (DOI: 10.1016/j.commatsci.2022.111804) (abstract)

Molecular dynamics simulation of the tensile response and deformation mechanism of diamond/TiC combinations, JH Zhou and YF Li and CY Lu and HX Li and WJ Zheng and YH Ma and ZL Gao and JG Yang and YM He, COMPUTATIONAL MATERIALS SCIENCE, 215, 111779 (2022). (DOI: 10.1016/j.commatsci.2022.111779) (abstract)

A tungsten deep neural-network potential for simulating mechanical property degradation under fusion service environment, XY Wang and YA Wang and LF Zhang and FZ Dai and H Wang, NUCLEAR FUSION, 62, 126013 (2022). (DOI: 10.1088/1741-4326/ac888b) (abstract)

Molecular dynamics simulation to elucidate effects of spatial geometry on interactions between an edge dislocation and rigid, impenetrable precipitate in Cu, K Tsugawa and S Hayakawa and T Okita and M Aichi and M Itakura and K Suzuki, COMPUTATIONAL MATERIALS SCIENCE, 215, 111806 (2022). (DOI: 10.1016/j.commatsci.2022.111806) (abstract)

Performance of different traditional and machine learning-based atomistic potential functions in the simulation of mechanical behavior of Fe nanowires, SSMN Souq and FA Ghasemi and MMS Fakhrabadi, COMPUTATIONAL MATERIALS SCIENCE, 215, 111807 (2022). (DOI: 10.1016/j.commatsci.2022.111807) (abstract)

Strength criterion of graphene GBs combining discrete bond strength and varied bond stretch, GQ Zhang and HC Liu and Y Chen and HS Qin and YL Liu, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 169, 105080 (2022). (DOI: 10.1016/j.jmps.2022.105080) (abstract)

Hierarchical multiscale crystal plasticity framework for plasticity and strain hardening of multi-principal element alloys, QH Fang and WZ Lu and Y Chen and H Feng and PK Liaw and J Li, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 169, 105067 (2022). (DOI: 10.1016/j.jmps.2022.105067) (abstract)

Stabilizing defective coherent twin boundaries for strong and stable nanocrystalline nanotwinned Cu, GY Li and Y Yang and BY Gou and JY Zhang and J Li and YQ Wang and LF Cao and G Liu and XD Ding and J Sun, ACTA MATERIALIA, 241, 118368 (2022). (DOI: 10.1016/j.actamat.2022.118368) (abstract)

Shear-induced amorphization in nanocrystalline NiTi micropillars under large plastic deformation, P Hua and B Wang and C Yu and YL Han and QP Sun, ACTA MATERIALIA, 241, 118358 (2022). (DOI: 10.1016/j.actamat.2022.118358) (abstract)

Interaction between disclinated non-equilibrium grain boundaries and radiation-induced interstitial/vacancy in tungsten, ZZ Zhou and HX Xie and GH Lu, NUCLEAR FUSION, 62, 126031 (2022). (DOI: 10.1088/1741-4326/ac90d6) (abstract)

Revealing the influence of carbon on shear-coupled grain boundary migrationin alpha-iron via molecular dynamics simulations, C Wang and Y Wang and ZT Yu and J Yin and WS Lai, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 085001 (2022). (DOI: 10.1088/1361-651X/ac919a) (abstract)

Surface-Roughness-Induced Control of the Interfacial Failure Mode and Bonding Strength: Atomistic Case Study in an Asphalt-Aggregate System, Z Du and XY Zhu, JOURNAL OF MATERIALS IN CIVIL ENGINEERING, 34, 04022334 (2022). (DOI: 10.1061/(ASCE)MT.1943-5533.0004507) (abstract)

Mobile ions site identification through the isoconfigurational ensemble to reveal the ion dynamics diversity in a glass, C Balbuena and MA Frechero, COMPUTATIONAL MATERIALS SCIENCE, 215, 111821 (2022). (DOI: 10.1016/j.commatsci.2022.111821) (abstract)

On the properties and deterioration mechanism of fibre-matrix interfaces of FRP composites under coupled thermal-mechanical actions, K Lin and T Yu, COMPOSITES PART A-APPLIED SCIENCE AND MANUFACTURING, 163, 107211 (2022). (DOI: 10.1016/j.compositesa.2022.107211) (abstract)

Unusual effect of high pressures on phase transformations in Ni62Nb38 alloy, BN Galimzyanov and MA Doronina and AV Mokshin, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 171, 110995 (2022). (DOI: 10.1016/j.jpcs.2022.110995) (abstract)

Machine learning-generated TIP4P-BGWT model for liquid and supercooled water, J Wang and YG Zheng and HW Zhang and HF Ye, JOURNAL OF MOLECULAR LIQUIDS, 367, 120459 (2022). (DOI: 10.1016/j.molliq.2022.120459) (abstract)

Crack mediated dislocation activities in Al/Ti nanolayered composites: an atomistic study, SK Maurya and S Chandra and JF Nie and A Alankar, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 085005 (2022). (DOI: 10.1088/1361-651X/ac99d0) (abstract)

In silico study of liquid crystalline phases formed by bent-shaped molecules with excluded volume type interactions, P Kubala and W Tomczyk and M Ciesla, JOURNAL OF MOLECULAR LIQUIDS, 367, 120156 (2022). (DOI: 10.1016/j.molliq.2022.120156) (abstract)

Molecular dynamics simulations on photoinduced switchable Tg and self- healing behaviors of azobenzene-containing polymers, YQ Zhang and H Yang and YG Sun and XR Zheng and YF Guo, COMPUTATIONAL MATERIALS SCIENCE, 215, 111810 (2022). (DOI: 10.1016/j.commatsci.2022.111810) (abstract)

Origin of variable propensity for anomalous slip in body-centered cubic metals, R Groger, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 085007 (2022). (DOI: 10.1088/1361-651X/ac9b79) (abstract)

Investigations on microstructure and mechanical properties of boron nitride fiber using experimental and numerical methods, Y Liu and YC Pan and DQ Yin and SF Song and LY Lin and XL Qi and R Li and MX Zhang and JY Yao, MATERIALS TODAY COMMUNICATIONS, 33, 104554 (2022). (DOI: 10.1016/j.mtcomm.2022.104554) (abstract)

Graphene multilayers nanoribbons with chirality from molecular dynamics, FZ Zanane and K Sadki and LB Drissi and EH Saidi and M Bousmina, MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID- STATE MATERIALS, 286, 115982 (2022). (DOI: 10.1016/j.mseb.2022.115982) (abstract)

Coupling hybrid membrane capacitive deionization (HMCDI) with electric- enhanced direct contact membrane distillation (EE-DCMD) for lithium/cobalt separation and concentration, LJ Jiang and L Zhu and L Chen and Y Ding and W Zhang and S Brice, SEPARATION AND PURIFICATION TECHNOLOGY, 302, 122082 (2022). (DOI: 10.1016/j.seppur.2022.122082) (abstract)

Reaction mechanism of core-shell Al@SiO2 nanoparticles from molecular dynamics simulations, JP Zhang and EP Wang and CL Yu and JP Xie and CM Tang and Y Jia, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 085009 (2022). (DOI: 10.1088/1361-651X/ac9d55) (abstract)

Molecular dynamics simulation of glass transition and thermal stability of novel silicone elastomer and its nanocomposites, JJ Qu and K Gao and GY Hou and LQ Zhang and YL Lu and J Liu, MATERIALS TODAY COMMUNICATIONS, 33, 104517 (2022). (DOI: 10.1016/j.mtcomm.2022.104517) (abstract)

Modeling Atomistic Dynamic Fracture Mechanisms Using a Progressive Transformer Diffusion Model, MJ Buehler, JOURNAL OF APPLIED MECHANICS- TRANSACTIONS OF THE ASME, 89, 121009 (2022). (DOI: 10.1115/1.4055730) (abstract)

Prediction and screening of glass properties based on high-throughput molecular dynamics simulations and machine learning, Y Yang and J Han and H Zhai and JR Chen and Q Jiang and SY Chen and B Li and X Cao, JOURNAL OF NON-CRYSTALLINE SOLIDS, 597, 121927 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121927) (abstract)

A Stochastic Reduced-Order Model for Statistical Microstructure Descriptors Evolution, A Tran and T Wildey and J Sun and DH Liu and Y Wang, JOURNAL OF COMPUTING AND INFORMATION SCIENCE IN ENGINEERING, 22, 061005 (2022). (DOI: 10.1115/1.4054237) (abstract)

Molecular dynamics simulations of Mo nanoparticles sputtering under irradiation, C Panetier and A Ruiz-Moreno and F Rossi and T Roubille and G Zerovnik and A Plompen and N Moncoffre and Y Pipon, PHYSICA SCRIPTA, 97, 125003 (2022). (DOI: 10.1088/1402-4896/ac9c9f) (abstract)

Mixing effect in Zr-Cu metallic liquids, XA Luo and H Kang and XF Niu and JW Qiao and KK Song and WM Wang and JY Qin and SP Pan, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 085011 (2022). (DOI: 10.1088/1361-651X/ac9d56) (abstract)

Dislocation nucleation mechanisms during nanoindentation of concentrated FeNiCr alloys: unveiling the effects of Cr through molecular simulations, FJ Dominguez-Gutierrez and A Ustrzycka and QQ Xu and R Alvarez-Donado and S Papanikolaou and MJ Alava, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 085010 (2022). (DOI: 10.1088/1361-651X/ac9d54) (abstract)

Exploring the thermal conductivity and mechanical properties of BN- doped graphyne, AE Senturk and G Akgun, JOURNAL OF MOLECULAR MODELING, 28, 383 (2022). (DOI: 10.1007/s00894-022-05379-2) (abstract)

Effect of groove-textured 4H-SiC on the deformation behavior of deposited film using molecular dynamics, LH Xue and G Feng and B Gao and S Liu, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 1100 (2022). (DOI: 10.1007/s00339-022-06245-x) (abstract)

The concealed solid-solid structural phase transition of Fe70Ni10Cr20 under high pressure, CK Li and ZW Luo and Z Tian and KJ Dong, MATERIALS TODAY COMMUNICATIONS, 33, 104499 (2022). (DOI: 10.1016/j.mtcomm.2022.104499) (abstract)

Phase Behavior of Polymer-Grafted Nanoparticles in Homopolymer Blends from Simulations, AP Santos and AL Frischknecht, MACROMOLECULES, 55, 10245-10254 (2022). (DOI: 10.1021/acs.macromol.2c01684) (abstract)

Specific Ion and Electric Field Controlled Diverse Ion Distribution and Electroosmotic Transport in a Polyelectrolyte Brush Grafted Nanochannel, TH Pial and S Das, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 10543-10553 (2022). (DOI: 10.1021/acs.jpcb.2c05524) (abstract)

Electric Field-Driven Ultraefficient Li+/Mg2+Separation through Graphyne Membrane, JJ Li and F Fang and Y Zhang and ZY Dai and JQ Hu and QQ Zhou and GB Zhou and Z Yang, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 61, 18080-18089 (2022). (DOI: 10.1021/acs.iecr.2c03252) (abstract)

Applying a generic and fast coarse-grained molecular dynamics model to extensively study the mechanical behavior of polymer nanocomposites, M Ries and J Seibert and P Steinmann and S Pfaller, EXPRESS POLYMER LETTERS, 16, 1304-1321 (2022). (DOI: 10.3144/expresspolymlett.2022.94) (abstract)

Molecular Dynamics Study of Interfacial Properties for Crude Oil with Pure and Impure CH4, ZZ Dong and XL Ma and HB Xu and WR Li and SH Qian and ZB Wang and ZX Liu and G Lei, APPLIED SCIENCES-BASEL, 12, 12239 (2022). (DOI: 10.3390/app122312239) (abstract)

The Influence of Carbides on Atomic-Scale Mechanical Properties of Carbon Steel: A Molecular Dynamics Study, L Zhang and LL Yang and K Sun and PJ Zhu and KR Chen, NANOMATERIALS, 12, 4179 (2022). (DOI: 10.3390/nano12234179) (abstract)

Hedgehog, Chamomile, and Multipetal Polymeric Structures on the Nanoparticle Surface: Computer Modelling, ZR Saraev and AA Lazutin and VV Vasilevskaya, MOLECULES, 27, 8535 (2022). (DOI: 10.3390/molecules27238535) (abstract)

Molecular Dynamics Simulations of the Mechanical Properties of Cellulose Nanocrystals-Graphene Layered Nanocomposites, XL Zhang and ZY Chen and LY Lu and JK Wang, NANOMATERIALS, 12, 4170 (2022). (DOI: 10.3390/nano12234170) (abstract)

Friction and Wear in Nanoscratching of Single Crystals: Effect of Adhesion and Plasticity, JQ Hu and QL Zeng, NANOMATERIALS, 12, 4191 (2022). (DOI: 10.3390/nano12234191) (abstract)

Mechanism of Hexane Displaced by Supercritical Carbon Dioxide: Insights from Molecular Simulations, JS Song and ZY Zhu and L Liu, MOLECULES, 27, 8340 (2022). (DOI: 10.3390/molecules27238340) (abstract)

Molecular Dynamics Study on Structure, Vibrational Properties, and Transport Coefficients of Liquid Alumina, XL Zhou and YF Zhou and Y Deng and YM Zhang, MATERIALS, 15, 8370 (2022). (DOI: 10.3390/ma15238370) (abstract)

Thermal Properties of Porous Silicon Nanomaterials, AS Fedorov and AS Teplinskaia, MATERIALS, 15, 8678 (2022). (DOI: 10.3390/ma15238678) (abstract)

Cooling-Rate Computer Simulations for the Description of Crystallization of Organic Phase-Change Materials, VM Nazarychev and AD Glova and SV Larin and AV Lyulin and SV Lyulin and AA Gurtovenko, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 23, 14576 (2022). (DOI: 10.3390/ijms232314576) (abstract)

Rational Design of Solid Polymer Electrolyte Based on Ionic Liquid Monomer for Supercapacitor Applications via Molecular Dynamics Study, B Demir and KY Chan and S Livi, POLYMERS, 14, 5106 (2022). (DOI: 10.3390/polym14235106) (abstract)

Enthalpic Interactions and Solution Behaviors of Solvent-Free Polymer Brushes, YJ Chen and HY Yu, POLYMERS, 14, 5237 (2022). (DOI: 10.3390/polym14235237) (abstract)

Stochastic atomic modeling and optimization with fullrmc, B Aoun, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 55, 1664-1676 (2022). (DOI: 10.1107/S1600576722008536) (abstract)

Structure and Thermophysical Properties of Molten Calcium-Containing Multi-Component Chlorides by Using Specific BMH Potential Parameters, XL Wei and DD Chen and SL Liu and WL Wang and J Ding and JF Lu, ENERGIES, 15, 8878 (2022). (DOI: 10.3390/en15238878) (abstract)

Modulating Directional Movement of Graphene Nanoflake Using a Channel, R Li and B An and JH Liu and Q Peng, CRYSTALS, 12, 1830 (2022). (DOI: 10.3390/cryst12121830) (abstract)

Molecular dynamics study of liquid-vapor transition in underwater electrical wire explosion, ZG Liu and C Xu and YY Fu and P Wang and XB Zou and XX Wang, PHYSICS OF PLASMAS, 29, 123503 (2022). (DOI: 10.1063/5.0122202) (abstract)

Strengthening Modulus and Softening Strength of Nanoporous Gold in Multiaxial Tension: Insights from Molecular Dynamics, JJ Li and J Li and YH Chen and J Chen, NANOMATERIALS, 12, 4381 (2022). (DOI: 10.3390/nano12244381) (abstract)

The Challenges of Modeling Defect Behavior and Plasticity across Spatial and Temporal Scales: A Case Study of Metal Bilayer Impact, L Granger and MJ Chen and D Brenner and M Zikry, METALS, 12, 2036 (2022). (DOI: 10.3390/met12122036) (abstract)

Chirality-Dependent and Intrinsic Auxeticity for Single-Walled Carbon Nanotubes, HN Zhang and Y Fan and HS Shen, MATERIALS, 15, 8720 (2022). (DOI: 10.3390/ma15248720) (abstract)

Deformation Behavior of Crystalline Cr-Ni Multilayer Coatings by Using Molecular Dynamics Simulation, KJ Seo and DE Kim, LUBRICANTS, 10, 357 (2022). (DOI: 10.3390/lubricants10120357) (abstract)

Temperature and Crystalline Orientation-Dependent Plastic Deformation of FeNiCrCoMn High-Entropy Alloy by Molecular Dynamics Simulation, F Yang and J Cai and Y Zhang and JP Lin, METALS, 12, 2138 (2022). (DOI: 10.3390/met12122138) (abstract)

Incipience of Plastic Flow in Aluminum with Nanopores: Molecular Dynamics and Machine-Learning-Based Description, AE Mayer and PN Mayer and MV Lekanov and BA Panchenko, METALS, 12, 2158 (2022). (DOI: 10.3390/met12122158) (abstract)

Molecular dynamics study on the mechanical properties of nanocrystalline Ni-W alloys with bimodal structure, G Li and RP Wang and QX Cai and F Zhang and DS Zhu and FT Li, MATERIALS RESEARCH EXPRESS, 9, 125008 (2022). (DOI: 10.1088/2053-1591/aca6c3) (abstract)

Dependence of Incidence Angle and Flux Density in the Damage Effect of Atomic Oxygen on Kapton Film, W Zhao and Q Wei and CJ Huang and YS Zhu and N Hu, POLYMERS, 14, 5444 (2022). (DOI: 10.3390/polym14245444) (abstract)

Fractional Coupling of Primary and Johari-Goldstein Relaxations in a Model Polymer, CA Massa and F Puosi and D Leporini, POLYMERS, 14, 5560 (2022). (DOI: 10.3390/polym14245560) (abstract)

Adaptive Distributed Parallel Training Method for a Deep Learning Model Based on Dynamic Critical Paths of DAG, Y Zeng and W Wang and Y Ding and JL Zhang and YJ Ren and GZ Yi, MATHEMATICS, 10, 4788 (2022). (DOI: 10.3390/math10244788) (abstract)

The Interaction between He Bubble and Migrating Grain Boundary Induced by Shear Loading, Q Zhu and JL Shao and P Wang, METALS, 12, 2012 (2022). (DOI: 10.3390/met12122012) (abstract)

Molecular Dynamical Investigation of Lithium-Ion Adsorption on Multilayer Fullerene, JB Lu and J Guan and H Chen and MH Li and ZW Hua and FZ Niu and Y Zhang, COATINGS, 12, 1824 (2022). (DOI: 10.3390/coatings12121824) (abstract)

Strong Coulomb coupling influences ion and neutral temperatures in atmospheric pressure plasmas, MD Acciarri and C Moore and SD Baalrud, PLASMA SOURCES SCIENCE & TECHNOLOGY, 31, 125005 (2022). (DOI: 10.1088/1361-6595/aca69c) (abstract)

Influence of Target-Substrate Distance on the Transport Process of Sputtered Atoms: MC-MD Multiscale Coupling Simulation, G Zhu and QX Du and BJ Xiao and GX Chen and ZY Gan, MATERIALS, 15, 8904 (2022). (DOI: 10.3390/ma15248904) (abstract)

Molecular Dynamics Simulation of Poly(Ether Ether Ketone) (PEEK) Polymer to Analyze Intermolecular Ordering by Low Wavenumber Raman Spectroscopy and X-ray Diffraction, XR Yang and S Yokokura and T Nagahama and M Yamaguchi and T Shimada, POLYMERS, 14, 5406 (2022). (DOI: 10.3390/polym14245406) (abstract)

Effect of solute atoms on grain boundary stability of nanocrystalline Ni-Co alloy, XT Chen and XF Lu and JQ Ren and HT Xue and FL Tang and YT Ding, JOURNAL OF MATERIALS SCIENCE, 57, 21352-21362 (2022). (DOI: 10.1007/s10853-022-08001-1) (abstract)

Kinetics of Drug Release from Clay Using Enhanced Sampling Methods, A Borrego-Sanchez and J Debnath and M Parrinello, PHARMACEUTICS, 14, 2586 (2022). (DOI: 10.3390/pharmaceutics14122586) (abstract)

A molecular dynamics study on water lubrication of amorphous cotton fiber sliding against chromium, PW Fan and LY Geng and KX Jiang and WJ Fang and YQ Zhang, MATERIALS RESEARCH EXPRESS, 9, 125304 (2022). (DOI: 10.1088/2053-1591/aca7b4) (abstract)

DeePKS plus ABACUS as a Bridge between Expensive Quantum Mechanical Models and Machine Learning Potentials, WF Li and Q Ou and YX Chen and Y Cao and RX Liu and CY Zhang and DY Zheng and C Cai and XF Wu and H Wang and MH Chen and LF Zhang, JOURNAL OF PHYSICAL CHEMISTRY A (2022). (DOI: 10.1021/acs.jpca.2c05000) (abstract)

Interaction between Hydrated Smectite Clay Particles as a Function of Salinity (0-1 M) and Counterion Type (Na, K, Ca), XY Shen and IC Bourg, JOURNAL OF PHYSICAL CHEMISTRY C (2022). (DOI: 10.1021/acs.jpcc.2c04636) (abstract)

Elucidating the Initial Oxidation of Pt(111) Using Large-Scale Atomistic Thermodynamics: A ReaxFF Study, D Boden and IMN Groot and J Meyer, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 20020-20027 (2022). (DOI: 10.1021/acs.jpcc.2c05769) (abstract)

Effects of Contact Behavior and Electric Field on Electrohydrodynamics of Nanodroplets, XZ Pan and QQ Cao and DD Liu and ZY Wu, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 96, 3015-3024 (2022). (DOI: 10.1134/S0036024422130222) (abstract)

Magnetocaloric effect in ScGdTbDyHo high-entropy alloy: Impact of synthesis route, SA Uporov and SK Estemirova and EV Sterkhov and IA Balyakin and AA Rempel, INTERMETALLICS, 151, 107678 (2022). (DOI: 10.1016/j.intermet.2022.107678) (abstract)

Mechanical characterization of nanoporous two-dimensional Ti3C2 MXene membranes, M Gounzari and Y Belkassmi and A Kotri and M Bouzelmad and L El Maimouni, CHINESE JOURNAL OF PHYSICS, 80, 275-284 (2022). (DOI: 10.1016/j.cjph.2022.10.012) (abstract)

Trapping of waves in a flowing dusty plasma, K Kumar and P Bandyopadhyay and S Singh and A Sen, PHYSICS OF PLASMAS, 29, 123703 (2022). (DOI: 10.1063/5.0127067) (abstract)

Molecular Dynamics Simulations of Primary Radiation Damage in Silicon Carbide, E Kucal and K Czerski and Z Koziol, ACTA PHYSICA POLONICA A, 142, 747-752 (2022). (DOI: 10.12693/APhysPolA.142.747) (abstract)

Atomistic simulation of shear deformation at bcc-Fe grain boundary and precipitation strengthening by Cr23C6, K Nakamura and T Kumagai and T Ohnuma, MATERIALS TODAY COMMUNICATIONS, 33, 104711 (2022). (DOI: 10.1016/j.mtcomm.2022.104711) (abstract)

Simulations of irradiation resistance and mechanical properties under irradiation of high-entropy alloy NiCoCrFe, Y Yu and Y Yu, MATERIALS TODAY COMMUNICATIONS, 33, 104308 (2022). (DOI: 10.1016/j.mtcomm.2022.104308) (abstract)

Mechanochemically driven formation of protective carbon films from ethanol environment, A Shirani and Y Li and J Smith and JF Curry and P Lu and M Wilson and M Chandross and N Argibay and D Berman, MATERIALS TODAY CHEMISTRY, 26, 101112 (2022). (DOI: 10.1016/j.mtchem.2022.101112) (abstract)

Structure of Hydrocarbon Fluid and Couette Flows in Slit Pores with Pyrophyllite Walls, MA Logunov and AG Kalinichev and VV Pisarev, POLYMER SCIENCE SERIES A, 64, 908-917 (2022). (DOI: 10.1134/S0965545X2270047X) (abstract)

Slip transmutation between basal < a > dislocation and 11(2)over-bar1 twinning across 11(2)over-bar4 twin boundary in titanium, XX Liu and XL Yin and XF Yang and H Chen and J Wang, SCRIPTA MATERIALIA, 221, 114957 (2022). (DOI: 10.1016/j.scriptamat.2022.114957) (abstract)

Revealing the atomic-scale evolution of sessile disconnections on twin boundaries during deformation, ZD Kou and R Huang and YQ Yang and T Feng and S Tang and S Lan and LX Yang, SCRIPTA MATERIALIA, 221, 114956 (2022). (DOI: 10.1016/j.scriptamat.2022.114956) (abstract)

Deformation mechanism in the mechanical response of nano polycrystalline HCP Zr and Zr-2.5 Nb: An atomistic study, C Dai and N Ofori-Opoku, MATERIALS TODAY COMMUNICATIONS, 33, 104440 (2022). (DOI: 10.1016/j.mtcomm.2022.104440) (abstract)

Solid-gas interface thermal conductance for the thermal barrier coating with surface roughness: The confinement effect, X Zhao and JW Jiang, CHINESE PHYSICS B, 31, 126802 (2022). (DOI: 10.1088/1674-1056/ac9041) (abstract)

Bimetallic NiM/C (M = Cu and Mo) Catalysts for the Hydrogen Oxidation Reaction: Deciphering the Role of Unintentional Surface Oxides in the Activity Enhancement, AG Oshchepkov and PA Simonov and AN Kuznetsov and SA Shermukhamedov and RR Nazmutdinov and RI Kvon and VI Zaikovskii and TY Kardash and EA Fedorova and O Cherstiouk and A Bonnefont and ER Savinova, ACS CATALYSIS, 12, 15341-15351 (2022). (DOI: 10.1021/acscatal.2c03720) (abstract)

Toward a Mobility-Preserving Coarse-Grained Model: A Data-Driven Approach, S Bag and MK Meinel and F Mueller-Plathe, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 7108-7120 (2022). (DOI: 10.1021/acs.jctc.2c00898) (abstract)

Velocity Dependence of Moire Friction, YM Song and X Gao and A Hinaut and S Scherb and SY Huang and T Glatzel and O Hod and M Urbakh and E Meyer, NANO LETTERS, 22, 9529-9536 (2022). (DOI: 10.1021/acs.nanolett.2c03667) (abstract)

Reactive Molecular Dynamics Simulation of the Structural Damages of the B-DNA Induced by the Oxidation/Nitration of Guanine, ME Izadi and H Sabzyan, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 10347-10359 (2022). (DOI: 10.1021/acs.jpcb.2c05151) (abstract)

The Chromatin Regulator HMGA1a Undergoes Phase Separation in the Nucleus, HJ Zhu and M Narita and JA Joseph and G Krainer and WE Arter and I Olan and KL Saar and N Ermann and JR Espinosa and Y Shen and MA Kuri and RZ Qi and TJ Welsh and R Collepardo-Guevara and M Narita and TPJ Knowles, CHEMBIOCHEM (2022). (DOI: 10.1002/cbic.202200450) (abstract)

Thermal diffusion of ionic species in charged nanochannels, WQ Chen and M Sedighi and AP Jivkov, NANOSCALE, 15, 215-229 (2022). (DOI: 10.1039/d2nr05504j) (abstract)

Abnormally fast crack propagation induced by short-range ordering in iron-cobalt alloys: A combined experiments and molecular dynamics simulations, YL Li and Z Huang and K Wang and DB Yang and FY Ding and WJ Qiang, JOURNAL OF ALLOYS AND COMPOUNDS, 924, 166649 (2022). (DOI: 10.1016/j.jallcom.2021.166649) (abstract)

Machine learning interatomic potential for simulations of carbon at extreme conditions, JT Willman and K Nguyen-Cong and AS Williams and AB Belonoshko and SG Moore and AP Thompson and MA Wood and II Oleynik, PHYSICAL REVIEW B, 106, L180101 (2022). (DOI: 10.1103/PhysRevB.106.L180101) (abstract)

Finite element method-discrete element method bridging coupling for the modeling of gouge, M Voisin-Leprince and J Garcia-Suarez and G Anciaux and JF Molinari, INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING (2022). (DOI: 10.1002/nme.7171) (abstract)

Molecular Dynamics Simulation of the Thermal Diffusion Effect in n-Alkane Binary Mixtures, FX Chen and H Nasrabadi, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c05121) (abstract)

Examining the Long-Range Effect in Very Long Graphene Nanoribbons: A First-Principles Study, S Feng and Y Luo and J Jiang and S Wang, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11223-11229 (2022). (DOI: 10.1021/acs.jpclett.2c03184) (abstract)

DeepCV: A Deep Learning Framework for Blind Search of Collective Variables in Expanded Configurational Space, R Ketkaew and S Luber, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 62, 6352-6364 (2022). (DOI: 10.1021/acs.jcim.2c00883) (abstract)

An Overview of the Oil plus Brine Two-Phase System in the Presence of Carbon Dioxide, Methane, and Their Mixture, AKN Nair and MFAC Ruslan and RH Cui and SY Sun, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 61, 17766-17782 (2022). (DOI: 10.1021/acs.iecr.2c03089) (abstract)

Stochastic Resetting for Enhanced Sampling, O Blumer and S Reuveni and B Hirshberg, JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2022). (DOI: 10.1021/acs.jpclett.2c03055) (abstract)

Machine learning surrogate models for strain-dependent vibrational properties and migration rates of point defects, C Lapointe and TD Swinburne and L Proville and CS Becquart and N Mousseau and MC Marinica, PHYSICAL REVIEW MATERIALS, 6, 113803 (2022). (DOI: 10.1103/PhysRevMaterials.6.113803) (abstract)

Elucidating the Structural, Electronic, Elastic, and Optical Properties of Bulk and Monolayer MoS2 Transition-Metal Dichalcogenides: A DFT Approach, SA Yamusa and A Shaari and NAM Alsaif and IM Alsalamah and I Isah and N Rekik, ACS OMEGA (2022). (DOI: 10.1021/acsomega.1c07030) (abstract)

Shear transformations in metallic glasses without excessive and predefinable defects, Z Zhang and J Ding and E Ma, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 119, e2213941119 (2022). (DOI: 10.1073/pnas.2213941119) (abstract)

In silico study on probing atomistic insights into structural stability and tensile properties of Fe-doped hydroxyapatite single crystals, S Basu and S Nag and NB Kottan and B Basu, SCIENTIFIC REPORTS, 12 (2022). (DOI: 10.1038/s41598-022-24904-0) (abstract)

Research on the effect of cutting parameters on the machinability of polycrystalline Fe-Cr-W alloy by molecular dynamics simulation, TW Zhou and QT Wu and JW Che and ZZ Wang and GF Zhao and H Wu and B Guo, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART B-JOURNAL OF ENGINEERING MANUFACTURE (2022). (DOI: 10.1177/09544054221138903) (abstract)

Parametric decay induced first-order phase transition in two- dimensional Yukawa crystals, S Maity and G Arora, SCIENTIFIC REPORTS, 12, 20430 (2022). (DOI: 10.1038/s41598-022-24988-8) (abstract)

Antifouling graphene oxide membranes for oil-water separation via hydrophobic chain engineering, C Yang and MY Long and CT Ding and RN Zhang and SY Zhang and JQ Yuan and KD Zhi and ZY Yin and Y Zheng and YW Liu and H Wu and ZY Jiang, NATURE COMMUNICATIONS, 13, 7334 (2022). (DOI: 10.1038/s41467-022-35105-8) (abstract)

Thermal Conductivity of Hydrous Wadsleyite Determined by Non- Equilibrium Molecular Dynamics Based on Machine Learning, D Wang and ZQ Wu and X Deng, GEOPHYSICAL RESEARCH LETTERS, 49, e2022GL100337 (2022). (DOI: 10.1029/2022GL100337) (abstract)

An Inorganic-Dominate Molecular Diluent Enables Safe Localized High Concentration Electrolyte for High-Voltage Lithium-Metal Batteries, QQ Liu and Y Liu and ZR Chen and Q Ma and YR Hong and JH Wang and YF Xu and W Zhao and ZK Hu and X Hong and JW Wang and XL Fan and HB Wu, ADVANCED FUNCTIONAL MATERIALS (2022). (DOI: 10.1002/adfm.202209725) (abstract)

The mechanical response and microscopic deformation mechanism of graphene foams tuned by long carbon nanotubes and short crosslinkers, S Wang and T Yang and C Wang and LH Liang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2022). (DOI: 10.1039/d2cp04221e) (abstract)

Comparing the accuracy of melting temperature prediction methods for high entropy alloys, S Mishra and KG Vishnu and A Strachan, JOURNAL OF APPLIED PHYSICS, 132, 205901 (2022). (DOI: 10.1063/5.0101548) (abstract)

The effect of defect and substitution on barocaloric performance of neopentylglycol plastic crystals, FB Li and C Niu and X Xu and M Li and H Wang, APPLIED PHYSICS LETTERS, 121, 223902 (2022). (DOI: 10.1063/5.0131123) (abstract)

Complexes plus plus : Efficient and versatile coarse-grained simulations of protein complexes and their dense solutions, M Linke and PK Quoika and B Bramas and J Kofinger and G Hummer, JOURNAL OF CHEMICAL PHYSICS, 157, 204802 (2022). (DOI: 10.1063/5.0117520) (abstract)

Tunable Colloids with Dipolar and Depletion Interactions: Toward Field- Switchable Crystals and Gels, S Semwal and C Clowe-Coish and I Saika- Voivod and A Yethiraj, PHYSICAL REVIEW X, 12, 041021 (2022). (DOI: 10.1103/PhysRevX.12.041021) (abstract)

Comparison of the static structure factor at long wavelengths for a dusty plasma liquid and other liquids, V Zhuravlyov and J Goree and JF Douglas and P Elvati and A Violi, PHYSICAL REVIEW E, 106, 055212 (2022). (DOI: 10.1103/PhysRevE.106.055212) (abstract)

Universal mechanical instabilities in the energy landscape of amorphous solids: Evidence from athermal quasistatic expansion, UA Dattani and S Karmakar and P Chaudhuri, PHYSICAL REVIEW E, 106, 055004 (2022). (DOI: 10.1103/PhysRevE.106.055004) (abstract)

Amorphous Kane-Mele model in disordered hyperuniform two-dimensional networks, JY Ma and HQ Huang, PHYSICAL REVIEW B, 106 (2022). (DOI: 10.1103/PhysRevB.106.195150) (abstract)

On the equivalence of nonequilibrium and equilibrium measurements of slip in molecular dynamics simulations, NG Hadjiconstantinou and MM Swisher, PHYSICAL REVIEW FLUIDS, 7, 114203 (2022). (DOI: 10.1103/PhysRevFluids.7.114203) (abstract)

Ice friction at the nanoscale, L Baran and P Llombart and W Rzysko and LG MacDowell, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 119, e2209545119 (2022). (DOI: 10.1073/pnas.2209545119) (abstract)

Electronic pair alignment and roton feature in the warm dense electron gas, T Dornheim and Z Moldabekov and J Vorberger and H Kahlert and M Bonitz, COMMUNICATIONS PHYSICS, 5, 304 (2022). (DOI: 10.1038/s42005-022-01078-9) (abstract)

Modulating the mass sensitivity of graphene resonators via kirigami, PC Zhu and H Zhang and XB Zhang and W Cao and Q Wang, NANOTECHNOLOGY, 33, 485504 (2022). (DOI: 10.1088/1361-6528/ac8c9b) (abstract)

Complexions and stoichiometry of the 60.8 degrees//100(011) symmetrical tilt grain boundary in Mg2SiO4 forsterite: A combined empirical potential and first-principles study, J Furstoss and P Hirel and P Carrez and P Cordier, AMERICAN MINERALOGIST, 107, 2034-2043 (2022). (DOI: 10.2138/am-2022-8420) (abstract)

Energy evolution mechanism of nanonetwork from hydrogenated graphene scrolls, K Cai and ZX Zhang and L Wang, MATERIALS TODAY COMMUNICATIONS, 33, 104957 (2022). (DOI: 10.1016/j.mtcomm.2022.104957) (abstract)

Engineering Single-Atom Sites into Pore-Confined Nanospaces of Porphyrinic Metal-Organic Frameworks for the Highly Efficient Photocatalytic Hydrogen Evolution Reaction, QJ Mo and L Zhang and SH Li and HL Song and YA Fan and CY Su, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 144, 22747-22758 (2022). (DOI: 10.1021/jacs.2c10801) (abstract)

Tunable thermal properties of the biphenylene and the lateral heterostructure formed with graphene: A molecular dynamics investigation, Q Cui and K Ren and RX Zheng and QH Zhang and LX Yu and JP Li, FRONTIERS IN PHYSICS, 10, 1085367 (2022). (DOI: 10.3389/fphy.2022.1085367) (abstract)

Development of an insilico model of eccrine sweat using molecular modelling techniques, P Deshpande and B Ravikumar and S Tallur and D Paul and B Rai, SCIENTIFIC REPORTS, 12, 20263 (2022). (DOI: 10.1038/s41598-022-24440-x) (abstract)

Interface damage and fracture mechanisms of a ceramic/polymer interface based on atomic-scale simulations, LH Hu and S Wang and LH Liang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 29461-29470 (2022). (DOI: 10.1039/d2cp04545a) (abstract)

Competing single-chain folding and multi-chain aggregation pathways control solution-phase aggregate morphology of organic semiconducting polymers, BJ Boehm and CR McNeill and DM Huang, NANOSCALE, 14, 18070-18086 (2022). (DOI: 10.1039/d2nr04750k) (abstract)

High-dimensional neural network potentials for accurate vibrational frequencies: the formic acid dimer benchmark, DS Rasheeda and AM Santa Daria and B Schroder and E Matyus and J Behler, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 29381-29392 (2022). (DOI: 10.1039/d2cp03893e) (abstract)

Impingement and mixing dynamics of micro-droplets on a solid surface, GN Yi and ZQ Cai and ZM Gao and JJ Derksen, CHINESE JOURNAL OF CHEMICAL ENGINEERING, 52, 66-77 (2022). (DOI: 10.1016/j.cjche.2021.11.001) (abstract)

The heterogeneous nature of mechanically accelerated grain growth, EY Chen and P Hamilton and BL Boyce and R Dingreville, JOURNAL OF MATERIALS SCIENCE, 57, 21743-21755 (2022). (DOI: 10.1007/s10853-022-07974-3) (abstract)

Classical and machine learning interatomic potentials for BCC vanadium, R Wang and XX Ma and LF Zhang and H Wang and DJ Srolovitz and TQ Wen and ZX Wu, PHYSICAL REVIEW MATERIALS, 6, 113603 (2022). (DOI: 10.1103/PhysRevMaterials.6.113603) (abstract)

Dehydration does not affect lipid-based hydration lubrication, YH Dong and N Kampf and Y Schilt and W Cao and U Raviv and J Klein, NANOSCALE, 14, 18241-18252 (2022). (DOI: 10.1039/d2nr04799c) (abstract)

Airborne Toluene Detection Using Metal-Organic Frameworks, E Gulcay- Ozcan and P Iacomi and G Maurin and S Devautour-Vinot, ACS APPLIED MATERIALS & INTERFACES (2022). (DOI: 10.1021/acsami.2c15237) (abstract)

Molecular dynamics simulations of binary sphere mixtures, JM Monti and GS Grest, PHYSICAL REVIEW E, 106, 054153 (2022). (DOI: 10.1103/PhysRevE.106.054153) (abstract)

Molecular dynamics perspective of the effects of laser thermal configurations on the dislocation and mechanical characteristics of FeNiCrCoCu HEA through powder bed fusion process, IR Jamil and AM Mustaquim and M Islam and MN Hasan, MATERIALS TODAY COMMUNICATIONS, 33, 104998 (2022). (DOI: 10.1016/j.mtcomm.2022.104998) (abstract)

Atomistic Insights into the Oxidation of Flat and Stepped Platinum Surfaces Using Large-Scale Machine Learning Potential-Based Grand- Canonical Monte Carlo, JY Xu and WB Xie and YL Han and P Hu, ACS CATALYSIS, 12, 14812-14824 (2022). (DOI: 10.1021/acscatal.2c03976) (abstract)

Highlight on H-Bond Interaction-Associated Multiple Ion Layer Formation of an Imidazolium-Based Ionic Liquid on a Potential-Bias Surface: Molecular Dynamics Simulations, M Armstrong and N Chiangraeng and M Jitvisate and S Rimjaem and P Nimmanpipug, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 20644-20657 (2022). (DOI: 10.1021/acs.jpcc.2c06057) (abstract)

Modeling of a two-stage polymerization considering glass fibre sizing using molecular dynamics, L Scholler and B Nestler and C Denniston, NANOSCALE ADVANCES, 5, 106-118 (2022). (DOI: 10.1039/d2na00562j) (abstract)

Thermophysical properties of FLiBe using moment tensor potentials, S Attarian and D Morgan and I Szlufarska, JOURNAL OF MOLECULAR LIQUIDS, 368, 120803 (2022). (DOI: 10.1016/j.molliq.2022.120803) (abstract)

Impact of conjugated polymer addition on the properties of paraffin- asphaltene blends for heat storage applications: Insight from computer modeling and experiment, SV Larin and VV Makarova and SN Gorbacheva and MR Yakubov and SV Antonov and NI Borzdun and AD Glova and VM Nazarychev and AA Gurtovenko and SV Lyulin, JOURNAL OF CHEMICAL PHYSICS, 157, 113610 (2022). (DOI: 10.1063/5.0122116) (abstract)

Quantum water desalination: Water generation through separate pathways for protons and hydroxide ions in membranes, A Rayabharam and NR Aluru, JOURNAL OF APPLIED PHYSICS, 132, 194302 (2022). (DOI: 10.1063/5.0122324) (abstract)

Distribution of atomic rearrangement vectors in a metallic glass, A Annamareddy and B Wang and PM Voyles and D Morgan, JOURNAL OF APPLIED PHYSICS, 132, 195103 (2022). (DOI: 10.1063/5.0125531) (abstract)

Nanowire melting modes during the solid-liquid phase transition: theory and molecular dynamics simulations, KM Ridings and SC Hendy, SCIENTIFIC REPORTS, 12, 20052 (2022). (DOI: 10.1038/s41598-022-24654-z) (abstract)

Replica Exchange Molecular Dynamics Simulation of Organic Matter Evolution: From Lignin to Overmature Type III Kerogen, JM Leyssale and PL Valdenaire and K Potier and RJM Pellenq, ENERGY & FUELS, 36, 14723-14733 (2022). (DOI: 10.1021/acs.energyfuels.2c02963) (abstract)

Chemically Folded Polyelectrolytes with Superior Alkaline Stability, I Agami and N Gjineci and SL Li and S Srebnik and DR Dekel and CE Diesendruck, ACS APPLIED POLYMER MATERIALS (2022). (DOI: 10.1021/acsapm.2c01517) (abstract)

Ab initio construction of full phase diagram of MgO-CaO eutectic system using neural network interatomic potentials, K Lee and Y Park and S Han, PHYSICAL REVIEW MATERIALS, 6, 113802 (2022). (DOI: 10.1103/PhysRevMaterials.6.113802) (abstract)

Piezo- and Pyroelectricity in Zirconia: A Study with Machine-Learned Force Fields, R Ganser and S Bongarz and A von Mach and LA Antunes and A Kersch, PHYSICAL REVIEW APPLIED, 18, 054066 (2022). (DOI: 10.1103/PhysRevApplied.18.054066) (abstract)

Modulating water cluster formation by the hydrophilicity of mixed ionic liquids, F Chen and ZP Liu and GR Yu, JOURNAL OF MOLECULAR LIQUIDS, 368, 120766 (2022). (DOI: 10.1016/j.molliq.2022.120766) (abstract)

Modeling the effects of pulse plating on dendrite growth in lithium metal batteries, T Melsheimer and M Morey and A Cannon and E Ryan, ELECTROCHIMICA ACTA, 433, 141227 (2022). (DOI: 10.1016/j.electacta.2022.141227) (abstract)

Effects of Two Common Binders on Decomposition Mechanism of HMX Molecule Under Linear Temperature Rise, WX Guo and YN Li and CY Pan and N Wang and ZW Han and BL Wang and H Ma, COMBUSTION SCIENCE AND TECHNOLOGY (2022). (DOI: 10.1080/00102202.2022.2147790) (abstract)

Molecular dynamics study on grinding mechanism of polycrystalline silicon carbide, MH Chen and HF Dai, DIAMOND AND RELATED MATERIALS, 130, 109541 (2022). (DOI: 10.1016/j.diamond.2022.109541) (abstract)

Adapting UFF4MOF for Heterometallic Rare-Earth Metal-Organic Frameworks, YH Yang and IA Ibikunle and DFS Gallis and DS Sholl, ACS APPLIED MATERIALS & INTERFACES, 14, 54101-54110 (2022). (DOI: 10.1021/acsami.2c16726) (abstract)

Machine learning enabled quantification of the hydrogen bonds inside the polyelectrolyte brush layer probed using all-atom molecular dynamics simulations, TH Pial and S Das, SOFT MATTER, 18, 8945-8951 (2022). (DOI: 10.1039/d2sm00997h) (abstract)

Universality and Identity Ordering in Heteropolymer Coil-Globule Transition, TV Singh and LS Shagolsem, MACROMOLECULES, 55, 10457-10467 (2022). (DOI: 10.1021/acs.macromol.2c01559) (abstract)

Temperature Extrapolation of Molecular Dynamics Simulations of Complex Chemistry to Microsecond Timescales Using Kinetic Models: Applications to Hydrocarbon Pyrolysis, V Dufour-Decieux and B Ransom and AD Sendek and R Freitas and J Blanchet and EJ Reed, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 7496-7509 (2022). (DOI: 10.1021/acs.jctc.2c00623) (abstract)

An all-round AI-Chemist with a scientific mind, Q Zhu and F Zhang and Y Huang and HY Xiao and LY Zhao and XC Zhang and T Song and XS Tang and X Li and G He and BC Chong and JY Zhou and YH Zhang and BC Zhang and JQ Cao and M Luo and S Wang and GL Ye and WJ Zhang and X Chen and S Cong and DL Zhou and HR Li and JL Li and G Zou and WW Shang and J Jiang and Y Luo, NATIONAL SCIENCE REVIEW, 9, nwac190 (2022). (DOI: 10.1093/nsr/nwac190) (abstract)

Trends in Siting of Metals in Heterometallic Nd-Yb Metal-Organic Frameworks and Molecular Crystals, IA Ibikunle and YH Yang and NR Valdez and MA Rodriguez and JA Harvey and DFS Gallis and DS Sholl, ACS APPLIED MATERIALS & INTERFACES, 14, 54349-54358 (2022). (DOI: 10.1021/acsami.2c15638) (abstract)

Atomistic simulations of dislocation plasticity in concentrated VCoNi medium entropy alloys: Effects of lattice distortion and short range order, A Esfandiarpour and R Alvarez-Donado and S Papanikolaou and M Alava, FRONTIERS IN MATERIALS, 9, 1046291 (2022). (DOI: 10.3389/fmats.2022.1046291) (abstract)

Elucidating the Initial Oxidation of Pt(111) Using Large-Scale Atomistic Thermodynamics: A ReaxFF Study, D Boden and IMN Groot and J Meyer, JOURNAL OF PHYSICAL CHEMISTRY C (2022). (DOI: 10.1021/acs.jocc.2c05769) (abstract)

Mechanical properties of 3D-printed pentadiamond, LC Felix and RS Ambekar and CF Woellner and B Kushwaha and V Pal and CS Tiwary and DS Galvao, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 55, 465301 (2022). (DOI: 10.1088/1361-6463/ac91dc) (abstract)

Biased self-diffusion on Cu surface due to electric field gradients, J Kimari and Y Wang and A Kyritsakis and V Zadin and F Djurabekova, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 55, 465302 (2022). (DOI: 10.1088/1361-6463/ac91dd) (abstract)

Langevin Dynamics Simulation on the Diffusivity of Polymers in Crowded Environments with Immobile Nanoparticles, DY Hua and RAA Khan and MB Luo, MACROMOLECULES, 55, 10468-10478 (2022). (DOI: 10.1021/acs.macromol.2c01786) (abstract)

Synthesis and characterization of nPCD sintered from OLC and Microdiamond, Q Zou and LF Dai and YG Li and ZW Wang and YA Luo and XL Wang, JOURNAL OF MATERIALS SCIENCE, 57, 21277-21295 (2022). (DOI: 10.1007/s10853-022-07967-2) (abstract)

The Contribution of the Ion-Ion and Ion-Solvent Interactions in a Molecular Thermodynamic Treatment of Electrolyte Solutions, S Kournopoulos and MS Santos and S Ravipati and AJ Haslam and G Jackson and IG Economou and A Galindo, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 9821-9839 (2022). (DOI: 10.1021/acs.jpcb.2c03915) (abstract)

Understanding the Hydration Thermodynamics of Cationic Quaternary Ammonium and Charge-Neutral Amine Surfactants, H Singh and S Sharma, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 9810-9820 (2022). (DOI: 10.1021/acs.jpcb.2c03562) (abstract)

The effect of electric field on the structural order of water molecules around chitosan between nano gold plates determined by molecular dynamics simulations, TMN Le and H Washizu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 30035-30043 (2022). (DOI: 10.1039/d2cp03916h) (abstract)

Role of lattice resistance in the shock dynamics of fcc-structured high entropy alloy, J Peng and J Li and R Mohammadzadeh, MATERIALS TODAY COMMUNICATIONS, 33, 104884 (2022). (DOI: 10.1016/j.mtcomm.2022.104884) (abstract)

Perineuronal nets restrict transport near the neuron surface: A coarse- grained molecular dynamics study, KO Hanssen and A Malthe-Sorenssen, FRONTIERS IN COMPUTATIONAL NEUROSCIENCE, 16, 967735 (2022). (DOI: 10.3389/fncom.2022.967735) (abstract)

Machine-learning-based prediction of first-principles XANES spectra for amorphous materials, H Hirai and T Iizawa and T Tamura and M Karasuyama and R Kobayashi and T Hirose, PHYSICAL REVIEW MATERIALS, 6, 115601 (2022). (DOI: 10.1103/PhysRevMaterials.6.115601) (abstract)

Energy Transfer and Restructuring in Amorphous Solid Water upon Consecutive Irradiation, HM Cuppen and JA Noble and S Coussan and B Redlich and S Ioppolo, JOURNAL OF PHYSICAL CHEMISTRY A, 126, 8859-8870 (2022). (DOI: 10.1021/acs.jpca.2c06314) (abstract)

Theoretical Analysis of Physical and Chemical CO2 Absorption by Tri- and Tetraepoxidized Imidazolium Ionic Liquids, L Wylie and G Perli and J Avila and S Livi and J Duchet-Rumeau and MC Gomes and A Padua, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 9901-9910 (2022). (DOI: 10.1021/acs.jpcb.2c06630) (abstract)

Stability and Metastability of Liquid Water in a Machine-Learned Coarse-Grained Model with Short-Range Interactions, D Dhabal and SKRS Sankaranarayanan and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 9881-9892 (2022). (DOI: 10.1021/acs.jpcb.2c06246) (abstract)

Interface-mediated shear behavior of bonded aluminum substrates, M Khajehvand and H Seppanen and P Sepehrband, JOURNAL OF MATERIALS SCIENCE, 57, 20957-20973 (2022). (DOI: 10.1007/s10853-022-07926-x) (abstract)

On the Formation and Multiplicity of Si 001 Small Angle Symmetric Tilt Grain Boundaries: Atomistic Simulation of Directional Growth, CX Tang and W Wan and LF Huang and RC He and L Zhou, CRYSTAL GROWTH & DESIGN, 22, 7491-7500 (2022). (DOI: 10.1021/acs.cgd.2c01046) (abstract)

Cleavages along 110 in bcc iron emit dislocations from the curved crack fronts, T Suzudo and KI Ebihara and T Tsuru and H Mori, SCIENTIFIC REPORTS, 12, 19701 (2022). (DOI: 10.1038/s41598-022-24357-5) (abstract)

Molecular self-assembled monolayers anomalously enhance thermal conductance across polymer-semiconductor interfaces, JL He and L Tao and WK Xian and T Arbaugh and Y Li, NANOSCALE, 14, 17681-17693 (2022). (DOI: 10.1039/d2nr04936h) (abstract)

A comparative investigation of shock response in high entropy Cantor alloys by MEAM and LJ type potentials, A Sircar and PK Patra, MATERIALS TODAY COMMUNICATIONS, 33, 104843 (2022). (DOI: 10.1016/j.mtcomm.2022.104843) (abstract)

Macromolecular bridging-enhanced holey graphene oxide-based film and its humidity deformation response, Y Zhao and F Wu and YF Zhao and C Sui and C Wang and B Jiang and WX Liu and HF Tan, ISCIENCE, 25, 105496 (2022). (DOI: 10.1016/j.isci.2022.105496) (abstract)

Nonmonotonic Dynamical Correlations beneath the Surface of Glass- Forming Liquids, HL Peng and HS Liu and T Voigtmann, PHYSICAL REVIEW LETTERS, 129, 215501 (2022). (DOI: 10.1103/PhysRevLett.129.215501) (abstract)

A unified approach and descriptor for the thermal expansion of two- dimensional transition metal dichalcogenide monolayers, Y Zhong and LN Zhang and JH Park and S Cruz and L Li and L Guo and J Kong and EN Wang, SCIENCE ADVANCES, 8, eabo3783 (2022). (DOI: 10.1126/sciadv.abo3783) (abstract)

Penetration of lubricating water molecules at the frictional interface of UHMWPE: Insights from molecular dynamics simulations, T Zheng and X Li and JX Gu and SN Liu and Y Zhang and HC Zhang, JOURNAL OF MOLECULAR LIQUIDS, 368, 120760 (2022). (DOI: 10.1016/j.molliq.2022.120760) (abstract)

Solvating power regulation enabled low concentration electrolyte for lithium batteries, LS Peng and XK Wua and MM Jia and WW Qian and XY Zhang and N Zhou and L Zhang and CY Jian and SJ Zhang, SCIENCE BULLETIN, 67, 2235-2244 (2022). (DOI: 10.1016/j.scib.2022.10.008) (abstract)

Low-pressure reverse osmosis membrane made of cellulose nanofiber and carbon nanotube polyamide nano-nanocomposite for high purity water production, JL Fajardo-Diaz and A Morelos-Gomez and R Cruz-Silva and K Ishii and T Yasuike and T Kawakatsu and A Yamanaka and S Tejima and K Izu and S Saito and J Maeda and K Takeuchi and M Endo, CHEMICAL ENGINEERING JOURNAL, 448, 137359 (2022). (DOI: 10.1016/j.cej.2022.137359) (abstract)

Anomalously enhanced thermal performance of micro heat pipes coated with heterogeneous superwettable graphene nanostructures, VO Ng and XY Hong and H Yu and HA Wu and YM Hung, APPLIED ENERGY, 326, 119994 (2022). (DOI: 10.1016/j.apenergy.2022.119994) (abstract)

Effect of hydrophobic groups on adsorption of arginine-based amino acids to solid surfaces in water, A Fukushima and M Hirano and R Sato, STRUCTURAL CHEMISTRY (2022). (DOI: 10.1007/s11224-022-02090-z) (abstract)

Parallel-Self-Assembling Stack, Center-Capture Effect, and Reactivity- Enhancing Effect of N-Layer (N=1, 2, 3) Cyclo18carbon, PR Zheng and LS Zhang and XF Zhang and YJ Ma and YY Jiang and H Li, ACS NANO, 16, 21345-21355 (2022). (DOI: 10.1021/acsnano.2c09611) (abstract)

Phononic heat conductance of gold atomic contacts: Coherent versus incoherent transport, F Muller and P Nielaba and JC Cuevas and F Pauly, PHYSICAL REVIEW B, 106, 195401 (2022). (DOI: 10.1103/PhysRevB.106.195401) (abstract)

Multiscale Modeling at the Interface of Molecular Mechanics and Natural Language through Attention Neural Networks, MJ Buehler, ACCOUNTS OF CHEMICAL RESEARCH, 55, 3387-3403 (2022). (DOI: 10.1021/acs.accounts.2c00330) (abstract)

Controlling morphology in electrosprayed methylcellulose nanowires via nanoparticle addition: coarse-grained modeling and experiments, JM Blisko and MJ Grzenda and RM Vladimirsky and CE Shuck and JP Singer and X Yong, NANOSCALE, 14, 17985-17994 (2022). (DOI: 10.1039/d2nr04177d) (abstract)

From the Design of Novel Tri- and Tetra-Epoxidized Ionic Liquid Monomers to the End-of-Life of Multifunctional Degradable Epoxy Thermosets, G Perli and L Wylie and B Demir and JF Gerard and AAH Padua and MC Gomes and J Duchet-Rumeau and J Baudoux and S Livi, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 10, 15450-15466 (2022). (DOI: 10.1021/acssuschemeng.2c04499) (abstract)

Accurate path-integral molecular dynamics calculation of aluminum with improved empirical ionic potentials, ZX Yan and CY Zhang and X Liu and Q Miao and M Fang and W Kang, PHYSICAL REVIEW B, 106, 174107 (2022). (DOI: 10.1103/PhysRevB.106.174107) (abstract)

Thermal expansion of plasma-exposed tungsten, A Weerasinghe and BD Wirth and D Maroudas, JOURNAL OF APPLIED PHYSICS, 132, 185102 (2022). (DOI: 10.1063/5.0123280) (abstract)

Molecular dynamics study of the growth of ZnOx films, K Hantova and J Houska, JOURNAL OF APPLIED PHYSICS, 132, 185304 (2022). (DOI: 10.1063/5.0106856) (abstract)

First-principles redox energy estimates under the condition of satisfying the general form of Koopmans' theorem: An atomistic study of aqueous iron, J Shirani and SA Farraj and SS Yuan and KH Bevan, JOURNAL OF CHEMICAL PHYSICS, 157, 184110 (2022). (DOI: 10.1063/5.0098476) (abstract)

Supervised learning and the finite-temperature string method for computing committor functions and reaction rates, MR Hasyim and CH Batton and KK Mandadapu, JOURNAL OF CHEMICAL PHYSICS, 157, 184111 (2022). (DOI: 10.1063/5.0102423) (abstract)

Molecular-based analysis of nanoparticle solvation: Classical density functional approach, G Chuev and M Dinpajooh and M Valiev, JOURNAL OF CHEMICAL PHYSICS, 157, 184505 (2022). (DOI: 10.1063/5.0128817) (abstract)

Modeling Method for Semicrystalline Polymers Controlling Aspects of the Morphology at the Molecular Scale for the Study of Mechanical and Physicochemical Properties, B Belin and M Yiannourakou and V Lachet and B Rousseau, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 9673-9685 (2022). (DOI: 10.1021/acs.jpcb.2c04571) (abstract)

Curvature and van der Waals interface effects on thermal transport in carbon nanotube bundles, M Valadkhani and SD Chen and F Kowsary and G Benenti and G Casati and SMV Allaei, SCIENTIFIC REPORTS, 12, 19531 (2022). (DOI: 10.1038/s41598-022-22641-y) (abstract)

Extending and validating bubble nucleation rate predictions in a Lennard-Jones fluid with enhanced sampling methods and transition state theory, KM Bal and EC Neyts, JOURNAL OF CHEMICAL PHYSICS, 157, 184113 (2022). (DOI: 10.1063/5.0120136) (abstract)

Nanoscale mechanism of suppression of friction and wear of the diamond substrate by graphene, HF Wang and QS Bai and SD Chen and YH Dou and WM Guo, MATERIALS TODAY COMMUNICATIONS, 33, 104894 (2022). (DOI: 10.1016/j.mtcomm.2022.104894) (abstract)

Development of a novel ReaxFF reactive potential for organochloride molecules, M Wolf and D Begue and GS Vallverdu, JOURNAL OF CHEMICAL PHYSICS, 157, 184302 (2022). (DOI: 10.1063/5.0120831) (abstract)

Dynamics of equilibrium-linked colloidal networks, T Kwon and TA Wilcoxson and DJ Milliron and TM Truskett, JOURNAL OF CHEMICAL PHYSICS, 157, 184902 (2022). (DOI: 10.1063/5.0125125) (abstract)

MetalWalls: Simulating electrochemical interfaces between polarizable electrolytes and metallic electrodes, A Coretti and C Bacon and R Berthin and A Serva and L Scalfi and I Chubak and K Goloviznina and M Haefele and A Marin-Lafleche and B Rotenberg and S Bonella and M Salanne, JOURNAL OF CHEMICAL PHYSICS, 157, 184801 (2022). (DOI: 10.1063/5.0101777) (abstract)

Computer simulation of the early stages of self-assembly and thermal decomposition of ZIF-8, SRG Balestra and R Semino, JOURNAL OF CHEMICAL PHYSICS, 157, 184502 (2022). (DOI: 10.1063/5.0128656) (abstract)

Priming self-assembly pathways by stacking block copolymers, ST Russell and S Bae and A Subramanian and N Tiwale and G Doerk and CY Nam and M Fukuto and KG Yager, NATURE COMMUNICATIONS, 13, 6947 (2022). (DOI: 10.1038/s41467-022-34729-0) (abstract)

Facilitated dynamics of an active polymer in 2D crowded environments with obstacles, S Wu and JX Li and QL Lei, SOFT MATTER, 18, 9263-9272 (2022). (DOI: 10.1039/d2sm00974a) (abstract)

Friction properties of the single-crystal Si in collision sliding contacts under different lubrication conditions, RT Tong and YF Wang and T Zhang and JT Du and G Liu, SURFACE & COATINGS TECHNOLOGY, 451, 129039 (2022). (DOI: 10.1016/j.surfcoat.2022.129039) (abstract)

Effect of hydrogen accumulation on ?? precipitates on the shear strength of Al-Cu alloys, VS Krasnikov and PA Bezborodova and AE Mayer, INTERNATIONAL JOURNAL OF PLASTICITY, 159, 103475 (2022). (DOI: 10.1016/j.ijplas.2022.103475) (abstract)

Shock-induced sliding of (0 01) twist grain boundaries in Cu, XJ Long and WH Wang and WL Zhang and GZ Wang and WX Zhao, RESULTS IN PHYSICS, 43, 106077 (2022). (DOI: 10.1016/j.rinp.2022.106077) (abstract)

Structure evolution of vacancy-hydrogen complexes in a nickel-based single-crystal superalloy, XZ Tang and XT Li and YF Guo, PHILOSOPHICAL MAGAZINE LETTERS, 102, 407-416 (2022). (DOI: 10.1080/09500839.2022.2145026) (abstract)

An Unprecedented Vapor-Phase Sintering Activator for Highly Refractory Proton-Conducting Oxides, H An and S Im and J Kim and BK Kim and JW Son and KJ Yoon and H Kim and S Yang and H Kang and JH Lee and HI Ji, ACS ENERGY LETTERS, 7, 4036-4044 (2022). (DOI: 10.1021/acsenergylett.2c02059) (abstract)

Maximum strength and dislocation, PH Cao, SCIENCE ADVANCES, 8, eabq7433 (2022). (DOI: 10.1126/sciadv.abq7433) (abstract)

Atomic-scale observation of dynamic grain boundary structural transformation during shear-mediated migration, ZW Fang and JW Xiao and SS Tan and C Deng and GF Wang and SX Mao, SCIENCE ADVANCES, 8, eabn3785 (2022). (DOI: 10.1126/sciadv.abn3785) (abstract)

Mechanical properties of polymer nanocomposites with randomly dispersed and cross-linked two-dimensional diamond, CK Li and YH Nie and HF Zhan and JS Bai and TS Liu and YT Gu, COMPOSITES SCIENCE AND TECHNOLOGY, 230, 109722 (2022). (DOI: 10.1016/j.compscitech.2022.109722) (abstract)

Graphene Nanoparticles for Ultralow Friction at Extremely High Pressures and Temperatures, LV Sang, LANGMUIR, 38, 14364-14370 (2022). (DOI: 10.1021/acs.langmuir.2c02478) (abstract)

Understanding the mechanisms of adhesive wear for heterogeneous materials through atomistic simulations, SZ Wattel and J Garcia-Suarez and JF Molinari, EXTREME MECHANICS LETTERS, 57, 101913 (2022). (DOI: 10.1016/j.eml.2022.101913) (abstract)

Nonacoustic high-frequency collective excitations in a ZrCuAl metallic glass, T Bryk and N Jakse and G Ruocco and JF Wax, PHYSICAL REVIEW B, 106, 174203 (2022). (DOI: 10.1103/PhysRevB.106.174203) (abstract)

Ultrahigh strength and negative thermal expansion and low thermal conductivity in graphyne nanosheets confirmed by machine-learning interatomic potentials, B Mortazavi and XY Zhuang, FLATCHEM, 36, 100446 (2022). (DOI: 10.1016/j.flatc.2022.100446) (abstract)

Sound attenuation in two-dimensional glasses at finite temperatures, LC Fu and LJ Wang, PHYSICAL REVIEW E, 106, 054605 (2022). (DOI: 10.1103/PhysRevE.106.054605) (abstract)

Cationic lithium polysulfides in lithium-sulfur batteries, YW Song and L Shen and N Yao and XY Li and CX Bi and Z Li and MY Zhou and XQ Zhang and X Chen and BQ Li and JQ Huang and Q Zhang, CHEM, 8, 3031-3050 (2022). (DOI: 10.1016/j.chempr.2022.07.004) (abstract)

Graphene at Liquid Copper Catalysts: Atomic-Scale Agreement of Experimental and First-Principles Adsorption Height, H Gao and V Belova and F La Porta and JS Cingolani and M Andersen and M Saedi and OV Konovalov and M Jankowski and HH Heenen and IMN Groot and G Renaud and K Reuter, ADVANCED SCIENCE, 9 (2022). (DOI: 10.1002/advs.202204684) (abstract)

Molecular dynamic insight into octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) and the nano-HMX decomposition mechanism, MM Zhou and GW Wei and Y Zhang and D Xiang and CC Ye, RSC ADVANCES, 12, 32508-32517 (2022). (DOI: 10.1039/d2ra05394b) (abstract)

How Dispersity from Step-Growth Polymerization Affects Polymer Dynamics from Coarse-Grained Molecular Simulations, WA Zhang and JF Douglas and FW Starr, MACROMOLECULES, 55, 9901-9907 (2022). (DOI: 10.1021/acs.macromol.2c01623) (abstract)

Mechanically derived short-range order and its impact on the multi- principal-element alloys, JB Seol and WS Ko and SS Sohn and MY Na and HJ Chang and YU Heo and JG Kim and H Sung and ZM Li and E Pereloma and HS Kim, NATURE COMMUNICATIONS, 13, 6766 (2022). (DOI: 10.1038/s41467-022-34470-8) (abstract)

Electric Resonance-Based Depressurization and Augmented Injection in Low-Permeability Reservoirs, WY Liu and B Liu and ZM Pan and YX Qu and KY Diao and Q Sun and GZ Lv and PH Zhao and DM Chen and WJ Fang, ENERGY & FUELS, 36, 14220-14229 (2022). (DOI: 10.1021/acs.energyfuels.2c03232) (abstract)

Disentangling Cation and Anion Dynamics in Li3PS4 Solid Electrolytes, FN Forrester and JA Quirk and T Famprikis and JA Dawson, CHEMISTRY OF MATERIALS (2022). (DOI: 10.1021/acs.chemmater.2c02637) (abstract)

Phase transformation path in Aluminum under ramp compression; simulation and experimental study, LJ He and D Polsin and S Zhang and GW Collins and N Abdolrahim, SCIENTIFIC REPORTS, 12, 18954 (2022). (DOI: 10.1038/s41598-022-23785-7) (abstract)

RadonPy: automated physical property calculation using all-atom classical molecular dynamics simulations for polymer informatics, Y Hayashi and J Shiomi and J Morikawa and R Yoshida, NPJ COMPUTATIONAL MATERIALS, 8, 222 (2022). (DOI: 10.1038/s41524-022-00906-4) (abstract)

Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles, M Barbatti and M Bondanza and R Crespo-Otero and B Demoulin and PO Dral and G Granucci and F Kossoski and H Lischka and B Mennucci and S Mukherjee and M Pederzoli and M Persico and M Pinheiro and J Pittner and F Plasser and ES Gil and L Stojanovic, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 6851-6865 (2022). (DOI: 10.1021/acs.jctc.2c00804) (abstract)

Synergistic Enhancement of Lead and Selenate Uptake at the Barite (001)-Water Interface, P Yang and N Rampal and J Weber and JN Bracco and P Fenter and AG Stack and SS Lee, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 56, 16801-16810 (2022). (DOI: 10.1021/acs.est.2c04413) (abstract)

Experimental and molecular dynamics studies on the consolidation of Hong Kong marine deposits under heating and vacuum preloading, ZJ Chen and WQ Feng and A Li and KYM Al-Zaoari and JH Yin, ACTA GEOTECHNICA (2022). (DOI: 10.1007/s11440-022-01735-x) (abstract)

Competing Effects of Cohesive Energy and Cross-Link Density on the Segmental Dynamics and Mechanical Properties of Cross-Linked Polymers, XR Zheng and YF Guo and JF Douglas and WJ Xia, MACROMOLECULES, 55, 9990-10004 (2022). (DOI: 10.1021/acs.macromol.2c01719) (abstract)

The thermodynamic origins of chiral twist in monolayer assemblies of rod-like colloids, YW Liu and JA Wood and A Giacometti and A Widmer- Cooper, NANOSCALE, 14, 16837-16844 (2022). (DOI: 10.1039/d2nr05230j) (abstract)

Challenges in Molecular Dynamics of Amorphous ZIFs Using Reactive Force Fields, N Castel and FX Coudert, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 19532-19541 (2022). (DOI: 10.1021/acs.jpcc.2c06305) (abstract)

Phonon Thermal Transport in Bi2Te3 from a Deep-Neural-Network Interatomic Potential, P Zhang and ZH Zhang and Y Liu and ZY Wang and ZH Lu and R Xiong, PHYSICAL REVIEW APPLIED, 18, 054022 (2022). (DOI: 10.1103/PhysRevApplied.18.054022) (abstract)

Flexomagnetism and vertically graded Neel temperature of antiferromagnetic Cr2O3 thin films, P Makushko and T Kosub and OV Pylypovskyi and N Hedrich and J Li and A Pashkin and S Avdoshenko and R Hubner and F Ganss and D Wolf and A Lubk and MO Liedke and M Butterling and A Wagner and K Wagner and BJ Shields and P Lehmann and I Veremchuk and J Fassbender and P Maletinsky and D Makarov, NATURE COMMUNICATIONS, 13, 6745 (2022). (DOI: 10.1038/s41467-022-34233-5) (abstract)

Pressure stabilized polymeric nitrogen in N2F and N10F compounds, SY Lin and ML Xu and J Hao and YW Li, RESULTS IN PHYSICS, 43, 106093 (2022). (DOI: 10.1016/j.rinp.2022.106093) (abstract)

Atomistic measurement and modeling of intrinsic fracture toughness of two-dimensional materials, X Zhang and H Nguyen and X Zhang and PM Ajayan and JG Wen and HD Espinosa, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 119, e2206756119 (2022). (DOI: 10.1073/pnas.2206756119) (abstract)

Plastic deformation of superionic water ices, F Matusalem and JS Rego and M de Koning, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 119, e2203397119 (2022). (DOI: 10.1073/pnas.2203397119) (abstract)

Evaluation of the Reax Force-Field for Studying the Collision of an Energetic Proton with the DNA, JC de Faria and R Paupitz and ACT van Duin and MA Bernal, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 6463-6471 (2022). (DOI: 10.1021/acs.jctc.2c00756) (abstract)

Simulations of heat transport in single-molecule junctions: Investigations of the thermal diode effect, JJ Wang and J Gong and AJH McGaughey and D Segal, JOURNAL OF CHEMICAL PHYSICS, 157, 174105 (2022). (DOI: 10.1063/5.0125714) (abstract)

Local order parameter that distinguishes crystalline and amorphous portions in polymer crystal lamellae, F Takano and M Hiratsuka and T Aoyagi and KZ Takahashi, JOURNAL OF CHEMICAL PHYSICS, 157, 174507 (2022). (DOI: 10.1063/5.0121669) (abstract)

Behaviors of water molecules in polyvinyl alcohol gel amid stretch and temperature changes: A molecular dynamics study, Y Tang and ZC Yu and LH Tam and A Zhou and D Li, MATERIALS TODAY COMMUNICATIONS, 33, 104834 (2022). (DOI: 10.1016/j.mtcomm.2022.104834) (abstract)

Bypassing backmapping: Coarse-grained electronic property distributions using heteroscedastic Gaussian processes, JC Maier and NE Jackson, JOURNAL OF CHEMICAL PHYSICS, 157, 174102 (2022). (DOI: 10.1063/5.0101038) (abstract)

Kinetic coefficient for ice-water interface from simulated non- equilibrium relaxation at coexistence, RKR Addula and B Peters, JOURNAL OF CHEMICAL PHYSICS, 157, 174502 (2022). (DOI: 10.1063/5.0124848) (abstract)

Differences in water and vapor transport through angstrom-scale pores in atomically thin membranes, PF Cheng and F Fornasiero and ML Jue and W Ko and AP Li and JC Idrobo and MSH Boutilier and PR Kidambi, NATURE COMMUNICATIONS, 13, 6709 (2022). (DOI: 10.1038/s41467-022-34172-1) (abstract)

Atomistic simulations of tensile deformation of a nanoporous high- entropy alloy, OR Deluigi and F Valencia and N Amigo and F Aquistapace and RI Gonzalez and EM Bringa, JOURNAL OF MATERIALS SCIENCE, 57, 19817-19831 (2022). (DOI: 10.1007/s10853-022-07862-w) (abstract)

Molecular dynamics simulation of H2 in amorphous polyethylene system: H2 diffusion in various PE matrices and bubbling during rapid depressurization, JW Zhao and XG Wang and QQ Yang and H Yin and B Zhao and SJ Zhang and CJ Wu, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 47, 39572-39585 (2022). (DOI: 10.1016/j.ijhydene.2022.09.124) (abstract)

Gas permeation through nanoporous single-walled carbon nanotubes: the confinement effect, Y Li and CX Cui and JW Jiang, NANOTECHNOLOGY, 33, 455704 (2022). (DOI: 10.1088/1361-6528/ac85f5) (abstract)

Designing mechanically tough graphene oxide materials using deep reinforcement learning, BW Zheng and ZY Zheng and GX Gu, NPJ COMPUTATIONAL MATERIALS, 8, 225 (2022). (DOI: 10.1038/s41524-022-00919-z) (abstract)

Pair entropy and universal viscosity scaling for molecular systems via molecular dynamics simulations, BI Nikitiuk and DI Salikova and ND Kondratyuk and VV Pisarev, JOURNAL OF MOLECULAR LIQUIDS, 368, 120714 (2022). (DOI: 10.1016/j.molliq.2022.120714) (abstract)

Factors that influence the aggregation structure of nanoparticles in nanofluids: A molecular dynamics simulation, JB Liao and S Qing and XH Zhang and XY Huang and X Wang, JOURNAL OF MOLECULAR LIQUIDS, 368, 120716 (2022). (DOI: 10.1016/j.molliq.2022.120716) (abstract)

Molecular Dynamics Simulation of the Pyrolysis and Oxidation of NEPE Propellant, ZC Wen and X Zhao and HP Li and XF Huang and F Wang and W Li and G Tang and MY Feng, PROPELLANTS EXPLOSIVES PYROTECHNICS, 47 (2022). (DOI: 10.1002/prep.202200159) (abstract)

Controlled hydrophilization of black phosphorene: a reactive molecular dynamics simulation approach, M Foroutan and BM Bavani and A Boudaghi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 27532-27547 (2022). (DOI: 10.1039/d2cp02382b) (abstract)

A machine learning enabled hybrid optimization framework for efficient coarse-graining of a model polymer, Z Shireen and H Weeratunge and A Menzel and AW Phillips and RG Larson and K Smith-Miles and E Hajizadeh, NPJ COMPUTATIONAL MATERIALS, 8, 224 (2022). (DOI: 10.1038/s41524-022-00914-4) (abstract)

Atomic-Layer-Deposited Aluminum Oxide Thin Films Probed with X-ray Scattering and Compared to Molecular Dynamics and Density Functional Theory Models, A Pugliese and B Shyam and GM Repa and AH Nguyen and A Mehta and EBW Iii and LA Fredin and NC Strandwitz, ACS OMEGA, 7, 41033-41043 (2022). (DOI: 10.1021/acsomega.2c04402) (abstract)

Distinct migration mechanisms of stepped FCC/BCC martensitic interfaces associated with typical orientation relationships: a molecular dynamics study, ZZ Wei and X Ma and CB Ke and XP Zhang, JOURNAL OF MATERIALS SCIENCE, 57, 19857-19871 (2022). (DOI: 10.1007/s10853-022-07894-2) (abstract)

Improvement in radiation resistance of nanocrystalline Cu using grain boundary engineering: an atomistic simulation study, M Manna and S Pal, JOURNAL OF MATERIALS SCIENCE, 57, 19832-19845 (2022). (DOI: 10.1007/s10853-022-07877-3) (abstract)

Vapor Swelling of Polymer Brushes Compared to Nongrafted Films, GCR van Eck and EM Kiens and LB Veldscholte and MB Perez and S de Beer, LANGMUIR (2022). (DOI: 10.1021/acs.langmuir.2c01889) (abstract)

High-Performance Ionanofluids from Subzipped Carbon Nanotube Networks, M Dzida and S Boncel and B Jozwiak and HF Greer and M Dulski and L Scheller and A Golba and R Flamholc and G Dzido and J Dziadosz and A Kolanowska and R Jedrysiak and A Blacha and K Cwynar and E Zorebski and CES Bernardes and MJV Lourenco and CAN de Castro, ACS APPLIED MATERIALS & INTERFACES (2022). (DOI: 10.1021/acsami.2c14057) (abstract)

Twin-boundary-spacing-dependent strength in gradient nano-grained copper, Y Tian and FC Ren and F Chen, MATERIALS TODAY COMMUNICATIONS, 33, 104836 (2022). (DOI: 10.1016/j.mtcomm.2022.104836) (abstract)

Molecular dynamics simulation of cutting mechanism of polycrystalline Fe-Cr-W alloy, TW Zhou and QT Wu and JW Che and ZZ Wang and GF Zhao and H Wu and B Guo, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES (2022). (DOI: 10.1080/15376494.2022.2143601) (abstract)

Molecular progress of the corrosion of passivated Iron: The effects of structural strain, MM Li and SR Wu and P Wang and JR Zhang and BQ Dong and ML Ma and Z Wang and DS Hou and MH Wang, CONSTRUCTION AND BUILDING MATERIALS, 360, 129537 (2022). (DOI: 10.1016/j.conbuildmat.2022.129537) (abstract)

Pressure weakening unusual-caged dynamics of La80Al20 metallic glassforming liquid, YX Chen and S Feng and X Lu and H Kang and KL Ngai and L Wang, JOURNAL OF MOLECULAR LIQUIDS, 368, 120706 (2022). (DOI: 10.1016/j.molliq.2022.120706) (abstract)

Origin of negative thermal expansion and pressure-induced amorphization in zirconium tungstate from a machine-learning potential, R He and HY Wu and Y Lu and ZC Zhong, PHYSICAL REVIEW B, 106 (2022). (DOI: 10.1103/PhysRevB.106.174101) (abstract)

Compartmentalizing and sculpting nanovesicles by phase-separated aqueous nanodroplets, FK Sabet and A Bahrami and AH Bahrami, RSC ADVANCES, 12, 32035-32045 (2022). (DOI: 10.1039/d2ra05855c) (abstract)

A New Force Field for OH- for Computing Thermodynamic and Transport Properties of H-2 and O-2 in Aqueous NaOH and KOH Solutions, P Habibi and A Rahbari and S Blazquez and C Vega and P Dey and TJH Vlugt and OA Moultos, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 9376-9387 (2022). (DOI: 10.1021/acs.jpcb.2c06381) (abstract)

Ideal Conductor Model: An Analytical Finite-Size Correction for Nonequilibrium Molecular Dynamics Simulations of Ion Transport through Nanoporous Membranes, BA Shoemaker and TS Domingues and A Haji-Akbari, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 7142-7154 (2022). (DOI: 10.1021/acs.jctc.2c00375) (abstract)

Hydration Structure of Na plus and K plus Ions in Solution Predicted by Data-Driven Many-Body Potentials, DB Zhuang and M Riera and RH Zhou and A Deary and F Paesani, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c05674) (abstract)

Metal Affinity of Support Dictates Sintering of Gold Catalysts, JC Liu and LL Luo and H Xiao and JF Zhu and Y He and J Li, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 144, 20601-20609 (2022). (DOI: 10.1021/jacs.2c06785) (abstract)

Ex-situ modification of lattice thermal transport through coherent and incoherent heat baths, T Ma and Y Wang, MATERIALS TODAY PHYSICS, 29, 100884 (2022). (DOI: 10.1016/j.mtphys.2022.100884) (abstract)

Phonon localization and resonance in thermal transport of pillar-based GaAs nanowires, J Chen and ZC Hou and HY Chen and ZL Wang, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 445301 (2022). (DOI: 10.1088/1361-648X/ac8bc0) (abstract)

Oxidation of 2,6-dimethyl phenol in supercritical water: experimental and molecular dynamics simulation study, N Aghamohammadi and F Esmaeilzadeh and D Mowla and A Elhambakhsh, INTERNATIONAL JOURNAL OF ENVIRONMENTAL SCIENCE AND TECHNOLOGY (2022). (DOI: 10.1007/s13762-022-04540-x) (abstract)

Explicit Polarization in Coarse-Grained Simulations of Ionomer Melts, C Balzer and AL Frischknecht, MACROMOLECULES, 55, 9980-9989 (2022). (DOI: 10.1021/acs.macromol.2c01608) (abstract)

Hydration Structures on gamma-Alumina Surfaces With and Without Electrolytes Probed by Atomistic Molecular Dynamics Simulations, O Drecun and A Striolo and C Bernardini and M Sarwar, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c06491) (abstract)

Phase Stability and Transformations in CsSnI3: Is Anharmonicity Negligible?, YS Wang and JL Liu and J Wang and ZC Fan, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 19470-19479 (2022). (DOI: 10.1021/acs.jpcc.2c05775) (abstract)

Dielectric property and polarization mechanism of sodium silicate glass in GHz-THz range, K Kanehara and S Urata and S Yasuhara and T Tsurumi and T Hoshina, JAPANESE JOURNAL OF APPLIED PHYSICS, 61, SN1001 (2022). (DOI: 10.35848/1347-4065/ac7b0f) (abstract)

The relationship between contact network and energy dissipation in granular materials, A Essayah and T Shire and ZW Gao, GRANULAR MATTER, 24, 100 (2022). (DOI: 10.1007/s10035-022-01255-1) (abstract)

Use of Combined Static and Dynamic Testing to Quantify the Participation of Particles in Stress Transmission, DY Liu and C O'Sullivan and JAH Carraro, JOURNAL OF GEOTECHNICAL AND GEOENVIRONMENTAL ENGINEERING, 148, 04022100 (2022). (DOI: 10.1061/(ASCE)GT.1943-5606.0002902) (abstract)

The effects of atomic oxygen and ion irradiation degradation on multi- polymers: A combined ground-based exposure and ReaxFF-MD simulation, YF Zhang and H Yuan and WQ Yan and ZQ Zhang and SN Chen and B Liao and X Ouyang and L Chen and X Zhang, POLYMER DEGRADATION AND STABILITY, 205, 110134 (2022). (DOI: 10.1016/j.polymdegradstab.2022.110134) (abstract)

Molecular dynamics study on the effect of electric current on electrically-assisted scratching for crystal copper, Y Li and QY Zheng and ZY Zhou and C Ding and SB Ye and ZY Piao, PHYSICA SCRIPTA, 97, 115401 (2022). (DOI: 10.1088/1402-4896/ac90f8) (abstract)

Nucleation and growth of 1011 compression twin in Mg single crystals, XY Li and YF Guo and Y Mao and XZ Tang, INTERNATIONAL JOURNAL OF PLASTICITY, 158, 103437 (2022). (DOI: 10.1016/j.ijplas.2022.103437) (abstract)

Evaporation behaviors of R32/R1234ze(E) mixtures on a copper surface using molecular dynamics simulations, XX Deng and Y Liu and C Liu, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 138, 106400 (2022). (DOI: 10.1016/j.icheatmasstransfer.2022.106400) (abstract)

Computational study of the effect of different doping elements on the thermal conduction properties of graphene nanoribbons, JJ Chen, DIAMOND AND RELATED MATERIALS, 129, 109379 (2022). (DOI: 10.1016/j.diamond.2022.109379) (abstract)

Radiation damage behavior and mechanism in RAFM steel: Orientation effect, X Huang and JH Yi and J Ding and K Song and SQ Lu and H Liu and LS Wang, VACUUM, 205, 111445 (2022). (DOI: 10.1016/j.vacuum.2022.111445) (abstract)

Water Thermodynamic Behavior Under Influence of Electric Field: A Molecular Dynamics Study, M Porterfield and DA Borca-Tasciuc, JOURNAL OF HEAT TRANSFER-TRANSACTIONS OF THE ASME, 144, 112101 (2022). (DOI: 10.1115/1.4055344) (abstract)

Effect of yttria on thermal transport and vibrational modes in yttria- stabilized hafnia, XZ Wang and JW Che and XY Liu, CERAMICS INTERNATIONAL, 48, 31705-31713 (2022). (DOI: 10.1016/j.ceramint.2022.07.092) (abstract)

Ni solute segregation and associated plastic deformation mechanisms into random FCC Ag, BCC Nb and HCP Zr polycrystals, EA Picard and F Sansoz, ACTA MATERIALIA, 240, 118367 (2022). (DOI: 10.1016/j.actamat.2022.118367) (abstract)

Machine learning-assisted exploration of thermally conductive polymers based on high-throughput molecular dynamics simulations, RM Ma and HF Zhang and JX Xu and LN Sun and Y Hayashi and R Yoshida and J Shiomi and JX Wang and TF Luo, MATERIALS TODAY PHYSICS, 28, 100850 (2022). (DOI: 10.1016/j.mtphys.2022.100850) (abstract)

Disconnection-me diate d Twin/Twin-junction migration in FCC metals, MJ Xu and KT Chen and F Cao and L Velasco and TM Kaufman and F Ye and H Hahn and J Han and DJ Srolovitz and XQ Pan, ACTA MATERIALIA, 240, 118339 (2022). (DOI: 10.1016/j.actamat.2022.118339) (abstract)

Structural rearrangements during sub- T g relaxation and nucleation in lithium disilicate glass revealed by a solid-state NMR and MD strategy, H Bradtmueller and A Gaddam and H Eckert and ED Zanotto, ACTA MATERIALIA, 240, 118318 (2022). (DOI: 10.1016/j.actamat.2022.118318) (abstract)

Water transport behaviors in a CTT-type nanotube system, K Cai and X Zhou and J Shi and QH Qin, MICROFLUIDICS AND NANOFLUIDICS, 26, 91 (2022). (DOI: 10.1007/s10404-022-02598-0) (abstract)

Predicted superconductivity and superionic state in the electride Li5N under high pressure, C Zhang and ZY Wan and TY Yang and WJ Xu and RQ Zhang, NEW JOURNAL OF PHYSICS, 24, 113012 (2022). (DOI: 10.1088/1367-2630/ac9cff) (abstract)

Atomistic assessment of structural evolution for magnesium during hypervelocity nanoprojectile penetration, P Goswami and M Gupta and S Pal, JOURNAL OF MOLECULAR MODELING, 28, 370 (2022). (DOI: 10.1007/s00894-022-05360-z) (abstract)

The Effect of Crystal Seeds on Calcium Carbonate Ion Pair Formation in Aqueous Solution: A ReaxFF Molecular Dynamics Study, ZJ Wang and Y Yang and Q Jiang and DL Hu and JW Li and Y Su and J Wang and YJ Li and WB Xing and SS Wang and JL Wang and B Zheng, CRYSTALS, 12, 1547 (2022). (DOI: 10.3390/cryst12111547) (abstract)

Adhesion of Bis-Salphen-Based Coordination Polymers to Graphene: Insights from Free Energy Perturbation Study, S Pyrlin and V Lenzi and A Silva and M Ramos and L Marques, POLYMERS, 14, 4525 (2022). (DOI: 10.3390/polym14214525) (abstract)

Simulating Polymerization by Boltzmann Inversion Force Field Approach and Dynamical Nonequilibrium Reactive Molecular Dynamics, M Monteferrante and S Succi and D Pisignano and M Lauricella, POLYMERS, 14, 4529 (2022). (DOI: 10.3390/polym14214529) (abstract)

Adsorption of hydrogen isotopes on graphene, ERC Wu and C Schneider and R Walz and J Park, NUCLEAR ENGINEERING AND TECHNOLOGY, 54, 4022-4029 (2022). (DOI: 10.1016/j.net2022.06.014) (abstract)

Dissipative Particle Dynamics Simulation of the Sensitive Anchoring Behavior of Smectic Liquid Crystals at Aqueous Phase, SW Chen and JL Zhang and HL Liu and TY Qiu and HX Tang and ZM Zhang, MOLECULES, 27, 7433 (2022). (DOI: 10.3390/molecules27217433) (abstract)

Molecular Dynamics Simulation of Nanoindentation of Nb-Zr Alloys with Different Zr Content, JZ Ren and HY Wu and L Wang and ZH Fan and YZ Qiu and L Yu and EX Shi, METALS, 12, 1820 (2022). (DOI: 10.3390/met12111820) (abstract)

Thermal Conductance of Copper-Graphene Interface: A Molecular Simulation, JR Zhu and SH Huang and ZN Xie and H Guo and H Yang, MATERIALS, 15, 7588 (2022). (DOI: 10.3390/ma15217588) (abstract)

Thermochemical Study of CH3NH3Pb(Cl1-xBrx)(3) Solid Solutions, M Mazurin and A Shelestova and D Tsvetkov and V Sereda and I Ivanov and D Malyshkin and A Zuev, MATERIALS, 15, 7675 (2022). (DOI: 10.3390/ma15217675) (abstract)

Atomic simulation of effects of Sigma 5 grain boundary on mechanical properties of Ni3Al, L Ma and SM Peng and CS Li and WY Hu, EUROPEAN PHYSICAL JOURNAL B, 95, 186 (2022). (DOI: 10.1140/epjb/s10051-022-00444-4) (abstract)

Inhibition Mechanism of EMIM-Cl to Methane Gas Hydrate by Molecular Dynamics Simulation, GZ Xin and N Xu and HW Li and FL Yin and YQ Qi and SQ Li and XY Su and Y Chen and BJ Sun, ENERGIES, 15, 7928 (2022). (DOI: 10.3390/en15217928) (abstract)

Anisotropy of two-dimensional materials under tension: A molecular dynamic study across graphene, hexagonal boron nitride and molybdenum disulphide, A Abdolazizi and S Chen and D Golberg and C Yan, FLATCHEM, 36, 100442 (2022). (DOI: 10.1016/j.flatc.2022.100442) (abstract)

Negative area-dependent nanoscale friction of annular graphene sheets, HW Zhang and JF Qu and ZJ Guo and LL Huang and QX Xie, AIP ADVANCES, 12, 115312 (2022). (DOI: 10.1063/5.0117212) (abstract)

Universal fast mode regime in wetting kinetics, SSH Zaidi and PK Jaiswal and M Priya and S Puri, PHYSICAL REVIEW E, 106, L052801 (2022). (DOI: 10.1103/PhysRevE.106.L052801) (abstract)

The Accuracy of Semi-Empirical Quantum Chemistry Methods on Soot Formation Simulation, Y Cong and Y Zhai and X Chen and H Li, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 23, 13371 (2022). (DOI: 10.3390/ijms232113371) (abstract)

Evaluation of Machine Learning Interatomic Potentials for the Properties of Gold Nanoparticles, M Fronzi and RD Amos and R Kobayashi and N Matsumura and K Watanabe and RK Morizawa, NANOMATERIALS, 12, 3891 (2022). (DOI: 10.3390/nano12213891) (abstract)

On the Choice of Different Water Model in Molecular Dynamics Simulations of Nanopore Transport Phenomena, C Park and F Robinson and D Kim, MEMBRANES, 12, 1109 (2022). (DOI: 10.3390/membranes12111109) (abstract)

Learning physical states of bulk crystalline materials from atomic trajectories in molecular dynamics simulation, TS Liang and PP Shi and SQ Su and Z Zeng, CHINESE PHYSICS B, 31, 126402 (2022). (DOI: 10.1088/1674-1056/ac98a4) (abstract)

Ideal simple shear strengths of two HfNbTaTi-based quinary refractory multi-principal element alloys, SZ Xu and WR Jian and IJ Beyerlein, APL MATERIALS, 10, 111107 (2022). (DOI: 10.1063/5.0116898) (abstract)

Comparison of formation and evolution of radiation-induced defects in pure Ni and Ni-Co-Fe medium-entropy alloy, L Lang and HQ Deng and JY Tao and TF Yang and YP Lin and WY Hu, CHINESE PHYSICS B, 31, 126102 (2022). (DOI: 10.1088/1674-1056/ac891e) (abstract)

Molecular dynamics study of the mechanical properties and deformation behavior of graphene/metal composites, LR Safina and KA Krylova and JA Baimova, MATERIALS TODAY PHYSICS, 28, 100851 (2022). (DOI: 10.1016/j.mtphys.2022.100851) (abstract)

Influence of isotope effect on radiation resistance of monocrystalline silicon, YH Zhang and JB Lu and CQ Li and H Qu and X Zhang and Z Situ and XR Liu and YM Liu, AIP ADVANCES, 12, 115215 (2022). (DOI: 10.1063/5.0110096) (abstract)

Spall Fracture of Solid and Molten Copper: Molecular Dynamics, Mechanical Model and Strain Rate Dependence, PN Mayer and VV Pogorelko and DS Voronin and AE Mayer, METALS, 12, 1878 (2022). (DOI: 10.3390/met12111878) (abstract)

Uniaxial pulling and nano-scratching of a newly synthesized high entropy alloy, PF Fan and NK Katiyar and XW Zhou and S Goel, APL MATERIALS, 10, 111118 (2022). (DOI: 10.1063/5.0128135) (abstract)

Development of a scattering model for diatomic gas-solid surface interactions by an unsupervised machine learning approach, SM Nejad and S Nedea and A Frijns and D Smeulders, PHYSICS OF FLUIDS, 34, 117122 (2022). (DOI: 10.1063/5.0110117) (abstract)

A Multi-Scale Study on Deformation and Failure Process of Metallic Structures in Extreme Environment, ZH Li and CC Lu and AQ Shi and SH Zhao and BX Ou and N Wei, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 23, 14437 (2022). (DOI: 10.3390/ijms232214437) (abstract)

One Dimensional Twisted Van der Waals Structures Constructed by Self- Assembling Graphene Nanoribbons on Carbon Nanotubes, K Zhou and LY Wang and RJ Wang and CY Wang and C Tang, MATERIALS, 15, 8220 (2022). (DOI: 10.3390/ma15228220) (abstract)

Molecular Dynamics Simulation of the Interfacial Shear Properties between Thermoplastic Polyurethane and Functionalized Graphene Sheet, YY Wang and GP Zou and JP Liu, POLYMERS, 14, 5032 (2022). (DOI: 10.3390/polym14225032) (abstract)

Graphene and 2D Hexagonal Boron Nitride Heterostructure for Thermal Management in Actively Tunable Manner, HB Sun and YL Jiang and RJ Hua and RH Huang and L Shi and Y Dong and SX Liang and J Ni and C Zhang and RY Dong and YR Song, NANOMATERIALS, 12, 4057 (2022). (DOI: 10.3390/nano12224057) (abstract)

Time-resolved microstructural changes in large amplitude oscillatory shear of model single and double component soft gels, GJ Donley and M Bantawa and E Del Gado, JOURNAL OF RHEOLOGY, 66, 1287-1304 (2022). (DOI: 10.1122/8.0000486) (abstract)

Misorientation-dependent transition between grain boundary migration and sliding in FCC metals, QS Huang and QK Zhao and HF Zhou and W Yang, INTERNATIONAL JOURNAL OF PLASTICITY, 159, 103466 (2022). (DOI: 10.1016/j.ijplas.2022.103466) (abstract)

Probing the atomic-scale origins of anti-friction and wear-resisting in graphene-coated high-entropy alloys, HC Xie and ZC Ma and W Zhang and HW Zhao and LQ Ren, MATERIALS & DESIGN, 223, 111178 (2022). (DOI: 10.1016/j.matdes.2022.111178) (abstract)

Protein conformation and electric attraction adsorption mechanisms on anodized magnesium alloy by molecular dynamics simulations, ZQ Zhang and HY Wang and L Wang and XB Chen and SK Guan and CG Lin and RC Zeng, JOURNAL OF MAGNESIUM AND ALLOYS, 10, 3143-3155 (2022). (DOI: 10.1016/j.jma.2021.04.005) (abstract)

Atomistic Investigation of Titanium Carbide Ti8C5 under Impact Loading, K Xia and HF Zhan and JL Shao and JQ Wang and ZQ Zheng and XJ Zhang and ZY Li, METALS, 12, 1989 (2022). (DOI: 10.3390/met12111989) (abstract)

Retainable short-range order effects on the strength and toughness of NbMoTaW refractory high-entropy alloys, WM Ji and MS Wu, INTERMETALLICS, 150, 107707 (2022). (DOI: 10.1016/j.intermet.2022.107707) (abstract)

Two-Dimensional Yukawa System: The Behavior of Defects near the Melting Region, BA Klumov, JETP LETTERS, 116, 703-707 (2022). (DOI: 10.1134/S0021364022602226) (abstract)

Effect of oxygen configurations on the mechanical properties of graphene oxide, MN Esfahani and S Shahbeigi and M Jabbari, JOURNAL OF APPLIED PHYSICS, 132, 174302 (2022). (DOI: 10.1063/5.0113425) (abstract)

Topological gelation of reconnecting polymers, A Bonato and D Marenduzzo and D Michieletto and E Orlandini, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 119, e2207728119 (2022). (DOI: 10.1073/pnas.2207728119) (abstract)

Deposition mechanism of molecular S-8 on the dolomite surface, SL Yue and L Wang and Y Wan and N Li and S Yuan and L Zhang and ML Yang, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1217, 113930 (2022). (DOI: 10.1016/j.comptc.2022.113930) (abstract)

Thermal softening-suppressed inter-granular embrittlement of polycrystalline 3C-SiC under diamond cutting, L Zhao and JG Zhang and YF Fu and JJ Zhang and A Hartmaier and T Sun, MATERIALS & DESIGN, 223, 111250 (2022). (DOI: 10.1016/j.matdes.2022.111250) (abstract)

Deposition of Horizontally Stacked Zn Crystals on Single Layer 1T-VSe2 for Dendrite-Free Zn Metal Anodes, YY Li and HL Wong and J Wang and WL Peng and YD Shen and MY Xu and Q An and JK Kim and B Yuan and WA Goddard and ZT Luo, ADVANCED ENERGY MATERIALS, 12 (2022). (DOI: 10.1002/aenm.202202983) (abstract)

Mechanism of Escape of a Single Chain from a Diblock Copolymer Micelle, SC Seeger and TP Lodge and KD Dorfman, MACROMOLECULES, 55, 10220-10228 (2022). (DOI: 10.1021/acs.macromol.2c01742) (abstract)

Local environment-mediated efficient electrocatalysis of CO2 to CO on Zn nanosheets, WY Wang and K Zhang and T Xu and YG Yao, DALTON TRANSACTIONS, 51, 17081-17088 (2022). (DOI: 10.1039/d2dt03112d) (abstract)

Structure and glide of Lomer and Lomer-Cottrell dislocations: Atomistic simulations for model concentrated alloy solid solutions, A Abu-Odeh and T Allaparti and M Asta, PHYSICAL REVIEW MATERIALS, 6, 103603 (2022). (DOI: 10.1103/PhysRevMaterials.6.103603) (abstract)

Agent-Based Modeling of Microbial Communities, K Nagarajan and CJ Ni and T Lu, ACS SYNTHETIC BIOLOGY, 11, 3564-3574 (2022). (DOI: 10.1021/acssynbio.2c00411) (abstract)

Comprehensive study on thermal decomposition mechanism and interaction of 3-Nitro-1,2,4-Triazol-5-One/Poly-3-nitromethyl-3-methylox- etane plastic bonded explosives, XF Yuan and QJ Guo and SH Zhang and RJ Gou and Y Huang, JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS, 168, 105753 (2022). (DOI: 10.1016/j.jaap.2022.105753) (abstract)

Cluster Analysis in Liquids: A Novel Tool in TRAVIS, T Froembgen and J Blasius and V Alizadeh and A Chaumont and M Brehm and B Kirchner, JOURNAL OF CHEMICAL INFORMATION AND MODELING (2022). (DOI: 10.1021/acs.jcim.2c01244) (abstract)

Physical characteristics of fluorine-doped lithium oxide as advanced material for solid-electrolyte-interphase applications of lithium-air batteries, S Rezaee and H Araghi and H Noshad and Z Zabihi, EUROPEAN PHYSICAL JOURNAL PLUS, 137, 1194 (2022). (DOI: 10.1140/epjp/s13360-022-03345-8) (abstract)

Investigation of the motion of fullerene-wheeled nano-machines on thermally activated curved gold substrates, MA Bakhtiari and S Seifi and M Tohidloo and A Shamloo, SCIENTIFIC REPORTS, 12, 18255 (2022). (DOI: 10.1038/s41598-022-22517-1) (abstract)

Inter-channel conversion between population-/coherence-channel dictates thermal transport in MAPbI(3) crystals, J Yang and A Jain and WL Ong, MATERIALS TODAY PHYSICS, 28, 100892 (2022). (DOI: 10.1016/j.mtphys.2022.100892) (abstract)

Role of alloying in the phonon and thermal transport of SnS-SnSe across the phase transition?, NC Ouyang and C Wang and Y Chen, MATERIALS TODAY PHYSICS, 28, 100890 (2022). (DOI: 10.1016/j.mtphys.2022.100890) (abstract)

Nanoscale Damage Production by Dynamic Tensile Rupture in alpha- Quartz, MG Guren and HA Sveinsson and A Malthe-Sorenssen and F Renard, GEOPHYSICAL RESEARCH LETTERS, 49, e2022GL100468 (2022). (DOI: 10.1029/2022GL100468) (abstract)

Molecular Dynamics Simulation Study on the Effect of Mn on the Tensile Behavior of a Ferrite/Austenite Iron Bicrystal, WT Liu and T Han and LL Wang and BY Zhu and JX Jiang and JQ Zhou, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE (2022). (DOI: 10.1007/s11665-022-07582-x) (abstract)

Distinct impacts of polar and nematic self-propulsion on active unjamming, V Venkatesh and C Mondal and A Doostmohammadi, JOURNAL OF CHEMICAL PHYSICS, 157, 164901 (2022). (DOI: 10.1063/5.0103499) (abstract)

Verification of ideal dense matter equation of state by molecular dynamics simulation, Y Li and TW Xue and CJ Su and ZY Guo, JOURNAL OF APPLIED PHYSICS, 132, 165901 (2022). (DOI: 10.1063/5.0106738) (abstract)

Evaluation of the Reax Force-Field for Studying the Collision of an Energetic Proton with the DNA, JC de Faria and R Paupitz and ACT van Duin and MA Bernal, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022). (DOI: 10.1021/acs.jctc2c00756) (abstract)

Deep learning interatomic potential for Ca-O system at high pressure, FL Wu and F Zheng and WB He and XR Cao and TY Lu and ZZ Zhu and SQ Wu, PHYSICAL REVIEW MATERIALS, 6, 103802 (2022). (DOI: 10.1103/PhysRevMaterials.6.103802) (abstract)

Topological Transition in Multicyclic Chains with Structural Symmetry Inducing Stress-Overshoot Phenomena in Multicyclic/Linear Blends under Biaxial Elongational Flow, T Murashima and K Hagita and T Kawakatsu, MACROMOLECULES (2022). (DOI: 10.1021/acs.macromol.2c01579) (abstract)

Resolving the odd-even oscillation of water dissociation at rutile TiO2(110)-water interface by machine learning accelerated molecular dynamics, YB Zhuang and RH Bi and J Cheng, JOURNAL OF CHEMICAL PHYSICS, 157, 164701 (2022). (DOI: 10.1063/5.0126333) (abstract)

Distribution of the mechanical properties of Ti-Cu combinatorial thin film evaluated using nanoindentation experiments and molecular dynamics with a neural network potential, T Miyagawa and Y Sakai and K Mori and N Kato and A Yonezu and K Ishibashi, MATERIALS TODAY COMMUNICATIONS, 33, 104750 (2022). (DOI: 10.1016/j.mtcomm.2022.104750) (abstract)

Size-Dependent Nucleation in Crystal Phase Transition from Machine Learning Metadynamics, PA Santos-Florez and H Yanxon and B Kang and YS Yao and Q Zhu, PHYSICAL REVIEW LETTERS, 129, 185701 (2022). (DOI: 10.1103/PhysRevLett.129.185701) (abstract)

On cyclic plasticity of nanostructured dual-phase CoCrFeNiAl high- entropy alloy: An atomistic study, ZY Zhao and JX Liu, JOURNAL OF APPLIED PHYSICS, 132, 164307 (2022). (DOI: 10.1063/5.0111778) (abstract)

Effect of grafting density on the adsorption of end-grafted polymer chains, HK Qi and X Yang and QH Yang and MB Luo, POLYMER, 259, 125330 (2022). (DOI: 10.1016/j.polymer.2022.125330) (abstract)

Study of dielectric properties of meta-aramid fibers by molecular dynamics methods using modified OPLSAA force field, F Yin and LJ Yang and W Hou and Y Yuan and H Yu, POLYMER, 259, 125331 (2022). (DOI: 10.1016/j.polymer.2022.125331) (abstract)

Revealing Atomistic Mechanisms of Gold-Catalyzed Germanium Growth Using Molecular Dynamics Simulations, ZY Wang and JX Wu and YM Wang, JOURNAL OF PHYSICAL CHEMISTRY C (2022). (DOI: 10.1021/acs.jpcc.2c05276) (abstract)

Diffusion Model of Lennard-Jones Fluids Based on the Radial Distribution Function, XF Ji, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c04019) (abstract)

Systematic Identification of Atom-Centered Symmetry Functions for the Development of Neural Network Potentials, MW Mudassir and SG Srinivasan and M Mynam and B Rai, JOURNAL OF PHYSICAL CHEMISTRY A (2022). (DOI: 10.1021/acs.jpca.2c04508) (abstract)

Understanding the Impact of Multi-Chain Ion Coordination in Poly(ether- Acetal) Electrolytes, S Sundararaman and DM Halat and JA Reimer and NP Balsara and D Prendergast, MACROMOLECULES (2022). (DOI: 10.1021/acs.macromol.2c01897) (abstract)

Theoretical Framework Based on Molecular Dynamics and Data Mining Analyses for the Study of Potential Energy Surfaces of Finite- Size Particles, JPA de Mendonca and FV Calderan and TC Lourenco and MG Quiles and JLF Da Silva, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 62, 5503-5512 (2022). (DOI: 10.1021/acs.jcim.2c00957) (abstract)

Molecular dynamics simulation of the ferroelectric phase transition in GeTe: Displacive or order-disorder character, D Dangic and S Fahy and I Savic, PHYSICAL REVIEW B, 106, 134113 (2022). (DOI: 10.1103/PhysRevB.106.134113) (abstract)

Regeneration of interfacial bonding force of waste carbon fibers by light: Process demonstration and atomic level analysis, M Kim and B Goh and J Kim and KS Kim and J Choi, ISCIENCE, 25, 105367 (2022). (DOI: 10.1016/j.isci.2022.105367) (abstract)

Oscillating electric field accelerating CO2 breaking through water bridge and enhancing oil recovery in shale: Insight from molecular perspective, H Zhang and WY Liu and WH Wang and ZM Pan and B Liu and GZ Lv and PH Zhao and WJ Fang, CHEMICAL PHYSICS LETTERS, 808, 140129 (2022). (DOI: 10.1016/j.cplett.2022.140129) (abstract)

Molecular dynamics study on the contribution of anisotropic phonon transmission to thermal conductivity of silicon, C Cheng and SQ Wang, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 435702 (2022). (DOI: 10.1088/1361-648X/ac8bc1) (abstract)

Theoretical Investigation of the Oxygen Reduction Reaction over Platinum Catalysts Supported by Multi-Edged Vertically Aligned Carbon Nanofiber for Electrocatalyst Preparation, JY Xu and A Elangovan and C Liu and J Li and B Liu, CHEMELECTROCHEM, 9, e202200811 (2022). (DOI: 10.1002/celc.202200811) (abstract)

Resonance-Induced Reduction of Interfacial Tension of Water-Methane and Improvement of Methane Solubility in Water, ZM Pan and WY Liu and LY Yu and ZY Xie and Q Sun and PH Zhao and DM Chen and WJ Fang and B Liu, LANGMUIR, 38, 13594-13601 (2022). (DOI: 10.1021/acs.langmuir.2c02392) (abstract)

Nickel-Mediated In Situ Growth Mechanism of Top-Layered Graphene in the Vicinity of Diamond Grain Boundary: A Theoretical Study, SD Chen and QS Bai and HF Wang and WM Guo and YH Dou, JOURNAL OF PHYSICAL CHEMISTRY C (2022). (DOI: 10.1021/acs.jpcc.2c04409) (abstract)

Data-Driven Machine Learning to Predict Mechanical Properties of Monolayer Transition-Metal Dichalcogenides for Applications in Flexible Electronics, P Malakar and MSH Thakur and SM Nahid and MM Islam, ACS APPLIED NANO MATERIALS, 5, 16489-16499 (2022). (DOI: 10.1021/acsanm.2c03564) (abstract)

Crack growth in zirconium single crystal under cyclic loading: A molecular dynamics simulation, YF Zhang and DW Yuan and L Ma and BW Huang and XF Li and HQ Deng and SF Xiao and WY Hu, PHYSICS LETTERS A, 455, 128506 (2022). (DOI: 10.1016/j.physleta.2022.128506) (abstract)

Towards commonality between shear banding and glass-liquid transition in metallic glasses, ZY Yang and LH Dai, PHYSICAL REVIEW MATERIALS, 6, L100602 (2022). (DOI: 10.1103/PhysRevMaterials.6.L100602) (abstract)

Understanding the size and chirality dependence of bending stiffness of single-layer MoS2 by a spring-driven method, D Li and HW Zhang and YG Zheng and HF Ye, PHYSICAL REVIEW B, 106, 144109 (2022). (DOI: 10.1103/PhysRevB.106.144109) (abstract)

Understanding the stability and structural properties of ordered nanoporous metals towards their rational synthesis, JM Ortiz-Roldan and SRG Balestra and R Bueno-Perez and S Calero and E Garcia-Perez and CRA Catlow and AR Ruiz-Salvador and S Hamad, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 478, 20220201 (2022). (DOI: 10.1098/rspa.2022.0201) (abstract)

Robust combined modeling of crystalline and amorphous silicon grain boundary conductance by machine learning, C Lortaraprasert and J Shiomi, NPJ COMPUTATIONAL MATERIALS, 8, 219 (2022). (DOI: 10.1038/s41524-022-00898-1) (abstract)

Molecular Dynamics Investigation of Giant Clustering in Small-Molecule Solutions: The Case of Aqueous PEHA, ND Afify and CA Ferreiro-Rangel and MB Sweatman, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 8882-8891 (2022). (DOI: 10.1021/acs.jpcb.2c04489) (abstract)

Encapsulation of Nanoparticles into Preformed Block Copolymer Micelles Driven by Competitive Solvation: Experimental Studies and Molecular Dynamic Simulations br, L Kumar and A Horechyy and J Paturej and B Nandan and JS Klos and JU Sommer and A Fery, MACROMOLECULES, 55, 9612-9626 (2022). (DOI: 10.1021/acs.macromol.2c01388) (abstract)

Molecular Modeling and Adsorption Characterization of Micro-Mesoporous Kerogen Nanostructures, S Parashar and PI Ravikovitch and AV Neimark, ENERGY & FUELS (2022). (DOI: 10.1021/acs.energyfuels.2c02876) (abstract)

Computational Screening of Metal Organic Frameworks for Ammonia Capture from H-2/N-2/NH3 Mixtures, ZF Zhu and HO Wang and XY Wu and K Luo and JR Fan, ACS OMEGA, 7, 37640-37653 (2022). (DOI: 10.1021/acsomega.2c04517) (abstract)

How gas recovery and carbon storage capacity response to dynamic deformation of kerogen upon CO2/CH4 competitive adsorption for CCUS? Evidence from molecular dynamics, JW Li and CH Sun, INTERNATIONAL JOURNAL OF COAL GEOLOGY, 263, 104113 (2022). (DOI: 10.1016/j.coal.2022.104113) (abstract)

Effect of electric field on coalescence of an oil-in-water emulsion stabilized by surfactant: a molecular dynamics study, YD Wang and SY Li and YW Zhang and ZL Zhang and SD Yuan and DS Wang, RSC ADVANCES, 12, 30658-30669 (2022). (DOI: 10.1039/d2ra04731d) (abstract)

Molecular Rotor-Rotor Heat Diffusion at the Origin of the Enhanced Thermal Conductivity of Hybrid Perovskites at High Temperatures, A Giri and S Thakur and A Mattoni, CHEMISTRY OF MATERIALS (2022). (DOI: 10.1021/acs.chemmater.2c02124) (abstract)

Mechanistic Understanding of Sticker Aggregation in Supramolecular Polymers: Quantitative Insights from the Plateau Modulus of Triblock Copolymers, M Nebouy and J Morthomas and C Fusco and L Chazeau and S Jabbari-Farouji and GP Baeza, MACROMOLECULES (2022). (DOI: 10.1021/acs.macromol.2c01455) (abstract)

Thermal stability of nanoscale ferroelectric domains by molecular dynamics modeling, AJ Klomp and R Khachaturyan and T Wallis and K Albe and A Gruenebohm, PHYSICAL REVIEW MATERIALS, 6, 104411 (2022). (DOI: 10.1103/PhysRevMaterials.6.104411) (abstract)

Prediction of Saturation Densities and Critical Properties of n-Decane, n-Pentadecane, and n-Eicosane Using Molecular Dynamics with Different Force-Fields, IU Samad and NA Darwish and M Qasim and M Al Zarooni, ACS OMEGA, 7, 40257-40266 (2022). (DOI: 10.1021/acsomega.2c05175) (abstract)

Atomistic Insights of Ti-Based MXenes Thermal Decomposition and Transformation to Carbon-Supported Ti-O Phases for Energy Applications, K Badawy and K Liao and N Singh, ACS APPLIED NANO MATERIALS, 5, 16731-16740 (2022). (DOI: 10.1021/acsanm.2c03723) (abstract)

Adsorption of oleic acid on magnetite facets, M Creutzburg and M Konuk and S Tober and S Chung and B Arndt and H Noei and RH Meissner and A Stierle, COMMUNICATIONS CHEMISTRY, 5, 134 (2022). (DOI: 10.1038/s42004-022-00741-0) (abstract)

An improved xenon equation of state for nanobubbles in UO2, L Yang and BD Wirth, JOURNAL OF NUCLEAR MATERIALS, 572, 154089 (2022). (DOI: 10.1016/j.jnucmat.2022.154089) (abstract)

Nucleation and growth of crystals inside polyethylene nano-droplets, H Zerze, JOURNAL OF CHEMICAL PHYSICS, 157, 154901 (2022). (DOI: 10.1063/5.0105466) (abstract)

Layering and capillary waves in the structure factor of liquid surfaces, J Hernandez-Munoz and P Tarazona and E Chacon, JOURNAL OF CHEMICAL PHYSICS, 157, 154703 (2022). (DOI: 10.1063/5.0118252) (abstract)

Computational study of the effect of grain boundary and nano-porosity on xenon behavior in UO2, SM Zamzamian and Z Kowsar and A Zolfaghari, JOURNAL OF APPLIED PHYSICS, 132, 155101 (2022). (DOI: 10.1063/5.0101954) (abstract)

Probing Friction Properties of Hydrogen-Free DLC Films in a Nitrogen Environment Based on ReaxFF Molecular Dynamics, XH Zhu and YY Luo and XW Wang and YH Jiang and H Zhang and Y Peng and YH Liu, LANGMUIR, 38, 13177-13186 (2022). (DOI: 10.1021/acs.langmuir.2c01994) (abstract)

On the calculation of crystal-melt interface free energy and interface stiffness using Ni as a model system, L Liu and L Wang and LK Wu and BQ Fu and J Li and YJ Zhao and B Xu and H Wang, JOURNAL OF APPLIED PHYSICS, 132, 155104 (2022). (DOI: 10.1063/5.0108273) (abstract)

Thermal Transport through Polymer-Linked Gold Nanoparticles, XF Wei and E Harazinska and YN Zhao and Y Zhuang and R Hernandez, JOURNAL OF PHYSICAL CHEMISTRY C (2022). (DOI: 10.1021/acs.jpcc.2c05816) (abstract)

Importance of Nuclear Quantum Effects on Aqueous Electrolyte Transport under Confinement in Ti3C2 MXenes, K Ganeshan and R Khanal and MG Muraleedharan and M Hellstrom and PRC Kent and S Irle and ACT van Duin, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022). (DOI: 10.1021/acs.jctc.2c00771) (abstract)

Guiding the self-assembly of colloidal diamond, S Marin-Aguilar and F Camerin and M Dijkstra, JOURNAL OF CHEMICAL PHYSICS, 157, 154503 (2022). (DOI: 10.1063/5.0109377) (abstract)

Development of a digital twin of a tablet that mimics a real solid dosage form: Differences in the dissolution profile in conventional mini-USP II and a biorelevant colon model, M Schuett and K Stamatopoulos and HK Batchelor and MJH Simmons and A Alexiadis, EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES, 179, 106310 (2022). (DOI: 10.1016/j.ejps.2022.106310) (abstract)

Ultrafast Laser-Induced Formation of Hollow Gold Nanorods and Their Optical Properties, Y Gan and H Cai and C Niu, ACS OMEGA, 7, 39287-39293 (2022). (DOI: 10.1021/acsomega.2c05436) (abstract)

Raking Process for Powder Bed Fusion of Ti-6Al-4V Alloy Powder Analyzed by Discrete Element Method, M Okugawa and Y Isono and Y Koizumi and T Nakano, MATERIALS TRANSACTIONS (2022). (DOI: 10.2320/matertrans.MT- MLA2022010) (abstract)

Two-dimensional demixing within multilayered nanoemulsion films, HM Seo and S Kim and S Kwon and Y Kim and M Sung and J Yang and B Lee and J Sung and MH Kang and J Park and K Shin and WB Lee and JW Kim, SCIENCE ADVANCES, 8, eabn0597 (2022). (DOI: 10.1126/sciadv.abn0597) (abstract)

Impact tension behavior of heavy-drawn nanocrystalline CoCrNi medium entropy alloy wire, Y Qiao and FH Cao and Y Chen and HY Wang and LH Dai, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 856, 144041 (2022). (DOI: 10.1016/j.msea.2022.144041) (abstract)

Polymer solution structure and dynamics within pores of hexagonally close-packed nanoparticles, CM Heil and A Jayaraman, SOFT MATTER, 18, 8175-8187 (2022). (DOI: 10.1039/d2sm01102f) (abstract)

Quantitative evaluation of the short-range order strengthening effect on solid solution and GB strength Mg-Y alloys by ab initio calculations, H Su and GY Tian and C Zhang and S Wang and CP Xue and JS Wang and SK Guan, JOURNAL OF MATERIALS SCIENCE, 57, 19986-20001 (2022). (DOI: 10.1007/s10853-022-07823-3) (abstract)

Atomic Simulation of Effect of Stress-Relief Annealing on the Regulation of Residual Stress in Nano-cutting of gamma-TiAl Alloy, P Yao and RC Feng and H Cao and Y Liu and HY Li and CL Lei and JC Zhang and WY Jin, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE (2022). (DOI: 10.1007/s11665-022-07548-z) (abstract)

A fluorescent multi-domain protein reveals the unfolding mechanism of Hsp70, S Tiwari and B Fauvet and S Assenza and P De Los Rios and P Goloubinoff, NATURE CHEMICAL BIOLOGY (2022). (DOI: 10.1038/s41589-022-01162-9) (abstract)

On the melting point depression, coalescence, and chemical ordering of bimetallic nanoparticles: the miscible Ni-Pt system, E Toulkeridou and J Kioseoglou and P Grammatikopoulos, NANOSCALE ADVANCES, 4, 4819-4828 (2022). (DOI: 10.1039/d2na00418f) (abstract)

Structure and Dynamics of Hydrofluorocarbon/Ionic Liquid Mixtures: An Experimental and Molecular Dynamics Study, N Wang and Y Zhang and KS Al-Barghouti and R Kore and AM Scurto and EJ Maginn, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 8309-8321 (2022). (DOI: 10.1021/acs.jpcb.2c05787) (abstract)

Investigation of an oleophobic-hydrophilic polymer brush with switchable wettability for easy-to-clean coatings, AS Munch and F Simon and H Merlitz and P Uhlmann, EUROPEAN POLYMER JOURNAL, 180, 111629 (2022). (DOI: 10.1016/j.eurpolymj.2022.111629) (abstract)

Wall-wall and kink-kink interactions in ferroelastic materials, GM Lu and XD Ding and J Sun and EKH Salje, PHYSICAL REVIEW B, 106, 144105 (2022). (DOI: 10.1103/PhysRevB.106.144105) (abstract)

Impact of Loading-Dependent Intrinsic Framework Flexibility on Adsorption in UiO-66, JK Johnson and PB Shukla, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 17699-17711 (2022). (DOI: 10.1021/acs.jpcc.2c04629) (abstract)

Potential of Mean Force for Face-Face Interactions between Pairs of 2:1 Clay Mineral Platelets, HJ Zhu and AJ Whittle and RJM Pellenq, LANGMUIR, 38, 13065-13074 (2022). (DOI: 10.1021/acs.langmuir.2c01632) (abstract)

Size-dependent melting of onion-like fullerenic carbons: a molecular dynamics and machine learning study, R Fu and YH Xu and S Qiao and YS Liu and YW Lin and Y Li and ZS Zhang and JY Wu, JOURNAL OF PHYSICS- CONDENSED MATTER, 34, 425402 (2022). (DOI: 10.1088/1361-648X/ac877e) (abstract)

Tribological Design by Molecular Dynamics Simulation: Influence of the Molecular Structure on Wall Slip and Bulk Shear, S Mehrnia and PF Pelz, CHEMICAL ENGINEERING & TECHNOLOGY (2022). (DOI: 10.1002/ceat.202200448) (abstract)

Crowding-Induced Spatial Organization of Gene Expression in Cell-Sized Vesicles, G Chauhan and SE Norred and RM Dabbs and PM Caveney and JKV George and CP Collier and ML Simpson and SM Abel, ACS SYNTHETIC BIOLOGY, 11, 3733-3742 (2022). (DOI: 10.1021/acssynbio.2c00336) (abstract)

Thermally Conductive Self-Healing Nanoporous Materials Based on Hydrogen-Bonded Organic Frameworks, MA Rahman and CJ Dionne and A Giri, NANO LETTERS (2022). (DOI: 10.1021/acs.nanolett.2c03032) (abstract)

Studies of frictional sliding contact by molecular dynamics assisted continuum mechanics, M Motezaker and SP Xiao and AR Khoei and JA Zakeri, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES (2022). (DOI: 10.1080/15376494.2022.2137885) (abstract)

Accurate Quantum-Mechanically Derived Force-Fields through a Fragment- Based Approach: Balancing Specificity and Transferability in the Prediction of Self-Assembly in Soft Matter, LG da Silveira and PR Livotto and D Padula and JG Vilhena and G Prampolini, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 6905-6919 (2022). (DOI: 10.1021/acs.jctc.2c00747) (abstract)

Nanocar swarm movement on graphene surfaces, M Vaezi and HN Pishkenari and MR Ejtehadi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 27759-27771 (2022). (DOI: 10.1039/d2cp03856k) (abstract)

Unraveling the oxidation mechanism of an AlCoCrFeNi high-entropy alloy at 1100?C, J Lu and GL Ren and Y Chen and H Zhang and L Li and AH Huang and XZ Liu and HY Cai and X Shan and LR Luo and XC Zhang and XF Zhao, CORROSION SCIENCE, 209, 110736 (2022). (DOI: 10.1016/j.corsci.2022.110736) (abstract)

Plating of Ion-Exchange Membranes: A Molecular Dynamics Study, A Truszkowska and A Boldini and M Porfiri, ADVANCED THEORY AND SIMULATIONS, 5, 2200523 (2022). (DOI: 10.1002/adts.202200523) (abstract)

Analysis of Gas Nanoclusters in Water Using All-Atom Molecular Dynamics br, TH Yen and YL Chen, LANGMUIR (2022). (DOI: 10.1021/acs.langmuir.2c02042) (abstract)

Unconventional and Dynamically Anisotropic Thermal Conductivity in Compressed Flexible Graphene Foams, ZX Xiong and A Marconnet and XL Ruan, ACS APPLIED MATERIALS & INTERFACES (2022). (DOI: 10.1021/acsami.2c10880) (abstract)

A Coarse-Grained Interaction Model for Sodium Dominant Montmorillonite, YT Zhang and J Oestreicher and WJ Binns and S Briggs and CS Kim and LK Beland, LANGMUIR, 38, 13226-13237 (2022). (DOI: 10.1021/acs.langmuir.2c02233) (abstract)

Role of tilt grain boundaries on the structural integrity of WSe2 monolayers, N Sakib and S Paul and N Nayir and ACT van Duin and S Neshani and K Momeni, PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2022). (DOI: 10.1039/d2cp03492a) (abstract)

Quinary, Senary, and Septenary High Entropy Alloy Nanoparticle Catalysts from Core@Shell Nanoparticles and the Significance of Intraparticle Heterogeneity, SLA Bueno and A Leonardi and N Kar and K Chatterjee and X Zhan and CQ Chen and ZY Wang and M Engel and V Fung and SE Skrabalak, ACS NANO, 16, 18873-18885 (2022). (DOI: 10.1021/acsnano.2c07787) (abstract)

Liquid crystal-assisted manufacturing of flexible holographic polymer nanocomposites for high-security level anticounterfeiting, GN Chen and W Wei and S Li and XP Zhou and ZA Li and HY Peng and XL Xie, MATERIALS CHEMISTRY FRONTIERS, 6, 3531-3542 (2022). (DOI: 10.1039/d2qm00744d) (abstract)

Substituent engineering of the diboron molecular architecture for a nondoped and ultrathin emitting layer, TL Wu and J Lei and CM Hsieh and YK Chen and PY Huang and PT Lai and TY Chou and WC Lin and W Chen and CH Yu and LY Hsu and HW Lin and CH Cheng, CHEMICAL SCIENCE, 13, 12996-13005 (2022). (DOI: 10.1039/d2sc04725j) (abstract)

Influence of PEG-containing cation on molecular state of water in water-Acetate based ionic liquids mixtures, D Kurchavov and U Rustambek and M Haddad and A Ottochian and G Lefevre and I Ciofini and V Lair and P Volovitch, JOURNAL OF MOLECULAR LIQUIDS, 367, 120564 (2022). (DOI: 10.1016/j.molliq.2022.120564) (abstract)

Generalised deep-learning workflow for the prediction of hydration layers over surfaces, YS Ranawat and YM Jaques and AS Foster, JOURNAL OF MOLECULAR LIQUIDS, 367, 120571 (2022). (DOI: 10.1016/j.molliq.2022.120571) (abstract)

Nanoscale insight into structural characteristics and dynamic properties of C-S-H after decalcification by reactive molecular dynamics simulations, YZ Liang, MATERIALS TODAY COMMUNICATIONS, 33, 104684 (2022). (DOI: 10.1016/j.mtcomm.2022.104684) (abstract)

Active Refrigerators Powered by Inertia, L Hecht and S Mandal and H Lowen and B Liebchen, PHYSICAL REVIEW LETTERS, 129, 178001 (2022). (DOI: 10.1103/PhysRevLett.129.178001) (abstract)

Solvent-Assisted Hopping Mechanism Enables Ultrafast of Lithium-Ion Batteries LETTER, XT Huang and RH Li and CC Sun and HK Zhang and SQ Zhang and L Lv and YQ Huang and LW Fan and LX Chen and M Noked and XL Fan, ACS ENERGY LETTERS, 7, 3947-3957 (2022). (DOI: 10.1021/acsenergylett.2c02240) (abstract)

Molecular dynamics simulations of cold welding of nanoporous amorphous alloys: effects of welding conditions and microstructures, YH Zhang and L Su and JF Xu and YQ Hu and XM Liu and SH Ding and JJ Li and R Xia, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 25462-25479 (2022). (DOI: 10.1039/d2cp03624j) (abstract)

Formation Mechanism and High Thermoelectric Performance of Cu5+3xFe1-xS4 Icosahedral Nanoparticles with Distinctive Core-Shell Structures, SK Zheng and XL Yang and H Wang and B Zhang and X Xiong and X Lu and G Han and GY Wang and XY Zhou, ADVANCED ENERGY MATERIALS, 12 (2022). (DOI: 10.1002/aenm.202202575) (abstract)

Polymeric membranes with aligned zeolite nanosheets for sustainable energy storage, YS Xia and HY Cao and F Xu and YX Chen and Y Xia and DZ Zhang and LH Dai and K Qu and C Lian and K Huang and WH Xing and WQ Jin and Z Xu, NATURE SUSTAINABILITY, 5, 1080-+ (2022). (DOI: 10.1038/s41893-022-00974-w) (abstract)

Scalable training of graph convolutional neural networks for fast and accurate predictions of HOMO-LUMO gap in molecules, JY Choi and P Zhang and K Mehta and A Blanchard and ML Pasini, JOURNAL OF CHEMINFORMATICS, 14, 70 (2022). (DOI: 10.1186/s13321-022-00652-1) (abstract)

Mechanical and thermal properties of carbon nanotubes in carbon nanotube fibers under tension-torsion loading, MW Niu and CX Cui and R Tian and YS Zhao and LL Miao and WZ Hao and JX Li and C Sui and XD He and C Wang, RSC ADVANCES, 12, 30085-30093 (2022). (DOI: 10.1039/d2ra05360h) (abstract)

Influence of Polymer Characteristics on the Self-Assembly of Polymer- Grafted Metal-Organic Framework Particles, K Barcus and PA Lin and YL Zhou and G Arya and SM Cohen, ACS NANO, 16, 18168-18177 (2022). (DOI: 10.1021/acsnano.2c05175) (abstract)

Analysis of Structural Development and Defects during the Anisotropic Growth of Silicon, LX Li and TH Gao, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 8544-8552 (2022). (DOI: 10.1021/acs.jpcb.2c04689) (abstract)

Exploring the configurational space of amorphous graphene with machine- learned atomic energies, Z El-Machachi and M Wilson and VL Deringer, CHEMICAL SCIENCE, 13, 13720-13731 (2022). (DOI: 10.1039/d2sc04326b) (abstract)

Synergistic effect of ionic liquid (IL) cation and anion inhibits negative difference effect on Mg in water- IL mixtures, D Kurchavov and U Rustambek and A Ottochian and A Seyeux and I Ciofini and P Marcus and V Lair and P Volovitch, CORROSION SCIENCE, 209, 110723 (2022). (DOI: 10.1016/j.corsci.2022.110723) (abstract)

The structure and dynamics of bottlebrushes: Simulation and experimental studies combined, W Raj and K Halagan and S Kadlubowski and P Maczugowska and K Szutkowski and JL Jung and J Pietrasik and S Jurga and A Sikorski, POLYMER, 261, 125409 (2022). (DOI: 10.1016/j.polymer.2022.125409) (abstract)

Ab initio investigations in amorphous silicon dioxide: Proposing a multi-state defect model for electron and hole capture, C Wilhelmer and D Waldhoer and M Jech and AB El-Sayed and L Cvitkovich and M Waltl and T Grasser, MICROELECTRONICS RELIABILITY, 139, 114801 (2022). (DOI: 10.1016/j.microrel.2022.114801) (abstract)

Origin of trap assisted tunnelling in ammonia annealed SiC trench MOSFETs, J Berens and MV Mistry and D Waldhor and A Shluger and G Pobegen and T Grasser, MICROELECTRONICS RELIABILITY, 139, 114789 (2022). (DOI: 10.1016/j.microrel.2022.114789) (abstract)

Revealing Phosphorus Nitrides up to the Megabar Regime: Synthesis of alpha '-P3N5, delta-P3N5 and PN2, D Laniel and F Trybel and A Neri and YQ Yin and A Aslandukov and T Fedotenko and S Khandarkhaeva and F Tasnadi and S Chariton and C Giacobbe and EL Bright and M Hanfland and V Prakapenka and W Schnick and IA Abrikosov and L Dubrovinsky and N Dubrovinskaia, CHEMISTRY-A EUROPEAN JOURNAL, 28 (2022). (DOI: 10.1002/chem.202201998) (abstract)

Effect of lattice distortion and grain size on the crack tip behaviour in Co-Cr-Cu-Fe-Ni under mode-I and mode-II loading, SK Singh and A Parashar, ENGINEERING FRACTURE MECHANICS, 274, 108809 (2022). (DOI: 10.1016/j.engfracmech.2022.108809) (abstract)

Shear-band blunting governs superior mechanical properties of shape memory metallic glass composites, L Zhang and TY Yan and D Sopu and Y Wu and BB Jiang and K Du and HF Zhang and J Eckert, ACTA MATERIALIA, 241, 118422 (2022). (DOI: 10.1016/j.actamat.2022.118422) (abstract)

Effect of vibration parameters on the material removal characteristics of high-entropy alloy in scratching, DQ Doan and TH Fang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 232, 107597 (2022). (DOI: 10.1016/j.ijmecsci.2022.107597) (abstract)

Interaction between crack and grain boundary in magnesium, ZY Xing and HD Fan and GZ Kang, ENGINEERING FRACTURE MECHANICS, 275, 108866 (2022). (DOI: 10.1016/j.engfracmech.2022.108866) (abstract)

Modeling Chemical Reactions in Alkali Carbonate-Hydroxide Electrolytes with Deep Learning Potentials, A Mondal and D Kussainova and SW Yue and AZ Panagiotopoulos, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022). (DOI: 10.1021/acs.jctc.2c00816) (abstract)

Formation of One-Dimensional van der Waals Heterostructures via Self- Assembly of Blue Phosphorene Nanoribbons to Carbon Nanotubes, Y Sun and K Zhou and RJ Wang and ZH Zhang and C Tang and WL Guo, ACTA MECHANICA SOLIDA SINICA, 35, 913-921 (2022). (DOI: 10.1007/s10338-022-00358-9) (abstract)

An atomistic study of deformation mechanisms in metal matrix nanocomposite materials, MS Hasan and G Berkeley and K Polifrone and WW Xu, MATERIALS TODAY COMMUNICATIONS, 33, 104658 (2022). (DOI: 10.1016/j.mtcomm.2022.104658) (abstract)

A molecular dynamics study on the lubrication performance of ionic liquids, HD Jiang and YF Yu and WW Tang and RH Zhou and WJ Shi and LC Bai, JOURNAL OF MATERIALS SCIENCE, 57, 18874-18888 (2022). (DOI: 10.1007/s10853-022-07744-1) (abstract)

Security labeling and optical information encryption enabled by laser- printed silicon Mie resonators, S Syubaev and I Gordeev and E Modin and V Terentyev and D Storozhenko and S Starikov and AA Kuchmizhak, NANOSCALE, 14, 16618-16626 (2022). (DOI: 10.1039/d2nr04179k) (abstract)

Unravelling viral dynamics through molecular dynamics simulations- A brief overview, S Borkotoky and D Dey and Z Hazarika and A Joshi and K Tripathi, BIOPHYSICAL CHEMISTRY, 291, 106908 (2022). (DOI: 10.1016/j.bpc.2022.106908) (abstract)

A random batch Ewald method for charged particles in the isothermal- isobaric ensemble, JY Liang and P Tan and L Hong and S Jin and ZL Xu and L Li, JOURNAL OF CHEMICAL PHYSICS, 157, 144102 (2022). (DOI: 10.1063/5.0107140) (abstract)

Size-dependent dissolution behavior of CaO in the CaO-SiO2-FeO slag system: A molecular dynamics study, C Gu and ZY Lyu and YP Bao, JOURNAL OF MOLECULAR LIQUIDS, 367, 120488 (2022). (DOI: 10.1016/j.molliq.2022.120488) (abstract)

Correlations for the specific heat capacity of (UxPu1-x)1-yGdyO2-z derived from molecular dynamics, COT Galvin and M Machida and H Nakamura and DA Andersson and MWD Cooper, JOURNAL OF NUCLEAR MATERIALS, 572, 154028 (2022). (DOI: 10.1016/j.jnucmat.2022.154028) (abstract)

Molecular insights on the crystalline cellulose-water interfaces via three-dimensional atomic force microscopy, A Yurtsever and PX Wang and F Priante and YM Jaques and K Miyazawa and MJ MacLachlan and AS Foster and T Fukuma, SCIENCE ADVANCES, 8, eabq0160 (2022). (DOI: 10.1126/sciadv.abq0160) (abstract)

Activated I-BAR IRSp53 clustering controls the formation of VASP-actin- based membrane protrusions, FC Tsai and JM Henderson and Z Jarin and E Kremneva and Y Senju and J Pernier and O Mikhajlov and J Manzi and K Kogan and C Le Clainche and GA Voth and P Lappalainen and P Bassereau, SCIENCE ADVANCES, 8, eabp8677 (2022). (DOI: 10.1126/sciadv.abp8677) (abstract)

A molecular dynamics study of the mechanical properties of kaolinite under uniaxial and isothermal compression at various temperatures, Y Cui and HY Wang and HY Zhao and H Yang, CLAY MINERALS, 57, 131-138 (2022). (DOI: 10.1180/clm.2022.21) (abstract)

A data-science approach to predict the heat capacity of nanoporous materials, SM Moosavi and BA Novotny and D Ongari and E Moubarak and M Asgari and O Kadioglu and C Charalambous and A Ortega-Guerrero and AH Farmahini and L Sarkisov and S Garcia and F Noe and B Smit, NATURE MATERIALS, 21, 1419-+ (2022). (DOI: 10.1038/s41563-022-01374-3) (abstract)

Molecular insight into interfacial tension modulated by mixed cationic and anionic surfactants, LX Zhou and SC Li and KX Wang and YG Yan, PETROLEUM SCIENCE AND TECHNOLOGY (2022). (DOI: 10.1080/10916466.2022.2134892) (abstract)

Elastogranular columns and beams, A Guerra and C Lautzenhiser and X Jiang and K Flanagan and D Rak and S Tibbits and DP Holmes, SOFT MATTER, 18, 8262-8270 (2022). (DOI: 10.1039/d2sm01010k) (abstract)

Modeling the Effect of Defects and Disorder in Amorphous Metal-Organic Frameworks, I Bechis and AF Sapnik and A Tarzia and EH Wolpert and MA Addicoat and DA Keen and TD Bennett and KE Jelfs, CHEMISTRY OF MATERIALS (2022). (DOI: 10.1021/acs.chemmater.2c01528) (abstract)

Molecular insights into the adsorption of chloride ions in calcium silicate hydrate gels: The synergistic effect of calcium to silicon ratio and sulfate ion, N Wang and RQ Zhao and L Zhang and XM Guan, MICROPOROUS AND MESOPOROUS MATERIALS, 345, 112248 (2022). (DOI: 10.1016/j.micromeso.2022.112248) (abstract)

Effect of crystal defects in iron on carbon diffusivity: Analytical model married to atomistics, SE Restrepo and P Andric and AT Paxton, PHYSICAL REVIEW MATERIALS, 6, L100801 (2022). (DOI: 10.1103/PhysRevMaterials.6.L100801) (abstract)

High performance of carbon nanotube elastocaloric refrigerators over a large temperature span, TNY Silva and AF Fonseca, PHYSICAL REVIEW B, 106, 165413 (2022). (DOI: 10.1103/PhysRevB.106.165413) (abstract)

Co-nonsolvency Transition in Polymer Solutions: A Simulation Study, Z Mohammadyarloo and JU Sommer, MACROMOLECULES, 55, 8975-8986 (2022). (DOI: 10.1021/acs.macromol.2c01280) (abstract)

Mechanical performance of the polymer-inorganic interfaces: Molecular mechanisms and modes of failure, SJ Wang and M Zhang and J Feng and ZP Xu, MECHANICS OF MATERIALS, 175, 104479 (2022). (DOI: 10.1016/j.mechmat.2022.104479) (abstract)

Resource utilization of waste HFC-134a refrigerant by supercritical gasification method: A reactive molecular dynamic study, W Yu and C Liu and QB Li and LY Xin and SK Wang, PROCESS SAFETY AND ENVIRONMENTAL PROTECTION, 168, 399-409 (2022). (DOI: 10.1016/j.psep.2022.09.081) (abstract)

Schwarzites and schwarzynes based load-bear resistant 3D printed hierarchical structures, EF Oliveira and RS Ambekar and DS Galvao and CS Tiwary, ADDITIVE MANUFACTURING, 60, 103180 (2022). (DOI: 10.1016/j.addma.2022.103180) (abstract)

Local nanoflow field produced by the bladed rotor in a rotation transmission nanosystem in water environments, K Cai and PW Wu and QH Qin, MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS, 286, 116046 (2022). (DOI: 10.1016/j.mseb.2022.116046) (abstract)

Hygroscopic protic ionic liquids as electrolytes for electric double layer capacitors, L Dick and T Stettner and YX Liu and SQ Liu and B Kirchner and A Balducci, ENERGY STORAGE MATERIALS, 53, 744-753 (2022). (DOI: 10.1016/j.ensm.2022.09.025) (abstract)

Porous amorphous nitinol synthesized by argon injection: a molecular dynamics study, AA Tsygankov and BN Galimzyanov and AV Mokshin, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 414003 (2022). (DOI: 10.1088/1361-648X/ac8512) (abstract)

Non-equilibrium dynamics of bacterial colonies-growth, active fluctuations, segregation, adhesion, and invasion, K Zhou and M Hennes and B Maier and G Gompper and B Sabass, COMMUNICATIONS PHYSICS, 5, 251 (2022). (DOI: 10.1038/s42005-022-01018-7) (abstract)

Density-tunable pathway complexity in a minimalistic self-assembly model, M Becchi and R Capelli and C Perego and GM Pavan and C Micheletti, SOFT MATTER, 18, 8106-8116 (2022). (DOI: 10.1039/d2sm00968d) (abstract)

Effects of temperature on ion transport in C-A-S-H gel nanopores: insights from molecular dynamics simulations, RJ Wen and YQ Chen and T Guo and L Yuan and TF Wang and Q Yu and YM Tu and G Sas and L Elfgren, JOURNAL OF MATERIALS SCIENCE, 57, 18437-18455 (2022). (DOI: 10.1007/s10853-022-07796-3) (abstract)

Effect of Na-ion intercalation on the thermal conductivity of carbon honeycomb nanostructure, JQ Zhang and WL Liu and LB Yang and RH Zhou and W He and B Liu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 25537-25546 (2022). (DOI: 10.1039/d2cp03604e) (abstract)

Kinetic model description of dissipation and recovery in collagen fibrils under cyclic loading, A Suhail and A Banerjee and R Rajesh, PHYSICAL REVIEW E, 106, 044407 (2022). (DOI: 10.1103/PhysRevE.106.044407) (abstract)

Ultralow Friction and High Robustness of Monolayer Ionic Liquids, YM Lu and YL Wang and F Huo and W Chen and M Ma and WL Ding and HY He and SJ Zhang, ACS NANO (2022). (DOI: 10.1021/acsnano.2c05779) (abstract)

Cluster expansions of multicomponent ionic materials: Formalism and methodology, L Barroso-Luque and PC Zhong and JH Yang and FY Xie and TA Chen and B Ouyang and G Ceder, PHYSICAL REVIEW B, 106, 144202 (2022). (DOI: 10.1103/PhysRevB.106.144202) (abstract)

Ultrafast nano generation of acoustic waves in water via a single carbon nanotube, M Diego and M Gandolfi and A Casto and FM Bellussi and F Vialla and A Crut and S Roddaro and M Fasano and F Vallee and N Del Fatti and P Maioli and F Banfi, PHOTOACOUSTICS, 28, 100407 (2022). (DOI: 10.1016/j.pacs.2022.100407) (abstract)

Molecular dynamics study on friction of the iron-aluminum alloy, XM Li and RZ Zhang and ZB Liu and YF Pu, MATERIALS TODAY COMMUNICATIONS, 33, 104402 (2022). (DOI: 10.1016/j.mtcomm.2022.104402) (abstract)

Thermal stability and melting mechanism of diamond nanothreads: Insight from molecular dynamics simulation, M Eidani and H Akbarzadeh and E Mehrjouei and M Abbaspour and S Salemi and H Yaghoubi, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 655, 130248 (2022). (DOI: 10.1016/j.colsurfa.2022.130248) (abstract)

Computing dissipative particle dynamics interactions to render molecular structure and temperature-dependent properties of simple liquids, H Camoglu and T Urbic and G de With and G Kacar, JOURNAL OF MOLECULAR LIQUIDS, 367, 120539 (2022). (DOI: 10.1016/j.molliq.2022.120539) (abstract)

Exploring the influence of percolation on vacancy-mediated diffusion in CoCrNi multi-principal element alloys, BA Xu and SH Ma and YX Xiong and J Zhang and SS Huang and JJ Kai and SJ Zhao, MATERIALS & DESIGN, 223, 111238 (2022). (DOI: 10.1016/j.matdes.2022.111238) (abstract)

Measurement and Simulation of Mechanical and Optical Properties of Sputtered Amorphous SiC Coatings, G Favaro and M Bazzan and A Amato and F Arciprete and E Cesarini and AJ Corso and F De Matteis and TH Dao and M Granata and C Honrado-Benitez and N Gutierrez-Luna and JI Larruquert and G Lorenzin and D Lumaca and G Maggioni and M Magnozzi and MG Pelizzo and E Placidi and P Prosposito and F Puosi, PHYSICAL REVIEW APPLIED, 18, 044030 (2022). (DOI: 10.1103/PhysRevApplied.18.044030) (abstract)

Phase Behavior and Morphology of Blends Containing Associating Polymers: Insights from Liquid-State Theory and Molecular Simulations, A Kulshreshtha and A Jayaraman, MACROMOLECULES, 55, 9297-9311 (2022). (DOI: 10.1021/acs.macromol.2c01139) (abstract)

Effect of the N-Alkyl Side Chain on the Amide-Water Interactions, EO Nachaki and FM Leonik and DG Kuroda, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 8290-8299 (2022). (DOI: 10.1021/acs.jpcb.2c04988) (abstract)

Machine Learning-Guided Discovery of Ternary Compounds Containing La, P, and Group 14 Elements, HJ Sun and C Zhang and WY Xia and L Tang and RH Wang and G Akopov and NW Hewage and KM Ho and K Kovnir and CZ Wang, INORGANIC CHEMISTRY, 61, 16699-16706 (2022). (DOI: 10.1021/acs.inorgchem.2c02431) (abstract)

Self-Assembly of a Graphene Oxide Liquid Crystal for Water Treatment, XL Lu and JC Shao and HZ Chi and W Zhang and HY Qin, ACS APPLIED MATERIALS & INTERFACES, 14, 47549-47559 (2022). (DOI: 10.1021/acsami.2c11290) (abstract)

Computational study of effect of radiation induced crosslinking on the properties of flattened carbon nanotubes, PS Gaikwad and M Kowalik and A van Duin and GM Odegard, RSC ADVANCES, 12, 28945-28953 (2022). (DOI: 10.1039/d2ra05550c) (abstract)

Ionic Dynamics of the Charge Carrier in Layered Solid Materials for Mg Rechargeable Batteries, CH Wang and T Mueller and RS Assary, CHEMISTRY OF MATERIALS, 34, 8769-8776 (2022). (DOI: 10.1021/acs.chemmater.2c019548769Chem) (abstract)

Molecular Dynamics Simulations on the Flow Behavior of 5CB Liquid Crystal Sandwiched Between Iron Walls, H Chen and QL Sun and GC Xiao and ZQ Chen and MD Yi and JJ Zhang and CH Xu, ADVANCED THEORY AND SIMULATIONS, 5 (2022). (DOI: 10.1002/adts.202200346) (abstract)

Direct strain correlations at the single-atom level in three- dimensional core-shell interface structures, H Jo and DH Wi and T Lee and Y Kwon and C Jeong and J Lee and H Baik and AJ Pattison and W Theis and C Ophus and P Ercius and YL Lee and S Ryu and SW Han and Y Yang, NATURE COMMUNICATIONS, 13, 5957 (2022). (DOI: 10.1038/s41467-022-33236-6) (abstract)

Accurate Modeling of Bromide and Iodide Hydration with Data- Driven Many-Body Potentials, A Caruso and XY Zhu and JL Fulton and F Paesani, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 8266-8278 (2022). (DOI: 10.1021/acs.jpcb.2c04698) (abstract)

Optimal experiment design for element specific atom counting using multiple annular dark field scanning transmission electron microscopy detectors, DG Senturk and A De Backer and T Friedrich and S Van Aert, ULTRAMICROSCOPY, 242, 113626 (2022). (DOI: 10.1016/j.ultramic.2022.113626) (abstract)

Low-energy moire phonons in twisted bilayer van der Waals heterostructures, JZ Lu and ZY Zhu and M Angeli and DT Larson and E Kaxiras, PHYSICAL REVIEW B, 106, 144305 (2022). (DOI: 10.1103/PhysRevB.106.144305) (abstract)

Influences of grain size, temperature, and strain rate on mechanical properties of Al0.3CoCrFeNi high-entropy alloys, TN Vu and VT Pham and TH Fang, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 858, 144158 (2022). (DOI: 10.1016/j.msea.2022.144158) (abstract)

Enhanced vapor sorption in block and random copolymer brushes, I Glisic and GCR van Eck and LA Smook and S de Beer, SOFT MATTER, 18, 8398-8405 (2022). (DOI: 10.1039/d2sm00868h) (abstract)

SEI formation mechanisms and Li plus dissolution in lithium metal anodes: Impact of the electrolyte composition and the electrolyte-to- anode ratio, SP Beltran and PB Balbuena, JOURNAL OF POWER SOURCES, 551, 232203 (2022). (DOI: 10.1016/j.jpowsour.2022.232203) (abstract)

Revealing the influence of porosity and temperature on transport properties of nanobubble solution with molecular dynamics simulations, SN Hong and JH Ri and SY Mun and CJ Yu, JOURNAL OF MOLECULAR LIQUIDS, 367, 120518 (2022). (DOI: 10.1016/j.molliq.2022.120518) (abstract)

Adsorption of ammonium ions onto the external surface of smectite: Effects of layer charge, concentration, anion and comparison with interlayer adsorption, CL Peng and GS Wang and X Zhu and L Qin and XS Shao, APPLIED CLAY SCIENCE, 230, 106716 (2022). (DOI: 10.1016/j.clay.2022.106716) (abstract)

Multiscale rheology model for entangled Nylon 6 melts, HY Liang and K Yoshimoto and M Kitabata and U Yamamoto and JJ de Pablo, JOURNAL OF POLYMER SCIENCE, 60, 3071-3084 (2022). (DOI: 10.1002/pol.20220434) (abstract)

Atomistic characterization of the SiO2 high-density liquid/low-density liquid interface, X Zhang and BB Laird and HT Liang and WL Lu and ZY Yu and XM Ma and Y Cheng and Y Yang, JOURNAL OF CHEMICAL PHYSICS, 157, 134703 (2022). (DOI: 10.1063/5.0107674) (abstract)

Molecular dynamics simulation of spallation of metallic glasses under ultra-high strain rates, JC Rong and PZ Zhu and YM Xu, MATERIALS TODAY COMMUNICATIONS, 33, 104597 (2022). (DOI: 10.1016/j.mtcomm.2022.104597) (abstract)

Consistent and Transferable Force Fields for Statistical Copolymer Systems at the Mesoscale, RLN Mbitou and F Goujon and A Dequidt and B Latour and J Tchoufag and R Blaak and N Martzel and C Emeriau-Viard and J Devemy and S Garruchet and E Munch and P Hauret and P Malfreyt, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022). (DOI: 10.1021/acs.jctc.2c00945) (abstract)

Molecular dynamics study of sucrose aqueous solutions: From solution structure to transport coefficients, VI Deshchenya and ND Kondratyuk and AV Lankin and GE Norman, JOURNAL OF MOLECULAR LIQUIDS, 367, 120456 (2022). (DOI: 10.1016/j.molliq.2022.120456) (abstract)

Molecular dynamics simulations to understand the mechanical behavior of functional gradient nano-gyroid structures, R Dai and DW Li and WH Liao and HF Sun and YL Tang and Q Nian, JOURNAL OF APPLIED PHYSICS, 132, 135109 (2022). (DOI: 10.1063/5.0102297) (abstract)

Ni-Doped Ti3CNTx-Coated Nanoporous Covalent Organic Frameworks to Accelerate Hydrogen Diffusion for Enhanced Hydrogen Evolution, H Zong and SJ Gong and K Yu and ZQ Zhu, ACS APPLIED NANO MATERIALS, 5, 15042-15052 (2022). (DOI: 10.1021/acsanm.2c03218) (abstract)

Origin of the herringbone reconstruction of Au(111) surface at the atomic scale, P Li and F Ding, SCIENCE ADVANCES, 8, eabq2900 (2022). (DOI: 10.1126/sciadv.abq2900) (abstract)

Hybridization and deconfinement in colloidal quantum dot molecules, L Verbitsky and D Jasrasaria and U Banin and E Rabani, JOURNAL OF CHEMICAL PHYSICS, 157, 134502 (2022). (DOI: 10.1063/5.0112443) (abstract)

Tailoring small-scale plasticity of nanotwined-copper micropillars via microstructures, SH Yan and Z Zhong and QH Qin, JOURNAL OF APPLIED PHYSICS, 132, 135102 (2022). (DOI: 10.1063/5.0107552) (abstract)

Computing contact angles for oil-water-rock systems via thermodynamic integration, R Patel and RKR Addula and M Shaik and SN Punnathanam, JOURNAL OF CHEMICAL PHYSICS, 157, 134705 (2022). (DOI: 10.1063/5.0101013) (abstract)

Alternating one-phase and two-phase crystallization mechanisms in octahedral patchy colloids, A Garaizar and T Higginbotham and I Sanchez-Burgos and AR Tejedor and E Sanz and JR Espinosa, JOURNAL OF CHEMICAL PHYSICS, 157, 134501 (2022). (DOI: 10.1063/5.0101529) (abstract)

Non-Stoichiometric NiFeMo Solid Solutions; Tuning the Hydrogen Adsorption Energy via Molybdenum Incorporation, M Rafei and XY Wu and AP Garcia and VM la Hera and T Wagberg and E Gracia-Espino, ADVANCED MATERIALS INTERFACES, 9 (2022). (DOI: 10.1002/admi.202201214) (abstract)

Preparation of WS2 with Varying Thickness and Its Enhanced Anti-wear Property in Resin-Based Carbon Composites, GM Ren and CJ Tu and YL Liu and P Gong and HY Yang and YX Chen and YX Xu and JY Tian, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE (2022). (DOI: 10.1007/s11665-022-07372-5) (abstract)

Molecular dynamics simulations of LiCl ion pairs in high temperature aqueous solutions by deep learning potential, W Zhang and L Zhou and B Yang and TG Yan, JOURNAL OF MOLECULAR LIQUIDS, 367, 120500 (2022). (DOI: 10.1016/j.molliq.2022.120500) (abstract)

Thermophysical property prediction of biodiesel mixtures at extreme conditions using molecular dynamics simulation, C Chen and D Mira and ZH Xing and X Jiang, JOURNAL OF MOLECULAR LIQUIDS, 367, 120423 (2022). (DOI: 10.1016/j.molliq.2022.120423) (abstract)

Microstructures of hydrophobic ionic liquids via tuning water networks: Theoretical and experimental investigations, Y Wu and XH Tao and Y Shi and FX He and X Liu and XX Ma, JOURNAL OF MOLECULAR LIQUIDS, 367, 120483 (2022). (DOI: 10.1016/j.molliq.2022.120483) (abstract)

Mechanism Analysis of Heavy Oil Viscosity Reduction by Ultrasound and Viscosity Reducers Based on Molecular Dynamics Simulation, SQ Zhang and Q Li and QT Xie and HW Zhu and WW Xu and ZZ Liu, ACS OMEGA, 7, 36137-36149 (2022). (DOI: 10.1021/acsomega.2c02198) (abstract)

Effects of interlayer bias voltage on the mechanical properties of tetrahedral amorphous carbon films, KL Wang and H Zhou and KF Zhang and BH Gui and XG Feng and SZ Cao and YS Zhang and BW Teng, VACUUM, 206, 111555 (2022). (DOI: 10.1016/j.vacuum.2022.111555) (abstract)

Phonon Transport in GaAs and InAs Twinning Superlattices, K Lopez- Guell and N Forrer and X Cartoixa and I Zardo and R Rurali, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 16851-16858 (2022). (DOI: 10.1021/acs.jpcc.2c0485916851) (abstract)

Freezing in two-length-scale systems: complexity, universality and prediction, RE Ryltsev and NM Chtchelkatchev, JOURNAL OF PHYSICS- CONDENSED MATTER, 34, 404002 (2022). (DOI: 10.1088/1361-648X/ac838c) (abstract)

Surrogate molecular dynamics simulation model for dielectric constants with ensemble neural networks, T Gao and CJ Shock and MJ Stevens and AL Frischknecht and I Nakamura, MRS COMMUNICATIONS, 12, 966-974 (2022). (DOI: 10.1557/s43579-022-00283-5) (abstract)

Molecular Dynamics Study on the Demulsification Mechanism of Water-In- Oil Emulsion with SDS Surfactant under a DC Electric Field, SY Li and SD Yuan and YW Zhang and HY Guo and S Liu and DS Wang and YD Wang, LANGMUIR, 38, 12717-12730 (2022). (DOI: 10.1021/acs.langmuir.2c02364) (abstract)

Revealing the thermal decomposition mechanism of RDX crystals by a neural network potential, QZ Chu and XY Chang and K Ma and XL Fu and DP Chen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 25885-25894 (2022). (DOI: 10.1039/d2cp03511a) (abstract)

Thermal conductivity of Al2O3 irradiated with swift heavy ions, RA Rymzhanov and A Akzhunussov and AE Volkov and AD Ibrayeva and VA Skuratov, NUCLEAR MATERIALS AND ENERGY, 33, 101267 (2022). (DOI: 10.1016/j.nme.2022.101267) (abstract)

Defining the pressures of a fluid in a nanoporous, heterogeneous medium, O Galteland and MT Rauter and KK Varughese and D Bedeaux and S Kjelstrup, FRONTIERS IN PHYSICS, 10, 866577 (2022). (DOI: 10.3389/fphy.2022.866577) (abstract)

Molecular dynamics simulation on surface modification of quantum scaled CuO nano-clusters to support their experimental studies, A Loya and JL Stair and F Uddin and GG Ren, SCIENTIFIC REPORTS, 12, 16657 (2022). (DOI: 10.1038/s41598-022-16751-w) (abstract)

Phase diagram prediction and high pressure melting characteristics of GaN, ZS Lei and XW Sun and ZJ Liu and T Song and JH Tian, ACTA PHYSICA SINICA, 71, 198102 (2022). (DOI: 10.7498/aps.71.20220510) (abstract)

Mechanical performance analysis of nanocrystalline CoNiCrFeMn high entropy alloy: atomic simulation method, JJ Chen and XL Qiu and K Li and D Zhou and JJ Yuan, ACTA PHYSICA SINICA, 71, 199601 (2022). (DOI: 10.7498/aps.71.20220733) (abstract)

The interfacial thermal conductance spectrum in nonequilibrium molecular dynamics simulations considering anharmonicity, asymmetry and quantum effects, YX Xu and LN Yang and YG Zhou, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 24503-24513 (2022). (DOI: 10.1039/d2cp03081k) (abstract)

Antibonding induced anharmonicity leading to ultralow lattice thermal conductivity and extraordinary thermoelectric performance in CsK2X (X = Sb, Bi), KP Yuan and XL Zhang and Z Chang and DW Tang and M Hu, JOURNAL OF MATERIALS CHEMISTRY C, 10, 15822-15832 (2022). (DOI: 10.1039/d2tc03356a) (abstract)

M-Chem: a modular software package for molecular simulation that spans scientific domains, J Witek and JP Heindel and XY Guan and I Leven and HX Hao and P Naullage and A LaCour and S Sami and MFSJ Menger and DV Cofer-Shabica and E Berquist and S Faraji and E Epifanovsky and T Head- Gordon, MOLECULAR PHYSICS (2022). (DOI: 10.1080/00268976.2022.2129500) (abstract)

Quantifying the dynamic spreading of a molten sand droplet using multiphase mesoscopic simulations, RB Koneru and A Flatau and Z Li and L Bravo and M Murugan and A Ghoshal and GE Karniadakis, PHYSICAL REVIEW FLUIDS, 7, 103602 (2022). (DOI: 10.1103/PhysRevFluids.7.103602) (abstract)

Mobility of Dissolved Gases in Smectites under Saturated Conditions: Effects of Pore Size, Gas Types, Temperature, and Surface Interaction, JP Owusu and K Karalis and NI Prasianakis and SV Churakov, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 17441-17455 (2022). (DOI: 10.1021/acs.jpcc.2c05678) (abstract)

Modeling the Solvation and Acidity of Carboxylic Acids Using an Ab Initio Neural Network Potential, A Selloni and AS Raman, JOURNAL OF PHYSICAL CHEMISTRY A, 126, 7283-7290 (2022). (DOI: 10.1021/acs.jpca.2c06252) (abstract)

Tuning thermal and electrical properties of MXenes via dehydration, LT Yu and DZ Huang and XZ Wang and W Yu and YA Yue, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 25969-25978 (2022). (DOI: 10.1039/d2cp03619c) (abstract)

Shock melting of lamellae-forming block copolymers, L Ortellado and DA Vega and LR Gomez, PHYSICAL REVIEW E, 106, 044502 (2022). (DOI: 10.1103/PhysRevE.106.044502) (abstract)

Number-resolved detection of dark ions in Coulomb crystals, F Schmid and J Weitenberg and J Moreno and TW Haensch and T Udem and A Ozawa, PHYSICAL REVIEW A, 106, L041101 (2022). (DOI: 10.1103/PhysRevA.106.L041101) (abstract)

Atomistic Simulations of the Elastic Compression of Platinum Nanoparticles, IMP Espinosa and TDB Jacobs and A Martini, NANOSCALE RESEARCH LETTERS, 17, 96 (2022). (DOI: 10.1186/s11671-022-03734-z) (abstract)

Experiments-Guided Modeling of MCM-41: Impact of Pore Symmetry on Gas Adsorption, P Carta and C Cara and C Cannas and MA Scorciapino, ADVANCED MATERIALS INTERFACES, 9 (2022). (DOI: 10.1002/admi.202201591) (abstract)

Magnesium Doping Enhances Thermal Conductivity of Polymerized Fullerene Crystals, CJ Dionne and A Giri, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 17406-17414 (2022). (DOI: 10.1021/acs.jpcc.2c05503) (abstract)

Modeling Oxygen Tricluster Formation in Calcium Aluminosilicate Supercooled Liquids and Glasses, SR Astle and RS Welch and CJ Wilkinson and ML Bodker and KA Kirchner and MM Smedskjaer and JC Mauro, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 8039-8047 (2022). (DOI: 10.1021/acs.jpcb.2c03949) (abstract)

Limiting velocities and transonic dislocations in Mg, K Dang and DN Blaschke and S Fensin and DJ Luscher, COMPUTATIONAL MATERIALS SCIENCE, 215, 111786 (2022). (DOI: 10.1016/j.commatsci.2022.111786) (abstract)

Interlayer coupling-induced controllable negative differential thermal resistance in graphene/h-BN van der Waals heterostructure, XK Chen and JL Tan and M Pang and ZX Xie and WX Zhou and J Liu, APPLIED PHYSICS LETTERS, 121, 142203 (2022). (DOI: 10.1063/5.0103901) (abstract)

Corrugation-driven symmetry breaking in magic-angle twisted bilayer graphene, T Rakib and P Pochet and E Ertekin and HT Johnson, COMMUNICATIONS PHYSICS, 5, 242 (2022). (DOI: 10.1038/s42005-022-01013-y) (abstract)

Temperature and vibration-assisted effects in nanoimprint gold: An atomistic study, V Nguyen and TH Fang, MATERIALS CHEMISTRY AND PHYSICS, 292, 126832 (2022). (DOI: 10.1016/j.matchemphys.2022.126832) (abstract)

Revealing the synergistic effect of invisible helium clusters in helium irradiation hardening in tungsten, QY Ren and YH Li and N Gao and WZ Han and YZ Niu and HX Xie and Y Zhang and F Gao and GH Lu and HB Zhou, SCRIPTA MATERIALIA, 219, 114850 (2022). (DOI: 10.1016/j.scriptamat.2022.114850) (abstract)

Enhancing thermal transport in multilayer structures: A molecular dynamics study on Lennard-Jones solids, CQ Yu and YL Ouyang and J Chen, FRONTIERS OF PHYSICS, 17, 53507 (2022). (DOI: 10.1007/s11467-022-1170-5) (abstract)

Effect of sorption-induced deformation on methane flow in kerogen slit pores, J Wu and PY Huang and F Maggi and LM Shen, FUEL, 325, 124886 (2022). (DOI: 10.1016/j.fuel.2022.124886) (abstract)

Diffusion of fluids confined in carbonate minerals: A molecular dynamics simulation study for carbon dioxide and methane-ethane mixture within calcite, MBM Spera and FN Braga and RAC Bartolomeu and IG Economou and LFM Franco, FUEL, 325, 124800 (2022). (DOI: 10.1016/j.fuel.2022.124800) (abstract)

CellListMap.jl: Efficient and customizable cell list implementation for calculation of pairwise particle properties within a cutoff, L Martinez, COMPUTER PHYSICS COMMUNICATIONS, 279, 108452 (2022). (DOI: 10.1016/j.cpc.2022.108452) (abstract)

Effect of biofriendly amino acids on methane hydrate decomposition: Insights from molecular dynamics simulations, JW Zhu and X Li and ZL Liu and XL Sun and L Zhao and YY Shi and GG Zhou and ZH Rui and GW Lu, FUEL, 325, 124919 (2022). (DOI: 10.1016/j.fuel.2022.124919) (abstract)

Molecular dynamics modeling of hydraulic conductivity of soil considering variable viscosity and adsorbed water, SQ Zhang and HF Pei and M Plotze and HC Ying, APPLIED CLAY SCIENCE, 228, 106598 (2022). (DOI: 10.1016/j.clay.2022.106598) (abstract)

Effect of water content and structural anisotropy on tensile mechanical properties of montmorillonite using molecular dynamics, PC Wei and YY Zheng and Y Xiong and SB Zhou and K Al-Zaoari and A Zaoui, APPLIED CLAY SCIENCE, 228, 106622 (2022). (DOI: 10.1016/j.clay.2022.106622) (abstract)

Machine learning potentials of kaolinite based on the potential energy surfaces of GGA and meta-GGA density functional theory, K Kobayashi and A Yamaguchi and M Okumura, APPLIED CLAY SCIENCE, 228, 106596 (2022). (DOI: 10.1016/j.clay.2022.106596) (abstract)

Atomic level simulations of the phase stability and stacking fault energy of FeCoCrMnSi high entropy alloy, R Salloom and MI Baskes and SG Srinivasan, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 075002 (2022). (DOI: 10.1088/1361-651X/ac860d) (abstract)

Electronic structure of lattice relaxed alternating twist tNG- multilayer graphene: from few layers to bulk AT-graphite, N Leconte and Y Park and J An and A Samudrala and J Jung, 2D MATERIALS, 9, 044002 (2022). (DOI: 10.1088/2053-1583/ac8a00) (abstract)

Molecular dynamics simulation and thermodynamics calculation on surface segregation in Ni-Cu nano-films under stress, SY Lian and JY Wang and HC Swart and JJ Terblans, PHYSICA SCRIPTA, 97, 105702 (2022). (DOI: 10.1088/1402-4896/ac8b43) (abstract)

Correlation between cyclic topology and shape memory properties of an amine-based thermoset shape memory polymer: a coarse-grained molecular dynamics study, P Nourian and CD Wick and GQ Li and AJ Peters, SMART MATERIALS AND STRUCTURES, 31, 105014 (2022). (DOI: 10.1088/1361-665X/ac8bb5) (abstract)

Thermal rectification in ultra-narrow hydrogen functionalized graphene: a non-equilibrium molecular dynamics study, M Sharifi and E Heidaryan, JOURNAL OF MOLECULAR MODELING, 28, 298 (2022). (DOI: 10.1007/s00894-022-05306-5) (abstract)

Drilling accurate nanopores for biosensors by energetic multi-wall carbon nanotubes: a molecular dynamics investigation, CS Li and ZL Wang and L Ma, JOURNAL OF MOLECULAR MODELING, 28, 304 (2022). (DOI: 10.1007/s00894-022-05276-8) (abstract)

Evaluation of the mechanical properties and interfacial thermal resistance of hybrid BC6N-BC2N, AE Senturk, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 867 (2022). (DOI: 10.1007/s00339-022-06014-w) (abstract)

Nanoindentation characteristics of nanocrystalline B2 CuZr shape memory alloy via large-scale atomistic simulation, YH Zhang and JF Xu and YQ Hu and JJ Li and SH Ding and R Xia, JOURNAL OF MOLECULAR MODELING, 28, 317 (2022). (DOI: 10.1007/s00894-022-05320-7) (abstract)

Investigation of the deformation behavior and mechanical characteristics of polycrystalline chromium-nickel alloys using molecular dynamics, TX Bui and TH Fang and CI Lee, JOURNAL OF MOLECULAR MODELING, 28, 328 (2022). (DOI: 10.1007/s00894-022-05321-6) (abstract)

Role of planar faults in martensite formation in nano-polycrystalline iron by molecular dynamics simulation, S Karewar and J Hidalgo and J Sietsma and MJ Santofimia, JOURNAL OF MATERIALS SCIENCE, 57, 17678-17699 (2022). (DOI: 10.1007/s10853-022-07668-w) (abstract)

Liquid viscosity oriented parameterization of the Mie potential for reliable predictions of normal alkanes and alkylbenzenes, DJ Carlson and NF Giles and WV Wilding and TA IV Knotts, FLUID PHASE EQUILIBRIA, 561, 113522 (2022). (DOI: 10.1016/j.fluid.2022.113522) (abstract)

Modeling Solution Drying by Moving a Liquid-Vapor Interface: Method and Applications, YF Tang and JE McLaughlan and GS Grest and SF Cheng, POLYMERS, 14, 3996 (2022). (DOI: 10.3390/polym14193996) (abstract)

Atomic simulations of nanoscale friction behavior in polycrystalline alloy 690, AL Zhou and ZW Bai and HY Hou and YL Han and JN Mei, MATERIALS RESEARCH EXPRESS, 9, 106512 (2022). (DOI: 10.1088/2053-1591/ac95fb) (abstract)

Structural and Electronic Effects at the Interface between Transition Metal Dichalcogenide Monolayers (MoS2, WSe2, and Their Lateral Heterojunctions) and Liquid Water, Z Cao and M Harb and SM Kozlov and L Cavallo, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 23, 11926 (2022). (DOI: 10.3390/ijms231911926) (abstract)

Effects of Atomic Ratio on the Mechanical Properties of Amorphous Silicon Carbon Nitride, CY Ji and XT Cai and Z Zhou and B Gao and S Liu, MATERIALS, 15, 6865 (2022). (DOI: 10.3390/ma15196865) (abstract)

Influence of Associated Cations on the Transport and Adsorption of Chloride Ions in the Nano-channel of Calcium Aluminosilicate Hydrate Gel: A Molecular Dynamics Study, J Yang and GZ Zhang and QJ Ding and AG Wang and DS Hou, JOURNAL OF WUHAN UNIVERSITY OF TECHNOLOGY-MATERIALS SCIENCE EDITION, 37, 963-976 (2022). (DOI: 10.1007/s11595-022-2619-7) (abstract)

Molecular dynamics simulations of TC4 titanium alloy with mechanical property calculations after various heat treatments, K Ma and SZ Ren and HY Sun and X Ma, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 25367-25372 (2022). (DOI: 10.1039/d2cp03739d) (abstract)

Tensile and Viscoelastic Behavior in Nacre-Inspired Nanocomposites: A Coarse-Grained Molecular Dynamics Study, PP Singh and R Ranganathan, NANOMATERIALS, 12, 3333 (2022). (DOI: 10.3390/nano12193333) (abstract)

Collective diffusion in a two-dimensional liquid composed of Janus particles, T Huang and CH Zeng and Y Chen, COMMUNICATIONS IN THEORETICAL PHYSICS, 74, 105602 (2022). (DOI: 10.1088/1572-9494/ac8f3f) (abstract)

Structure and Surface Relaxation of CeO2 Nanoparticles Unveiled by Combining Real and Reciprocal Space Total Scattering Analysis, M Scavini and F Bertolotti and J Mlloja and F Umbri and A Bosc and S Cappelli and S Checchia and C Oliva and P Fumagalli and D Ceresoli and M Longhi and A Guagliardi and M Coduri, NANOMATERIALS, 12, 3385 (2022). (DOI: 10.3390/nano12193385) (abstract)

Electrolyte adsorption in graphene and hexagonal boron nitride nanochannels, N Anousheh and A Shamloo and S Jalili and JA Tuszynski, JOURNAL OF MOLECULAR LIQUIDS, 367, 120474 (2022). (DOI: 10.1016/j.molliq.2022.120474) (abstract)

Investigating the strength of Ti/TiB interfaces at multiple scales using density functional theory, molecular dynamics, and cohesive zone modeling, S Attarian and SP Xiao, CERAMICS INTERNATIONAL, 48, 33185-33199 (2022). (DOI: 10.1016/j.ceramint.2022.07.259) (abstract)

Stability and formation process of hydrogen-bonded organic porous thin films: A molecular dynamics study, K Matsui and H Watanabe and TK Shimizu, AIP ADVANCES, 12, 105109 (2022). (DOI: 10.1063/5.0106036) (abstract)

The role of mechanical loading in bcc-hcp phase transition: tension- compression asymmetry and twin formation, AH Zahiri and E Vitral and J Ombogo and M Lotfpour and L Cao, ACTA MATERIALIA, 241, 118377 (2022). (DOI: 10.1016/j.actamat.2022.118377) (abstract)

Mechanical properties of phenine nanotubes, B Faria and N Silvestre, EXTREME MECHANICS LETTERS, 56, 101893 (2022). (DOI: 10.1016/j.eml.2022.101893) (abstract)

Equation of state of tungsten-doped carbon based on QEOS model for laser fusion, P Wang and Q Ye and XX Duan and WM Yang and C Zhang and H Zhang and L Sun and H Liu and F Wang and ZB Wang, AIP ADVANCES, 12, 105204 (2022). (DOI: 10.1063/5.0113464) (abstract)

Effect of surface modifier and solvent on the affinity between the surface-modified solid and organic solvent: A molecular dynamics study, T Saito and R Takebayashi and M Kubo and T Tsukada and E Shoji and G Kikugawa and D Surblys, AIP ADVANCES, 12, 105206 (2022). (DOI: 10.1063/5.0119681) (abstract)

Composition Engineering on the Local Structure and Viscosity of the CaO-SiO2-Al2O3-P2O5-FeO Slag by Machine Learning Methods, ZY Lyu and C Gu and ZY Lyu and YP Bao, CRYSTALS, 12, 1338 (2022). (DOI: 10.3390/cryst12101338) (abstract)

Electronic, Optical, Mechanical and Li-Ion Storage Properties of Novel Benzotrithiophene-Based Graphdiyne Monolayers Explored by First Principles and Machine Learning, B Mortazavi and F Shojaei and M Shahrokhi and T Rabczuk and AV Shapeev and XY Zhuang, BATTERIES-BASEL, 8, 194 (2022). (DOI: 10.3390/batteries8100194) (abstract)

Supersonic Motion of Atoms in an Octahedral Channel of fcc Copper, AM Bayazitov and DV Bachurin and YV Bebikhov and EA Korznikova and SV Dmitriev, MATERIALS, 15, 7260 (2022). (DOI: 10.3390/ma15207260) (abstract)

Temperature Rise Inside Shear Bands in a Simple Model Glass, AE Lagogianni and F Varnik, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 23, 12159 (2022). (DOI: 10.3390/ijms232012159) (abstract)

Gas-liquid interface of a Lennard-Jones binary mixture controlled by differential activity: phase transition and interfacial stability, M Elismaili and D Gonzalez-Rodriguez and H Xu, EUROPEAN PHYSICAL JOURNAL E, 45, 86 (2022). (DOI: 10.1140/epje/s10189-022-00241-y) (abstract)

On the Evolution of Nano-Structures at the Al-Cu Interface and the Influence of Annealing Temperature on the Interfacial Strength, XL Wang and G Cheng and Y Zhang and YX Wang and WJ Liao and TA Venkatesh, NANOMATERIALS, 12, 3658 (2022). (DOI: 10.3390/nano12203658) (abstract)

Dynamic Response of Nanoscale He Bubbles in Single Crystal Al during Release from a High-Pressure State, WD Wu and JL Shao, METALS, 12, 1665 (2022). (DOI: 10.3390/met12101665) (abstract)

Prenucleation at the Liquid/Substrate Interface: An Overview, H Men and CM Fang and ZY Fan, METALS, 12, 1704 (2022). (DOI: 10.3390/met12101704) (abstract)

Effect of Layer Orientation and Pore Morphology on Water Transport in Multilayered Porous Graphene, C Park and F Robinson and D Kim, MICROMACHINES, 13, 1786 (2022). (DOI: 10.3390/mi13101786) (abstract)

Heterogeneous Nucleation Mechanisms in Systems with Large Lattice Misfit Demonstrated by the Pb(l)/Cu(s) System, H Men and ZY Fan, METALS, 12, 1583 (2022). (DOI: 10.3390/met12101583) (abstract)

Effect of Grain Boundary Misorientation on Spall Strength in Ta via Shock-Free Simulations with Relatively Few Atoms, J Caulkins and C Fauver and S Adibi and J Wilkerson, METALS, 12, 1586 (2022). (DOI: 10.3390/met12101586) (abstract)

Lattice Thermal Conductivity of MgSiO3 Perovskite and Post-Perovskite under Lower Mantle Conditions Calculated by Deep Potential Molecular Dynamics, FH Yang and QY Zeng and B Chen and DD Kang and S Zhang and JH Wu and XX Yu and JY Dai, CHINESE PHYSICS LETTERS, 39, 116301 (2022). (DOI: 10.1088/0256-307X/39/11/116301) (abstract)

Thermal conductivity of the popgraphene monolayer tailored by strain and defect: A molecular dynamics study, TY Jiang and RY Xiong and TL Huang and MY Li and Y Zhang and HM Zhou, DIAMOND AND RELATED MATERIALS, 130, 109409 (2022). (DOI: 10.1016/j.diamond.2022.109409) (abstract)

Molecular dynamics study on the thermal conductivity of a single polyethylene chain: Strain dependence and potential models' effect, T Ito and H Matsubara and D Surblys and T Ohara, AIP ADVANCES, 12, 105223 (2022). (DOI: 10.1063/5.0095975) (abstract)

Formation of I 1 stacking fault by deformation defect evolution from grain boundaries in Mg, YJ Hu and V Menon and L Qi, JOURNAL OF MAGNESIUM AND ALLOYS, 10, 2717-2729 (2022). (DOI: 10.1016/j.jma.2022.07.0102213-9567) (abstract)

Molecular dynamics modeling of cracks in dry clay sheets at the nanoscale, Z Zhang and XY Song, COMPUTERS AND GEOTECHNICS, 152, 105037 (2022). (DOI: 10.1016/j.compgeo.2022.105037) (abstract)

MateriApps LIVE! and MateriApps Installer: Environment for starting and scaling up materials science simulations, Y Motoyama and K Yoshimi and T Kato and S Todo, SOFTWAREX, 20, 101210 (2022). (DOI: 10.1016/j.softx.2022.101210) (abstract)

Molecular dynamics study on melting point of tungsten nanostructures, JL Wang and J Chai and WQ Dang and XD Pan and XC Li and GN Luo, NUCLEAR MATERIALS AND ENERGY, 33, 101260 (2022). (DOI: 10.1016/j.nme.2022.101260) (abstract)

Fabrication of polydimethylsiloxane-attached solid slippery surface with high underwater transparency towards the antifouling of optical window for marine instruments, WH Wang and JW Li and P Wang and JF Ou and D Zhang, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 623, 832-844 (2022). (DOI: 10.1016/j.jcis.2022.05.122) (abstract)

Efficient water desalination using Bernoulli effect, TZ Wang and L Huang and JX Pei and XJ Hu and HF Jiang, DESALINATION AND WATER TREATMENT, 272, 37-49 (2022). (DOI: 10.5004/dwt.2022.28852) (abstract)

Element Specific Atom Counting at the Atomic Scale by Combining High Angle Annular Dark Field Scanning Transmission Electron Microscopy and Energy Dispersive X-ray Spectroscopy, A De Backer and ZZ Zhang and KHW van den Bos and E Bladt and A Sanchez-Iglesias and LM Liz-Marzan and PD Nellist and S Bals and S Van Aert, SMALL METHODS, 6 (2022). (DOI: 10.1002/smtd.202200875) (abstract)

Vibrational Characteristics of Au-Doped Si Nanowires: A Molecular Dynamics Study with a Modified Embedded Atom Method Potential Developed for Si-H-Au Systems, B Liu and YA Zhang and XF Wang and YJ Li and YJ Yue, JOURNAL OF NANOMATERIALS, 2022, 5790074 (2022). (DOI: 10.1155/2022/5790074) (abstract)

Atomistic Mismatch Defines Energy-Structure Relationships during Oriented Attachment of Nanoparticles, TA Ho and KM Rosso and LJ Criscenti, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13, 9339-9347 (2022). (DOI: 10.1021/acs.jpclett.2c02511) (abstract)

Bulk and Interfacial Properties of the Alkane plus Nitrogen System, MLR Hincapie and AKN Nair and MFAC Ruslan and YF Yang and SY Sun, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 67, 3138-3145 (2022). (DOI: 10.1021/acs.jced.2c00533) (abstract)

Combustion mechanisms of core-shell structured aluminized explosives under oxygen atmosphere: Reactive molecular dynamics simulations, JC Ji and WH Zhu, COMPUTATIONAL MATERIALS SCIENCE, 215, 111822 (2022). (DOI: 10.1016/j.commatsci.2022.111822) (abstract)

Intrinsic thermal conductivities of BC3-C3N superlattice nanoribbons: A molecular dynamics study, AH Mashhadzadeh and O Farzadian and MZ Dehaghani and F Molaei and C Spitas and S Nouranian, MATERIALS TODAY COMMUNICATIONS, 33, 104526 (2022). (DOI: 10.1016/j.mtcomm.2022.104526) (abstract)

Many-Body Correlations are Non-negligible in Both Fragile and Strong Glassformers, CJ Luo and JF Robinson and I Pihlajamaa and VE Debets and CP Royall and LMC Janssen, PHYSICAL REVIEW LETTERS, 129, 145501 (2022). (DOI: 10.1103/PhysRevLett.129.145501) (abstract)

Topologically close-packed structure characteristics of the plastic deformation regions of amorphous Cu64.5Zr35.5, LL Zhou and CJ Wang and L Han and YZ Li and YC Liang and ZA Tian and YF Mo and XL Xie, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 21, 749-760 (2022). (DOI: 10.1016/j.jmrt.2022.09.064) (abstract)

Microstructure Effects on Mechanical Properties of FeNiCrCoCu Nanoporous High-Entropy Alloy with Bicontinuous Characteristics, ZH Su and YH Zhang, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE (2022). (DOI: 10.1007/s11665-022-07467-z) (abstract)

Anomalous slip in body-centred cubic metals, D Caillard and B Bienvenu and E Clouet, NATURE, 609, 936-+ (2022). (DOI: 10.1038/s41586-022-05087-0) (abstract)

Nanoconfined Crystal Growth of Copper-Intercalated Graphene Oxide Interlayers, SH Dong and HQ Wang and HR Wu and J Liu and JH Zhao, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 17344-17352 (2022). (DOI: 10.1021/acs.jpcc.2c04961) (abstract)

Water Adsorption on Mica Surfaces with Hydrophilicity Tuned by Counterion Types (Na, K, and Cs) and Structural Fluorination, A Koishi and SS Lee and P Fenter and A Fernandez-Martinez and IC Bourg, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 16447-16460 (2022). (DOI: 10.1021/acs.jacc.2c04751) (abstract)

Effects of alkali ion dopants on the transport mechanisms and the thermal stabilities of imidazolium-based organic ionic plastic crystals, CB Park and BJ Sung, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 25171-25181 (2022). (DOI: 10.1039/d2cp02689a) (abstract)

Hydrogen bond network connectivity in the electric double layer dominates the kinetic pH effect in hydrogen electrocatalysis on Pt, P Li and YL Jiang and YC Hu and YN Men and YW Liu and WB Cai and SL Chen, NATURE CATALYSIS, 5, 900-911 (2022). (DOI: 10.1038/s41929-022-00846-8) (abstract)

Coalescence-Induced Jumping for Removing the Deposited Heterogeneous Droplets: A Molecular Dynamics Simulation Study, T Li, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 8030-8038 (2022). (DOI: 10.1021/acs.jpcb.2c05570) (abstract)

Molecular Dynamics Simulation on In-Plane Thermal Conductivity of Graphene/Hexagonal Boron Nitride van der Waals Heterostructures, YZ Yang and J Ma and J Yang and YY Zhang, ACS APPLIED MATERIALS & INTERFACES (2022). (DOI: 10.1021/acsami.2c14871) (abstract)

Repression and 3D-restructuring resolves regulatory conflicts in evolutionarily rearranged genomes, AR Ringel and Q Szabo and AM Chiariello and K Chudzik and R Schopflin and P Rothe and AL Mattei and T Zehnder and D Harnett and V Laupert and S Bianco and S Hetzel and J Glaser and MHQ Phan and M Schindler and DM Ibrahim and C Paliou and A Esposito and CA Prada-Medina and SA Haas and P Giere and M Vingron and L Wittler and A Meissner and M Nicodemi and G Cavalli and F Bantignies and S Mundlos and MI Robson, CELL, 185, 3689-+ (2022). (DOI: 10.1016/j.cell.2022.09.006) (abstract)

CHARMM-GUI Implicit Solvent Modeler for Various Generalized Born Models in Different Simulation Programs, KW Wang and JM Lee and H Zhang and D Suh and W Im, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 7354-7364 (2022). (DOI: 10.1021/acs.jpcb.2c05294) (abstract)

Molecular Dynamics Simulation of Solar Wind Implantation in the Permanently Shadowed Regions on the Lunar surface, ZY Huang and K Nomura and LS Morrissey and J Wang, GEOPHYSICAL RESEARCH LETTERS, 49, e2022GL099333 (2022). (DOI: 10.1029/2022GL099333) (abstract)

Dispersion and Diffusion Mechanism of Nanofillers with Different Geometries in Bottlebrush Polymers: Insights from Molecular Dynamics Simulation, JJ Qu and QH Chen and WH Huang and LQ Zhang and J Liu, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 7761-7770 (2022). (DOI: 10.1021/acs.jpcb.2c04389) (abstract)

Nonclassical Nucleation of Zinc Oxide from a Physically Motivated Machine-Learning Approach, J Goniakowski and S Menon and J Lam and G Laurens, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 17456-17469 (2022). (DOI: 10.1021/acs.jpcc.2c06341) (abstract)

Deep learning potential of mean force between polymer grafted nanoparticles, SMB Gautham and TK Patra, SOFT MATTER, 18, 7909-7916 (2022). (DOI: 10.1039/d2sm00945e) (abstract)

The thermodynamics of pressurized methanol: A simple hydrogen-bonded liquid as a touchstone for experiment and computer simulations, YD Fomin and LN Dzhavadov and EN Tsiok and VN Ryzhov and VV Brazhkin, JOURNAL OF CHEMICAL PHYSICS, 157 (2022). (DOI: 10.1063/5.0116083) (abstract)

Computing chemical potentials of solutions from structure factors, BQ Cheng, JOURNAL OF CHEMICAL PHYSICS, 157 (2022). (DOI: 10.1063/5.0107059) (abstract)

Structural, vibrational and transport properties of liquid and amorphous alumina: A molecular dynamics simulation study, XL Zhou and YF Zhou and Y Deng and YM Zhang, FRONTIERS IN MATERIALS, 9, 1005747 (2022). (DOI: 10.3389/fmats.2022.1005747) (abstract)

Effect of atomic types and concentration on the mechanical properties of CoNi-based concentrated solid-solution alloys, C Zhang and XX Wang and S Chen and YW Zhang, JOURNAL OF APPLIED PHYSICS, 132, 125101 (2022). (DOI: 10.1063/5.0102785) (abstract)

Pore formation in MoS2 monolayer under irradiation by swift heavy ions: A molecular dynamics study, A Kolesnikova and V Osipov, JOURNAL OF APPLIED PHYSICS, 132, 124301 (2022). (DOI: 10.1063/5.0108339) (abstract)

Effects of self-irradiation on deuterium retention and reflectivity of molybdenum, fusion plasma-facing material: Combined experimental and modeling study, MY Lavrentiev and A Hollingsworth and J Hess and S Davies and A Wohlers and B Thomas and H Salter and A Baron-Wiechec and I Jepu and Y Zayachuk and N Peng, JOURNAL OF APPLIED PHYSICS, 132, 125902 (2022). (DOI: 10.1063/5.0099051) (abstract)

Atomistic reaction mechanism of CVD grown MoS2 through MoO3 and H2S precursors, A Arafat and MS Islam and N Ferdous and ASMJ Islam and MMH Sarkar and C Stampfl and J Park, SCIENTIFIC REPORTS, 12, 16085 (2022). (DOI: 10.1038/s41598-022-20531-x) (abstract)

Decoupling the Impact of Entanglements and Mobility on the Failure Properties of Ultrathin Polymer Films, RK Bay and TR Zhang and S Shimomura and M Ilton and K Tanaka and RA Riggleman and AJ Crosby, MACROMOLECULES (2022). (DOI: 10.1021/acs.macromol.2c01435) (abstract)

Linker-Templated Structure Tuning of Optical Response in Plasmonic Nanoparticle Gels, M Singh and ZM Sherman and DJ Milliron and TM Truskett, JOURNAL OF PHYSICAL CHEMISTRY C (2022). (DOI: 10.1021/acs.jpcc.2c05353) (abstract)

Predicting hot-electron free energies from ground-state data, C Ben Mahmoud and F Grasselli and M Ceriotti, PHYSICAL REVIEW B, 106, L121116 (2022). (DOI: 10.1103/PhysRevB.106.L121116) (abstract)

Microscopic deformation and failure modes of high-functionality epoxy resins from bond breaking molecular dynamics simulations and experimental investigation, CW Jang and JW Mullinax and JH Kang and FL Palmieri and TB Hudson and JW Lawson, POLYMER ENGINEERING AND SCIENCE, 62, 3952-3963 (2022). (DOI: 10.1002/pen.26157) (abstract)

Fracture strength of Graphene at high temperatures: data driven investigations supported by MD and analytical approaches, SDVSSV Siruvuri and H Verma and B Javvaji and PR Budarapu, INTERNATIONAL JOURNAL OF MECHANICS AND MATERIALS IN DESIGN, 18, 743-767 (2022). (DOI: 10.1007/s10999-022-09612-x) (abstract)

Influence of Defect Thermodynamics on Self-Diffusion in Complex Concentrated Alloys with Chemical Ordering, A Manzoor and YF Zhang, JOM, 74, 4107-4120 (2022). (DOI: 10.1007/s11837-022-05477-9) (abstract)

Role of Short Chain Branching in Crystalline Model Polyethylenes, WS Fall and J Baschnagel and O Lhost and H Meyer, MACROMOLECULES (2022). (DOI: 10.1021/acs.macromol.2c00938) (abstract)

Crystal Prediction via Genetic Algorithms in a Model Chiral System, ND Petsev and A Nikoubashman and F Latinwo and FH Stillinger and PG Debenedetti, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 7771-7780 (2022). (DOI: 10.1021/acs.jpcb.2c04501) (abstract)

A meso-scale model of clay matrix: the role of hydration transitions in geomechanical behavior, F Asadi and HX Zhu and M Vandamme and JN Roux and L Brochard, SOFT MATTER, 18, 7931-7948 (2022). (DOI: 10.1039/d2sm00773h) (abstract)

First-principle study of neutron irradiation induced performance degradation of amorphous porous silica, QY Feng and HX Deng and BY Wang and B Li and X Xiang and L Li and XD Yuan and WG Zheng and HD Yang and S Li and XT Zu, OPTICS EXPRESS, 30, 35807-35816 (2022). (DOI: 10.1364/OE.462862) (abstract)

Accurate predictions of thermoset resin glass transition temperatures from all-atom molecular dynamics simulation, GM Odegard and SU Patil and PS Gaikwad and P Deshpande and AS Krieg and SP Shah and A Reyes and T Dickens and JA King and M Maiaru, SOFT MATTER, 18, 7550-7558 (2022). (DOI: 10.1039/d2sm00851c) (abstract)

Molecular insight into CO2/N-2 separation using a 2D-COF supported ionic liquid membrane, KY Zhang and LX Zhou and ZC Wang and HY Li and YG Yan and J Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 23690-23698 (2022). (DOI: 10.1039/d2cp03044f) (abstract)

A nanodispersion-in-nanograins strategy for ultra-strong, ductile and stable metal nanocomposites, Z Li and Y Zhang and ZB Zhang and YT Cui and Q Guo and P Liu and SB Jin and G Sha and KQ Ding and ZQ Li and TX Fan and HM Urbassek and Q Yu and T Zhu and D Zhang and YM Wang, NATURE COMMUNICATIONS, 13, 5581 (2022). (DOI: 10.1038/s41467-022-33261-5) (abstract)

Mechanical response of polymer/BN composites investigated by molecular dynamics method, G Sachdeva and SU Patil and SS Bamane and PP Deshpande and WA Pisani and GM Odegard and R Pandey, JOURNAL OF MATERIALS RESEARCH, 37, 4533-4543 (2022). (DOI: 10.1557/s43578-022-00725-9) (abstract)

Thermodynamics and Kinetics of the Cathode-Electrolyte Interface in All-Solid-State Li-S Batteries, MLH Chandrappa and J Qi and C Chen and S Banerjee and SP Ong, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2022). (DOI: 10.1021/jacs.2c07482) (abstract)

Passivation of Mid-Gap Electronic States at Calcium Aluminosilicate Glass Surfaces upon Water Exposure: An Ab Initio Study, AC Antony and S Goyal and H Park and J Banerjee and NJ Smith and G Agnello and RG Manley, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 7709-7719 (2022). (DOI: 10.1021/acs.jpcb.2c02550) (abstract)

Polymer-mediated self-assembly, dispersion, and phase separation of Janus nanorods, U Dhumal and U Erigi and M Tripathy, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 23634-23650 (2022). (DOI: 10.1039/d2cp01743a) (abstract)

Atomically engineered interfaces yield extraordinary electrostriction, HW Zhang and N Pryds and DS Park and N Gauquelin and S Santucci and DV Christensen and D Jannis and D Chezganov and DA Rata and AR Insinga and IE Castelli and J Verbeeck and I Lubomirsky and P Muralt and D Damjanovic and V Esposito, NATURE, 609, 695-+ (2022). (DOI: 10.1038/s41586-022-05073-6) (abstract)

Sidong Tu, MX Zhang and T Larison and SD Tu and O Kuksenok and M Stefik, ACS APPLIED POLYMER MATERIALS, 4, 7042-7053 (2022). (DOI: 10.1021/acsapm.2c00968) (abstract)

Surface-Grafted Cellulose in Water: Interfacial Retention and Dynamical Ingress of Moisture, YX Wang and A Kiziltas and P Blanchard and TR Walsh, ACS APPLIED POLYMER MATERIALS, 4, 6985-6993 (2022). (DOI: 10.1021/acsapm.2c00901) (abstract)

Graphene nanopattern as a universal epitaxy platform for single-crystal membrane production and defect reduction, H Kim and S Lee and J Shin and ML Zhu and M Akl and K Lu and NM Han and Y Baek and CS Chang and JM Suh and KS Kim and BI Park and YM Zhang and C Choi and H Shin and H Yu and Y Meng and SI Kim and S Seo and K Lee and HS Kum and JH Lee and JH Ahn and SH Bae and J Hwang and YF Shi and J Kim, NATURE NANOTECHNOLOGY, 17, 1054-+ (2022). (DOI: 10.1038/s41565-022-01200-6) (abstract)

Investigation of formation and breakage mechanism of microweld of typical wire-bonding materials via molecular dynamics simulation, BK Gu and W Wang and SN Shen and ZW Chen and HT Ma, MRS COMMUNICATIONS, 12, 864-872 (2022). (DOI: 10.1557/s43579-022-00259-5) (abstract)

Comparison of water desalination performance of porous graphene and MoS2 nanosheets, ZL Song and YL Niu and J Yang and L Chen and JL Chen, RSC ADVANCES, 12, 27641-27647 (2022). (DOI: 10.1039/d2ra04544c) (abstract)

Understanding the Chemical Shifts of Aqueous Electrolyte Species Adsorbed in Carbon Nanopores, A Sasikumar and JM Griffin and C Merlet, JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2022). (DOI: 10.1021/acs.jpclett.2c02260) (abstract)

Ionic Dynamics of the Charge Carrier in Layered Solid Materials for Mg Rechargeable Batteries, CH Wang and T Mueller and RS Assary, CHEMISTRY OF MATERIALS (2022). (DOI: 10.1021/acs.chemmater.2c01954) (abstract)

Atomistic simulations of mechanical response of a heterogeneous fcc/bcc nanolayered composite, KZ Xu and H Zhai and LH He and Y Ni and P Lu and GF Wang and XP Liu, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 385703 (2022). (DOI: 10.1088/1361-648X/ac8194) (abstract)

Direct transformation of equilateral hexagonal Frank vacancy loops to stacking fault tetrahedra under thermal fluctuation, DH Xu and ZM Wang and TY Chang and JS Saini and WY Chen and MM Li and YY Zhu, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 385702 (2022). (DOI: 10.1088/1361-648X/ac7fd5) (abstract)

Energy polydisperse 2d Lennard-Jones fluid in the presence of flow field, LS Shagolsem, PRAMANA-JOURNAL OF PHYSICS, 96, 182 (2022). (DOI: 10.1007/s12043-022-02435-7) (abstract)

Simultaneous Prediction of Equilibrium, Interfacial, and Transport Properties of CO2-Brine Systems Using Molecular Dynamics Simulation: Applications to CO2 Storage, YH Dehaghani and M Assareh and F Feyzi, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 61, 15390-15406 (2022). (DOI: 10.1021/acs.iecr.2c02249) (abstract)

Derivable genetic programming for two-dimensional colloidal materials, NA Mahynski and B Han and D Markiewitz and VK Shen, JOURNAL OF CHEMICAL PHYSICS, 157, 114112 (2022). (DOI: 10.1063/5.0106131) (abstract)

The dynamics of metal nanoparticles on a supporting interacting substrate, G Mahmud and H Zhang and JF Douglas, JOURNAL OF CHEMICAL PHYSICS, 157, 114505 (2022). (DOI: 10.1063/5.0105208) (abstract)

Deriving force fields with a multiscale approach: From ab initio calculations to molecular-based equations of state, EP Lyra and LFM Franco, JOURNAL OF CHEMICAL PHYSICS, 157, 114107 (2022). (DOI: 10.1063/5.0109350) (abstract)

Correlation between ordering and shear thinning in confined OMCTS liquids, Y Kobayashi and N Arai and K Yasuoka, JOURNAL OF CHEMICAL PHYSICS, 157, 114506 (2022). (DOI: 10.1063/5.0099473) (abstract)

Influence of water contamination on the sputtering of silicon with low- energy argon ions investigated by molecular dynamics simulations, GRN Defoort-Levkov and A Bahm and P Philipp, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 13, 986-1003 (2022). (DOI: 10.3762/bjnano.13.86) (abstract)

MISPR: an open-source package for high-throughput multiscale molecular simulations, R Atwi and M Bliss and M Makeev and NN Rajput, SCIENTIFIC REPORTS, 12, 15760 (2022). (DOI: 10.1038/s41598-022-20009-w) (abstract)

Systematic research on gallium atom-doped neutral small- and medium- sized gas-phase magnesium clusters: A DFT study of GaMgn (n=2-12) clusters, BC Zhu and L Bao and PJ Deng and L Zeng and WB Kang and J Guo, JOURNAL OF CHEMICAL PHYSICS, 157, 114303 (2022). (DOI: 10.1063/5.0093048) (abstract)

Interaction confinement and electronic screening in two-dimensional nanofluidic channels, N Kavokine and P Robin and L Bocquet, JOURNAL OF CHEMICAL PHYSICS, 157, 114703 (2022). (DOI: 10.1063/5.0102002) (abstract)

GPUMD: A package for constructing accurate machine-learned potentials and performing highly efficient atomistic simulations, ZY Fan and YZ Wang and PH Ying and KK Song and JJ Wang and Y Wang and ZZ Zeng and X Ke and E Lindgren and JM Rahm and AJ Gabourie and JH Liu and HK Dong and JY Wu and C Yue and Z Zheng and S Jian and P Erhart and YJ Su and T Ala- Nissila, JOURNAL OF CHEMICAL PHYSICS, 157, 114801 (2022). (DOI: 10.1063/5.0106617) (abstract)

Computation-informed optimization of Ni(PyC)(2) functionalization for noble gas separations, N Gantzler and MB Kim and A Robinson and MW Terban and S Ghose and RE Dinnebier and AH York and D Tiana and CM Simon and PK Thallapally, CELL REPORTS PHYSICAL SCIENCE, 3, 101025 (2022). (DOI: 10.1016/j.xcrp.2022.101025) (abstract)

Photoprotection in metal halide perovskites by ionic defect formation, N Phung and A Mattoni and JA Smith and D Skroblin and H Kobler and L Choubrac and J Breternitz and JZ Li and T Unold and S Schorr and C Gollwitzer and IG Scheblykin and EL Unger and M Saliba and S Meloni and A Abate and A Merdasa, JOULE, 6, 2152-2174 (2022). (DOI: 10.1016/j.joule.2022.06.029) (abstract)

Direct and stable alpha-phase formation via ionic liquid solvation for formamidinium-based perovskite solar cells, LF Chao and YD Xia and XZ Duan and Y Wang and CX Ran and TT Niu and L Gu and DL Li and JF Hu and XY Gao and J Zhang and YH Chen, JOULE, 6, 2203-2217 (2022). (DOI: 10.1016/j.joule.2022.07.008) (abstract)

Impacts of various interfacial nanostructures on spectral phonon thermal boundary conductance, R Xie and J Tiwari and TL Feng, JOURNAL OF APPLIED PHYSICS, 132, 115108 (2022). (DOI: 10.1063/5.0106685) (abstract)

Phonon Transport in GaAs and InAs Twinning Superlattices, K Lopez- Guell and N Forrer and X Cartoixa and I Zardo and R Rurali, JOURNAL OF PHYSICAL CHEMISTRY C (2022). (DOI: 10.1021/acs.jpcc.2c04859) (abstract)

Asphaltene aggregation and deposition in pipeline: Insight from multiscale simulation, J Zhang and Q Wei and BJ Zhu and WD Wang and L Li and YL Su and P Wang and YG Yan and JW Li and Z Li, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 649, 129394 (2022). (DOI: 10.1016/j.colsurfa.2022.129394) (abstract)

Chain Redistribution Stabilizes Coexistence Phases in Block Copolymer Blends, S Bae and KG Yager, ACS NANO (2022). (DOI: 10.1021/acsnano.2c07448) (abstract)

Thermodynamic-Dynamic Interrelations in Glass-Forming Polymer Fluids, XL Xu and JF Douglas and WS Xu, MACROMOLECULES, 55, 8699-8722 (2022). (DOI: 10.1021/acs.macromol.2c01511) (abstract)

Insight into the Structure and Dynamics of Ethanol-Water Binary Mixture Confined in Nanochannel by Mica and Graphene, AK Metya, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c04998) (abstract)

Resonant phonon modes induced by molecular rotations in alpha- pentaerythritol crystals, SM Wang and HZ Fan and Z Zhang and L Sun and JL Chen and N Yang and YG Zhou and B Li and L Dai, JOURNAL OF MATERIALS CHEMISTRY C, 10, 14431-14438 (2022). (DOI: 10.1039/d2tc02878f) (abstract)

Studying the Synergistic Roles of Nanostructures on the Rapid Boiling Process Using Molecular Dynamics Simulation, S Ahmad and CK Cheng and KT Lau and SA Khan and XY Huang and JY Zhao, HEAT TRANSFER ENGINEERING (2022). (DOI: 10.1080/01457632.2022.2127043) (abstract)

Dynamic bonding influenced by the proximity of adatoms to one atom high step edges, W Dednam and S Tewari and EB Lombardi and JJ Palacios and JMV Ruitenbeek and C Sabater, PHYSICAL REVIEW B, 106, 125418 (2022). (DOI: 10.1103/PhysRevB.106.125418) (abstract)

Water Adsorption on Mica Surfaces with Hydrophilicity Tuned by Counterion and and Structural Fluorination, A Koishi and SS Lee and P Fenter and A Fernandez-Martinez and IC Bourg, JOURNAL OF PHYSICAL CHEMISTRY C (2022). (DOI: 10.1021/acs.jpcc.2c04751) (abstract)

Lattice relaxation and substrate effects of graphene moire superlattice, Z Zhen and YL Zhang and SJ Yuan, ACTA PHYSICA SINICA, 71, 187302 (2022). (DOI: 10.7498/aps.71.20220872) (abstract)

CO2/CH4 Separation via Carbon-Based Membrane: The Dynamic Role of Gas- Membrane Interface, SS Wang and ZR Cao and LC Li and NH Wu and LL Huang and SL Zuo and XH Lu, LANGMUIR, 38, 11274-11283 (2022). (DOI: 10.1021/acs.langmuir.2c01333) (abstract)

Study on Chip Formation Mechanism of Single Crystal Copper Using Molecular Dynamics Simulations, P Zhang and XJ Li and JS Zhang and Y Zhang and XG Huang and GG Ye, NANOSCALE RESEARCH LETTERS, 17, 91 (2022). (DOI: 10.1186/s11671-022-03731-2) (abstract)

Three Approaches for Representing the Statistical Uncertainty on Atom- Counting Results in Quantitative ADF STEM, A De Wael and A De Backer and CP Yu and DG Senturk and I Lobato and C Faes and S Van Aert, MICROSCOPY AND MICROANALYSIS (2022). (DOI: 10.1017/S1431927622012284) (abstract)

A unifying mechanism for cation effect modulating C1 and C2 productions from CO2 electroreduction, SJ Shin and H Choi and S Ringe and DH Won and HS Oh and DH Kim and T Lee and DH Nam and H Kim and CH Choi, NATURE COMMUNICATIONS, 13, 5482 (2022). (DOI: 10.1038/s41467-022-33199-8) (abstract)

The importance of long-timescale simulations for driven systems: An example of He bubble growth at a W GB, P Hatton and M Hatton and D Perez and BP Uberuaga, MRS COMMUNICATIONS, 12, 1103-1110 (2022). (DOI: 10.1557/s43579-022-00258-6) (abstract)

Water Uptake in an Anion Exchange Membrane Based on Polyamine: A First- Principles Study, E Tomasino and B Mukherjee and N Ataollahi and P Scardi, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c04115) (abstract)

Ab initio simulation of field evaporation, JYW Qi and C Oberdorfer and W Windl and EA Marquis, PHYSICAL REVIEW MATERIALS, 6, 093602 (2022). (DOI: 10.1103/PhysRevMaterials.6.093602) (abstract)

The diffusion mechanism of water in conductive metal-organic frameworks, ZL Cao and AB Farimani, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 24852-24859 (2022). (DOI: 10.1039/d2cp01840c) (abstract)

Size-dependent ferroic phase transformations in GeSe nanoribbons, Y Yang and HX Zong and XD Ding and J Sun, APPLIED PHYSICS LETTERS, 121, 122903 (2022). (DOI: 10.1063/5.0111375) (abstract)

Self-diffusion in inhomogeneous granular shearing flows, R Artoni and P Richard and M Larcher and JT Jenkins, PHYSICAL REVIEW E, 106, L032901 (2022). (DOI: 10.1103/PhysRevE.106.L032901) (abstract)

Linking atomic structural defects to mesoscale properties in crystalline solids using graph neural networks, ZZ Yang and MJ Buehler, NPJ COMPUTATIONAL MATERIALS, 8, 198 (2022). (DOI: 10.1038/s41524-022-00879-4) (abstract)

Shear thickening in dense suspensions driven by particle interlocking, M Blair and C Ness, JOURNAL OF FLUID MECHANICS, 948, A48 (2022). (DOI: 10.1017/jfm.2022.720) (abstract)

Data-Driven Many-Body Potential Energy Functions for Generic Molecules: Linear Alkanes as a Proof-of-Concept Application, EF Bull-Vulpe and M Riera and SL Bore and F Paesani, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022). (DOI: 10.1021/acs.jctc.2c00645) (abstract)

Tuning Interfacial Concentration Enhancement through Dispersion Interactions to Facilitate Heterogeneous Nucleation, D McKechnie and PA Mulheran and J Sefcik and K Johnston, JOURNAL OF PHYSICAL CHEMISTRY C (2022). (DOI: 10.1021/acs.jpcc.2c04410) (abstract)

Computed Pre-reactive Complex Association Lifetimes Explain Trends in Experimental Reaction Rates for Peroxy Radical Recombinations, CD Daub and R Valiev and VT Salo and I Zakai and RB Gerber and T Kurten, ACS EARTH AND SPACE CHEMISTRY, 6, 2446-2452 (2022). (DOI: 10.1021/acsearthspacechem.2c00159) (abstract)

Uncovering the molecular mechanism for dual effect of ATP on phase separation in FUS solution, CL Ren and Y Shan and PF Zhang and HM Ding and YQ Ma, SCIENCE ADVANCES, 8 (2022). (DOI: 10.1126/sciadv.abo7885) (abstract)

Triglyceride lipolysis triggers liquid crystalline phases in lipid droplets and alters the LD proteome, S Rogers and L Gui and A Kovalenko and V Zoni and M Carpentier and K Ramji and K Ben Mbarek and A Bacle and P Fuchs and P Campomanes and E Reetz and NO Speer and E Reynolds and AR Thiam and S Vanni and D Nicastro and WM Henne, JOURNAL OF CELL BIOLOGY, 221, e202205053 (2022). (DOI: 10.1083/jcb.202205053) (abstract)

Molecular insights into the structure-property relationships of 3D printed polyamide reverse-osmosis membrane for desalination, JL He and JS Yang and JR McCutcheon and Y Li, JOURNAL OF MEMBRANE SCIENCE, 658, 120731 (2022). (DOI: 10.1016/j.memsci.2022.120731) (abstract)

A Combined Machine Learning and High-Energy X-ray Diffraction Approach to Understanding Liquid and Amorphous Metal Oxides, G Sivaraman and G Csanyi and A Vazquez-Mayagoitia and IT Foster and SK Wilke and R Weber and CJ Benmore, JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 91, 091009 (2022). (DOI: 10.7566/JPSJ.91.091009) (abstract)

Atomistic modeling of surface and grain boundary dislocation nucleation in FCC metals, Y Zhang and KQ Ding and S Stangebye and DK Chen and J Kacher and O Pierron and T Zhu, ACTA MATERIALIA, 237, 118155 (2022). (DOI: 10.1016/j.actamat.2020.118155) (abstract)

Ultrastrong nanotwinned titanium alloys through additive manufacturing, YM Zhu and K Zhang and ZC Meng and K Zhang and P Hodgson and N Birbilis and M Weyland and HL Fraser and SCV Lim and HZ Peng and R Yang and H Wang and AJ Huang, NATURE MATERIALS, 21, 1258-+ (2022). (DOI: 10.1038/s41563-022-01359-2) (abstract)

Analysis of Inhibitory Mechanisms of Ammonia Addition on Soot Formation: A Combined ReaxFF MD Simulations and Experimental Study, P Zhang and K Zhang and XB Cheng and Y Liu and H Wu, ENERGY & FUELS (2022). (DOI: 10.1021/acs.energyfuels.2c02206) (abstract)

Accurate pKa Calculations in Proteins with Reactive Molecular Dynamics Provide Physical Insight Into the Electrostatic Origins of Their Values, J Zuchniarz and Y Liu and CH Li and GA Voth, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c04899) (abstract)

Elucidating the Interfacial Bonding Behavior of Over-Molded Hybrid Fiber Reinforced Polymer Composites: Experiment and Multiscale Numerical Simulation, GA Lyngdoh and S Das, ACS APPLIED MATERIALS & INTERFACES (2022). (DOI: 10.1021/acsami.2c09881) (abstract)

In Silico Studies of Active Probe Dynamics in Crowded Media, L Theeyancheri and R Sahoo and P Kumar and R Chakrabarti, ACS OMEGA (2022). (DOI: 10.1021/acsomega.2c04709) (abstract)

Energy loss in low energy nuclear recoils in dark matter detector materials, S Sassi and M Heikinheimo and K Tuominen and A Kuronen and J Byggmaestar and K Nordlund and N Mirabolfathi, PHYSICAL REVIEW D, 106, 063012 (2022). (DOI: 10.1103/PhysRevD.106.063012) (abstract)

Atomistic origin of nano-silver paracrystalline structure: molecular dynamics and x-ray diffraction studies, K Jurkiewicz and M Kaminski and A Brodka and A Burian, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 375401 (2022). (DOI: 10.1088/1361-648X/ac7d84) (abstract)

Effects of pressure on volatilisation of pure Bi nanoparticles and Bi- Fe core-shell nanoparticles during continuous heating: a molecular dynamics study, YJ Wang and FZ Wang and WB Yu and YP Wang and ZY Qi and YX Wang, MOLECULAR PHYSICS, 120 (2022). (DOI: 10.1080/00268976.2022.2121232) (abstract)

Mechanical Behavior of Polymer Nanocomposites via Atomistic Simulations: Conformational Heterogeneity and the Role of Strain Rate, H Reda and A Chazirakis and AJ Power and V Harmandaris, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c04597) (abstract)

Centroid Molecular Dynamics Can Be Greatly Accelerated through Neural Network Learned Centroid Forces Derived from Path Integral Molecular Dynamics, TD Loose and PG Sahrmann and GA Voth, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 5856-5863 (2022). (DOI: 10.1021/acs.jctc.2c00706) (abstract)

Indirect learning and physically guided validation of interatomic potential models, JD Morrow and VL Deringer, JOURNAL OF CHEMICAL PHYSICS, 157, 104105 (2022). (DOI: 10.1063/5.0099929) (abstract)

Renormalization of excitonic properties by polar phonons, Y Park and DT Limmer, JOURNAL OF CHEMICAL PHYSICS, 157, 104116 (2022). (DOI: 10.1063/5.0100738) (abstract)

Theoretical analysis of the elastic free energy contributions to polymer brushes in poor solvent: A refined mean-field theory, CW Li and D Romeis and M Koch and H Merlitz and JU Sommer, JOURNAL OF CHEMICAL PHYSICS, 157, 104902 (2022). (DOI: 10.1063/5.0103351) (abstract)

Molecular simulation of hopping mechanisms of nanoparticles in regular cross-linked polymer networks, BR Zhao and B Li, JOURNAL OF CHEMICAL PHYSICS, 157, 104901 (2022). (DOI: 10.1063/5.0098947) (abstract)

Transport of thin water films: From thermally activated random walks to hydrodynamics, S Gravelle and C Holm and A Schlaich, JOURNAL OF CHEMICAL PHYSICS, 157, 104702 (2022). (DOI: 10.1063/5.0099646) (abstract)

Nanoscale gas accumulation at solid-liquid interfaces: a molecular dynamics study, B Varghese and SP Sathian, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 22298-22308 (2022). (DOI: 10.1039/d2cp03357g) (abstract)

Calcite Kinks Grow via a Multistep Mechanism, A Broad and R Darkins and DM Duffy and IJ Ford, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 15980-15985 (2022). (DOI: 10.1021/acs.jpcc.2c04116) (abstract)

Capabilities and limits of autoencoders for extracting collective variables in atomistic materials science, J Baima and AM Goryaeva and TD Swinburne and JB Maillet and M Nastar and MC Marinica, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 23152-23163 (2022). (DOI: 10.1039/d2cp01917e) (abstract)

JAX-ReaxFF: A Gradient-Based Framework for Fast Optimization of Reactive Force Fields, HM Aktulga and MC Kaymak and A Rahnamoun and KA O'Hearn and KMM Jr and ACT van Duin, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 5181-5194 (2022). (DOI: 10.1021/acs.jctc.2c003635181) (abstract)

Unexpected Ductility in Semiflexible Polymer Glasses with Entanglement Length Equal to their Kuhn Length, JD Dietz and K Nan and RS Hoy, PHYSICAL REVIEW LETTERS, 129, 127801 (2022). (DOI: 10.1103/PhysRevLett.129.127801) (abstract)

Edge-Driven Phase Transitions in 2D Ice, S Negi and A Carvalho and M Trushin and AHC Neto, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 16006-16015 (2022). (DOI: 10.1021/acs.jpcc.2c04492) (abstract)

Molecular Simulation Analyses of Polymorphism Control Factors by the Example of Carbamazepine Forms I-IV: A Blueprint for Industrial Drug Formulation?, A Gadelmeier and M Macht and D Zahn, JOURNAL OF PHARMACEUTICAL SCIENCES, 111, 2898-2906 (2022). (DOI: 10.1016/j.xphs.2022.06.001) (abstract)

The thermodynamic principle determining the interface temperatures during phase change, TY Zhao and NA Patankar, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 198, 123389 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123389) (abstract)

Antifouling Bilayer Graphene Slit Membrane for Desalination of Nanoplastic-Infested Seawater: A Molecular Dynamics Simulation Study, W Toh and EYM Ang and TY Ng and RM Lin and ZS Liu, ACS APPLIED MATERIALS & INTERFACES (2022). (DOI: 10.1021/acsami.2c12638) (abstract)

Materials removal mechanism and multi modes feature for silicon carbide during scratching, YH Huang and YQ Zhou and JM Li and FL Zhu, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 235, 107719 (2022). (DOI: 10.1016/j.ijmecsci.2022.107719) (abstract)

Multiscale Strategy for Predicting Radiation Chemistry in Polymers, MP Kroonblawd and A Yoshimura and N Goldman and A Maiti and JP Lewicki and AP Saab, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 5117-5124 (2022). (DOI: 10.1021/acs.jctc.2c00582) (abstract)

Confinement Dynamics of Nanodroplets between Two Surfaces: Effects of Wettability and Electric Field, DD Liu and QQ Cao and ZY Piao and LJ Li, CHEMPHYSCHEM, 23, e202200184 (2022). (DOI: 10.1002/cphc.202200184) (abstract)

Overlaying Monolayer Metal-Organic Framework on PtSe2-Based Gas Sensor for Tuning Selectivity, SR Cho and DH Kim and M Jeon and R Pragya and M Gyeon and Y Kim and MK Jo and SW Song and JY Park and J Kim and ID Kim and KB Kang, ADVANCED FUNCTIONAL MATERIALS, 32, 2207265 (2022). (DOI: 10.1002/adfm.202207265) (abstract)

Dewetting of ultrathin Ag film with random vacancy defects on a SiO2 substrate: a molecular dynamics simulation, L Wang, RSC ADVANCES, 12, 26406-26410 (2022). (DOI: 10.1039/d2ra03137j) (abstract)

Dissipative Particle Dynamics Simulation of Nanoparticle Diffusion in a Crosslinked Polymer Network, SB Chen, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c05217) (abstract)

Controlling the condensation of vapor by electric field: A molecular dynamics simulation study, PY Wang and BZ Min and L Wei and XY Chen and ZQ Wang and Z Chen and SZ Li, APPLIED SURFACE SCIENCE, 605, 154805 (2022). (DOI: 10.1016/j.apsusc.2022.154805) (abstract)

Relaxation effects in twisted bilayer graphene: A multiscale approach, N Leconte and S Javvaji and JQ An and A Samudrala and JL Jung, PHYSICAL REVIEW B, 106, 115410 (2022). (DOI: 10.1103/PhysRevB.106.115410) (abstract)

Spatial variation in nanoscale wear behavior of chemical vapor deposited monolayer WS2, H Rai and D Thakur and D Kumar and A Pitkar and ZJ Ye and V Balakrishnan and NN Gosvami, APPLIED SURFACE SCIENCE, 605, 154783 (2022). (DOI: 10.1016/j.apsusc.2022.154783) (abstract)

Molecular insights into the CO2 separation mechanism of GO supported deep eutectic solvent membrane, J Zhang and KY Zhang and XS Hao and T Wan and YG Yan, JOURNAL OF MOLECULAR LIQUIDS, 366, 120248 (2022). (DOI: 10.1016/j.molliq.2022.120248) (abstract)

Effect of short-range ordering and grain boundary segregation on shear deformation of CoCrFeNi high-entropy alloys with Al addition, R Babicheva and A Jarlov and H Zheng and S Dmitriev and E Korznikova and MLS Nai and U Ramamurty and K Zhou, COMPUTATIONAL MATERIALS SCIENCE, 215, 111762 (2022). (DOI: 10.1016/j.commatsci.2022.111762) (abstract)

Small-scale mechanical properties and deformation mechanisms of a laser welded CrCoNi medium-entropy alloy joint, H Li and YS Li and Y Nie and SH Yan, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 855, 143959 (2022). (DOI: 10.1016/j.msea.2022.143959) (abstract)

Couette flow of pentane in clay nanopores: Molecular dynamics simulation, VV Pisarev and AG Kalinichev, JOURNAL OF MOLECULAR LIQUIDS, 366, 120290 (2022). (DOI: 10.1016/j.molliq.2022.120290) (abstract)

The effect of air solubility on the Kapitza resistance of the copper- water interface, W Situ and HA Zambrano and JH Walther, JOURNAL OF MOLECULAR LIQUIDS, 366, 120049 (2022). (DOI: 10.1016/j.molliq.2022.120049) (abstract)

Load-Dependent Friction Hysteresis for Graphitic Surfaces in n-Hexadecane, BS Baboukani and A Pitkar and ZJ Ye and PC Nalam, ADVANCED MATERIALS INTERFACES, 9, 2201249 (2022). (DOI: 10.1002/admi.202201249) (abstract)

Three-dimensional multiscale modeling of nanoindentation, M Chamani, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 117, 108324 (2022). (DOI: 10.1016/j.jmgm.2022.108324) (abstract)

Effect of the polymer on the joint strength of polymer/copper hybrids produced by nano-injection molding: Comparison of polybutylene terephthalate and polyphenylene sulfide via experimental and computational methods, YQ Jiao and WS Ma, MATERIALS TODAY COMMUNICATIONS, 33, 104291 (2022). (DOI: 10.1016/j.mtcomm.2022.104291) (abstract)

Failure mechanism of graphene kirigami under nanoindentation, HN Zhang and J Ma and YY Zhang and J Yang, NANOTECHNOLOGY, 33, 375703 (2022). (DOI: 10.1088/1361-6528/ac7655) (abstract)

Compositional analysis of oxide-embedded III-V nanostructures, M Ek and CLM Petersson and J Wallentin and D Wahlqvist and A Ahadi and M Borgstrom and R Wallenberg, NANOTECHNOLOGY, 33, 375705 (2022). (DOI: 10.1088/1361-6528/ac75fa) (abstract)

Temperature-dependent multiscale modeling of graphene sheet under finite deformation, A Tanhadoust and M Jahanshahi and AR Khoei, DIAMOND AND RELATED MATERIALS, 129, 109334 (2022). (DOI: 10.1016/j.diamond.2022.109334) (abstract)

Role of interfaces on phase formation during severe plastic deformation, N Pant and S Das and P Bellon and RS Averback and M Krief and Y Ashkenazy, ACTA MATERIALIA, 240, 118333 (2022). (DOI: 10.1016/j.actamat.2022.118333) (abstract)

Surface-catalyzed hydrolysis by pyrogenic carbonaceous matter and model polymers: An experimental and computational study on functional group and pore characteristics, Z Li and R Jorn and PRV Samonte and JD Mao and JD Sivey and JJ Pignatello and WQ Xu, APPLIED CATALYSIS B-ENVIRONMENTAL, 319, 121877 (2022). (DOI: 10.1016/j.apcatb.2022.121877) (abstract)

Atomic and Electronic Structure of the Al2O3/Al Interface during Oxide Propagation Probed by Ab Initio Grand Canonical Monte Carlo, V Somjit and B Yildiz, ACS APPLIED MATERIALS & INTERFACES, 14, 42613-42627 (2022). (DOI: 10.1021/acsami.2c08706) (abstract)

Atomistic modeling of LiF microstructure ionic conductivity and its influence on nucleation and plating, L Alzate-Vargas and KSN Vikrant and S Allu and JL Fattebert, PHYSICAL REVIEW MATERIALS, 6, 095402 (2022). (DOI: 10.1103/PhysRevMaterials.6.095402) (abstract)

Anisotropic and outstanding mechanical, thermal conduction, optical, and piezoelectric responses in a novel semiconducting BCN monolayer confirmed by first-principles and machine learning, B Mortazavi and F Shojaei and M Yagmurcukardes and AV Shapeev and XY Zhuang, CARBON, 200, 500-509 (2022). (DOI: 10.1016/j.carbon.2022.08.077) (abstract)

Square Lattice Formation in a Monodisperse Complex Plasma, S Singh and P Bandyopadhyay and K Kumar and A Sen, PHYSICAL REVIEW LETTERS, 129, 115003 (2022). (DOI: 10.1103/PhysRevLett.129.115003) (abstract)

Molecular Dynamics Simulation of Entangled Melts at High Rates: Identifying Entanglement Lockup Mechanism Leading to True Strain Hardening, YX Zheng and M Tsige and SQ Wang, MACROMOLECULAR RAPID COMMUNICATIONS, 2200159 (2022). (DOI: 10.1002/marc.202200159) (abstract)

Review of Electrostatic Force Calculation Methods and Their Acceleration in Molecular Dynamics Packages Using Graphics Processors, A George and S Mondal and M Purnaprajna and P Athri, ACS OMEGA, 7, 32877-32896 (2022). (DOI: 10.1021/acsomega.2c03189) (abstract)

Understanding asymmetry effects at low grafting density on the self- assembly of polyion grafted nanoparticles, RP Pothukuchi and M Radhakrishna, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 22724-22735 (2022). (DOI: 10.1039/d2cp02743g) (abstract)

Study on Lubricant Release-Recycle Performance of Porous Polyimide Retainer Materials, WB Chen and WZ Wang and H Liang and PZ Zhu, LANGMUIR, 38, 11440-11450 (2022). (DOI: 10.1021/acs.langmuir.2c01781) (abstract)

Self-assembly in systems based on l-cysteine-silver-nitrate aqueous solution: multiscale computer simulation, MD Malyshev and SD Khizhnyak and LV Zherenkova and PM Pakhomov and PV Komarov, SOFT MATTER, 18, 7524-7536 (2022). (DOI: 10.1039/d2sm00846g) (abstract)

Novel insights into the long-term retardation of GMZ01 to U(VI): based on molecular dynamics and numerical simulation, W Yang and D Zhang and XY Liu and RP Chen, COMPUTERS AND GEOTECHNICS, 152, 104988 (2022). (DOI: 10.1016/j.compgeo.2022.104988) (abstract)

Obtaining Consistent Free Energies for Ion Binding at Surfaces from Solution: Pathways versus Alchemy for Determining Kink Site Stability, A Silvestri and P Raiteri and JD Gale, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022). (DOI: 10.1021/acs.jctc.2c00787) (abstract)

Non-equilibrium condensation, IA Graur and MA Batueva and M Wolf and EY Gatapova, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 198, 123391 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123391) (abstract)

Atomistic simulations of the enhanced creep resistance and underlying mechanisms of nanograined-nanotwinned copper, L Qian and B Wu and H Fu and WQ Yang and WT Sun and XY Zhou and K Chan and XS Yang, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 855, 143912 (2022). (DOI: 10.1016/j.msea.2022.143912) (abstract)

Atomistic simulation of temperature and defects effects on mechanical properties of selected single and bicrystalline geomaterials, F Molaei and B Nojabaei, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 117, 108320 (2022). (DOI: 10.1016/j.jmgm.2022.108320) (abstract)

Observation of kinked soliton structure in realistic materials through wave packet simulations, P Jiang and N Li and J Chen, PHYSICS LETTERS A, 451, 128409 (2022). (DOI: 10.1016/j.physleta.2022.128409) (abstract)

Superionic Colloidal Crystals: Ionic to Metallic Bonding Transitions, YG Lin and MO de la Cruz, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 6740-6749 (2022). (DOI: 10.1021/acs.jpcb.2c04041) (abstract)

Theoretical methods for structural phase transitions in elemental solids at extreme conditions: statics and dynamics, YS Yao, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 363001 (2022). (DOI: 10.1088/1361-648X/ac7a82) (abstract)

Carbon dioxide-enhanced metal release from kerogen, TA Ho and YF Wang, SCIENTIFIC REPORTS, 12, 15196 (2022). (DOI: 10.1038/s41598-022-19564-z) (abstract)

On the transferability of classical pairwise additive atomistic force field to the description of unary and multi-component systems: applications to the solidification of Al-based alloys, JR Castillo- Sanchez and A Rincent and AE Gheribi and JP Harvey, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 22605-22623 (2022). (DOI: 10.1039/d2cp02746a) (abstract)

Effects of crystal orientation and twin boundary distance on mechanical properties of FeNiCrCoCu high-entropy alloy under nanoindentation, DQ Doan, MATERIALS CHEMISTRY AND PHYSICS, 291, 126725 (2022). (DOI: 10.1016/j.matchemphys.2022.126725) (abstract)

Chemical oscillation at the grain boundary of aliovalently-doped solid- oxide electrolytes, B Bandi and A Chatterjee, ACTA MATERIALIA, 240, 118300 (2022). (DOI: 10.1016/j.actamat.2022.118300) (abstract)

Effect of adsorption, hardener, and temperature on mechanical properties of epoxy nanocomposites with functionalized graphene: A molecular dynamics study, A Salehi and S Rash-Ahmadi, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 117, 108311 (2022). (DOI: 10.1016/j.jmgm.2022.108311) (abstract)

Homogeneous ice nucleation rates for mW and TIP4P/ICE models through Lattice Mold calculations, I Sanchez-Burgos and AR Tejedor and C Vega and MM Conde and E Sanz and J Ramirez and JORGER Espinosa, JOURNAL OF CHEMICAL PHYSICS, 157, 094503 (2022). (DOI: 10.1063/5.0101383) (abstract)

Constant-potential molecular dynamics simulations of molten salt double layers for FLiBe and FLiNaK, L Langford and N Winner and A Hwang and H Williams and L Vergari and RO Scarlat and M Asta, JOURNAL OF CHEMICAL PHYSICS, 157, 094705 (2022). (DOI: 10.1063/5.0097697) (abstract)

Simulation of surfactant adsorption at liquid-liquid interface: What we may expect from soft-core models?, BF Faria and AM Vishnyakov, JOURNAL OF CHEMICAL PHYSICS, 157, 094706 (2022). (DOI: 10.1063/5.0087363) (abstract)

A theory for the stabilization of polar crystal surfaces by a liquid environment, SJ Cox, JOURNAL OF CHEMICAL PHYSICS, 157, 094701 (2022). (DOI: 10.1063/5.0097531) (abstract)

Mechanical reliability of monolayer MoS2 and WSe2, T Cui and S Mukherjee and M Onodera and GR Wang and B Kumral and A Islam and M Shayegannia and G Krishnan and N Barri and P Serles and X Zhang and LM Sassi and J Tam and N Bassim and NP Kherani and PM Ajayan and T Machida and CV Singh and Y Sun and T Filleter, MATTER, 5, 2975-2989 (2022). (DOI: 10.1016/j.matt.2022.06.014) (abstract)

Effect of local lattice distortion on the core structure of edge dislocation in NbMoTaW multi-principal element alloys and the subsystems, DD Yang and B Chen and SZ Li and XD Ding and J Sun, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 855, 143869 (2022). (DOI: 10.1016/j.msea.2022.143869) (abstract)

Deformation behavior of crystalline/amorphous Al-Si nanocomposites with nanolaminate or nanofibrous microstructures, BP Sahu and WQ Wu and J Wang and A Misra, PHYSICAL REVIEW MATERIALS, 6, 094002 (2022). (DOI: 10.1103/PhysRevMaterials.6.094002) (abstract)

Size-dependent tensile failure of epitaxial TiN/Cu/TiN sandwich pillar structures: A combined experimentation - Atomistic simulation study, XM Zhang and R Namakian and AC Meng and D Moldovan and W Meng, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 855, 143889 (2022). (DOI: 10.1016/j.msea.2022.143889) (abstract)

Crystallization behavior and defect analysis on induction growth of hexagonal GaN in isothermal relaxation, YH Wang and LX Li and TH Gao and Y Gao and YT Liu and Z Zhang and Q Chen and Q Xie, VACUUM, 205, 111475 (2022). (DOI: 10.1016/j.vacuum.2022.111475) (abstract)

Intense microwave heating at strongly polarized solid acid/water interface for energy-efficient platform chemical production, T Ji and ZJ Yang and SL Song and T Zhou and LW Mu and XH Lu and JH Zhu, CHEMICAL ENGINEERING SCIENCE, 262, 118035 (2022). (DOI: 10.1016/j.ces.2022.118035) (abstract)

Nucleate boiling of thin liquid films on nanostructured surfaces with hybrid wettability using molecular dynamics simulation, LY Zhang and JL Xu, JOURNAL OF MOLECULAR LIQUIDS, 366, 120272 (2022). (DOI: 10.1016/j.molliq.2022.120272) (abstract)

Shock resistance capability of multi-principal elemental alloys as a function of lattice distortion and grain size, SK Singh and A Parashar, JOURNAL OF APPLIED PHYSICS, 132, 095903 (2022). (DOI: 10.1063/5.0106637) (abstract)

Importance of feature construction in machine learning for phase transitions, I Jang and S Kaur and A Yethiraj, JOURNAL OF CHEMICAL PHYSICS, 157, 094904 (2022). (DOI: 10.1063/5.0102187) (abstract)

Structural and dynamical characterization of water on Ti2C MXene surface: a molecular dynamics approach, D Saayed and M Foroutan, JOURNAL OF THE IRANIAN CHEMICAL SOCIETY (2022). (DOI: 10.1007/s13738-022-02661-1) (abstract)

Developing Bonded Potentials for a Coarse-Grained Model of Intrinsically Disordered Proteins, A Rizuan and N Jovic and TM Phan and YC Kim and J Mittal, JOURNAL OF CHEMICAL INFORMATION AND MODELING (2022). (DOI: 10.1021/acs.jcim.2c00450) (abstract)

Modeling of extra strengthening in gradient nanotwinned metals based on molecular dynamics, ZL Yang and XY Ding and Y Yang and MH Li and SH Cao, FRONTIERS IN MATERIALS, 9, 964918 (2022). (DOI: 10.3389/fmats.2022.964918) (abstract)

Structure and stability of 7-mercapto-4-methylcoumarin self-assembled monolayers on gold: an experimental and computational analysis, D Marchi and E Cara and FF Lupi and P Honicke and Y Kayser and B Beckhof and M Castellino and P Klapetek and A Zoccante and M Laus and M Cossi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 22083-22090 (2022). (DOI: 10.1039/d2cp03103e) (abstract)

Numerical and theoretical study on shock-induced coalescence of He bubbles, WD Wu and JL Shao, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 234, 107699 (2022). (DOI: 10.1016/j.ijmecsci.2022.107699) (abstract)

Rejuvenation behaviors of recovery-annealed Cu-Zr metallic glass with different thermal treatment conditions: a molecular dynamics study, MZ Wang and SL Lu and SS Wu and XH Chen and W Guo, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 20, 3355-3362 (2022). (DOI: 10.1016/j.jmrt.2022.08.083) (abstract)

Why do compact grain boundary complexions prevail in rock-salt materials?, P Hirel and P Carrez and P Cordier, ACTA MATERIALIA, 240, 118297 (2022). (DOI: 10.1016/j.actamat.2022.118297) (abstract)

Commensurate stacking-induced ultrahigh yet discontinuous bending stiffness of the double-layer black phosphorus, D Li and YG Zheng and HW Zhang and Z Chen and HF Ye, APPLIED SURFACE SCIENCE, 605, 154729 (2022). (DOI: 10.1016/j.apsusc.2022.154729) (abstract)

Chemical domain structure and its formation kinetics in CrCoNi medium- entropy alloy, JP Du and PJ Yu and S Shinzato and FS Meng and Y Sato and YE Li and YW Fan and S Ogata, ACTA MATERIALIA, 240, 118314 (2022). (DOI: 10.1016/j.actamat.2022.118314) (abstract)

Atomistic simulations of hydrogen distribution in Fe-C steels, C Nowak and RB Sills and JA Ronevich and CW San Marchi and X Zhou, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 47, 32732-32740 (2022). (DOI: 10.1016/j.ijhydene.2022.07.166) (abstract)

Understanding CO2 absorption by an ammonium-based ionic liquid confined in porous carbon material under applied voltage, RG Pereira and VO Valente and RM de Souza and LJA Siqueira, JOURNAL OF MOLECULAR LIQUIDS, 366, 120227 (2022). (DOI: 10.1016/j.molliq.2022.120227) (abstract)

The research on the essence of unsteady mechanical behavior of Fe14.6Ni (at%) nanocrystalline elastocaloric refrigeration alloy through molecular dynamics simulation, XF Li and YJ Shi and JY An and JX Chen and TT Chen, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 20, 3103-3113 (2022). (DOI: 10.1016/j.jmrt.2022.08.096) (abstract)

Computational study on the order-of-magnitude difference in thermal conductivity between graphene and graphane nanoribbons, JJ Chen and W Ge, DIAMOND AND RELATED MATERIALS, 129, 109335 (2022). (DOI: 10.1016/j.diamond.2022.109335) (abstract)

Molecular insight into C-60-grafted graphene oxide as a novel reverse osmosis membrane with low energy consumption for seawater desalination, T Ranjbar and H Akbarzadeh and E Mehrjouei and M Abbaspour and S Salemi and H Yaghoubi, DESALINATION, 542, 116062 (2022). (DOI: 10.1016/j.desal.2022.116062) (abstract)

Experimental and numerical verification of anomalous screening theory in granular matter, C Mondal and M Moshe and I Procaccia and S Roy and J Shang and J Zhang, CHAOS SOLITONS & FRACTALS, 164, 112609 (2022). (DOI: 10.1016/j.chaos.2022.112609) (abstract)

Synergistic effect of physical and chemical reactions on friction behaviors of DLC films in humid air, YZ Wang and LM Tan and LY Yang and RH Zhou and LC Bai, MATERIALS TODAY COMMUNICATIONS, 33, 104317 (2022). (DOI: 10.1016/j.mtcomm.2022.104317) (abstract)

Numerical recognition of C15 unit in rapid solidification Ni70Ag30 nanoparticles, J Ming-Xiang and T Ze-An and X Quan and G Ting-Hong and L Yong-Chao and C Qian, ACTA PHYSICA SINICA, 71, 176402 (2022). (DOI: 10.7498/aps.71.20220662) (abstract)

Significant Anharmonicity of Thermal Transport in Amorphous Silica at High Temperature, L Yang and BY Cao, PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS, 16, 2200217 (2022). (DOI: 10.1002/pssr.202200217) (abstract)

The effect of heating rate on sintering mechanism of alumina nanoparticles, DQ Wang and H Mei and LS Liu and JY Zhang, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 105, 7149-7158 (2022). (DOI: 10.1111/jace.18723) (abstract)

Viscoplastic effects of Newtonian fluids in nanopores: a molecular dynamics study, YS Zhou and ZY Song and M Chen, MOLECULAR PHYSICS, 120 (2022). (DOI: 10.1080/00268976.2022.2117660) (abstract)

Effects of precipitate size and spacing on deformation-induced fcc to bcc phase transformation, E Zarkadoula and Y Yang and A Borisevich and E George, MATERIALS RESEARCH LETTERS, 10, 585-592 (2022). (DOI: 10.1080/21663831.2022.2067504) (abstract)

Neutron irradiation effect on amorphous porous silica, QY Feng and HX Deng and BY Wang and B Li and X Xiang and L Li and XD Yuan and WG Zheng and HD Yang and S Li and XT Zu, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 105, 7334-7343 (2022). (DOI: 10.1111/jace.18718) (abstract)

Active learning of reactive Bayesian force fields applied to heterogeneous catalysis dynamics of H/Pt, J Vandermause and Y Xie and JS Lim and CJ Owen and B Kozinsky, NATURE COMMUNICATIONS, 13, 5183 (2022). (DOI: 10.1038/s41467-022-32294-0) (abstract)

Ultrafine nanoporous intermetallic catalysts by high-temperature liquid metal dealloying for electrochemical hydrogen production, RR Song and JH Han and M Okugawa and R Belosludov and T Wada and J Jiang and DX Wei and A Kudo and Y Tian and MW Chen and H Kato, NATURE COMMUNICATIONS, 13, 5157 (2022). (DOI: 10.1038/s41467-022-32768-1) (abstract)

Entropic interactions of 2D materials with cellular membranes: Parallel versus perpendicular approaching modest, F Ahmadpoor and GJ Zou and HJ Gao, MECHANICS OF MATERIALS, 174, 104414 (2022). (DOI: 10.1016/j.mechmat.2022.104414) (abstract)

Large-scale frictionless jamming with power-law particle size distributions, JM Monti and JT Clemmer and I Srivastava and LE Silbert and GS Grest and JB Lechman, PHYSICAL REVIEW E, 106, 034901 (2022). (DOI: 10.1103/PhysRevE.106.034901) (abstract)

Atomistic simulation and continuum modeling of the dynamic tensile fracture and damage evolution of solid single crystalline Al with He bubble, TT Zhou and FQ Zhao and HQ Zhou and FG Zhang and P Wang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 234, 107681 (2022). (DOI: 10.1016/j.ijmecsci.2022.107681) (abstract)

A comprehensive model of plastic wear based on the discrete element method, R Capozza and KJ Hanley, POWDER TECHNOLOGY, 410, 117864 (2022). (DOI: 10.1016/j.powtec.2022.117864) (abstract)

Density and atomic coordination dictate vibrational characteristics and thermal conductivity of amorphous silicon carbide, S Thakur and CJ Dionne and P Karna and SW King and W Lanford and H Li and S Banerjee and D Merrill and PE Hopkins and A Giri, PHYSICAL REVIEW MATERIALS, 6, 094601 (2022). (DOI: 10.1103/PhysRevMaterials.6.094601) (abstract)

Dislocation glide driven interstitial shuffling of oxygen interstitials in titanium, E Rothchild and M Poschmann and M Asta and DC Chrzan, PHYSICAL REVIEW MATERIALS, 6, 093601 (2022). (DOI: 10.1103/PhysRevMaterials.6.093601) (abstract)

A Modified Embedded-Atom Method Interatomic Potential for the Mg-Mn Binary System, HS Jang and BJ Lee, MATERIALS TRANSACTIONS (2022). (DOI: 10.2320/matertrans.MT-MB2022001) (abstract)

Control of Surface Chemical Reactions through Solid Stiffness, JQ Xi and I Szlufarska, PHYSICAL REVIEW LETTERS, 129, 106101 (2022). (DOI: 10.1103/PhysRevLett.129.106101) (abstract)

Determining a representative element volume for DEM simulations of samples with non-circular particles, P Adesina and C O'Sullivan and T Morimoto and M Otsubo, PARTICUOLOGY, 68, 29-43 (2022). (DOI: 10.1016/j.partic.2021.10.0071674-2001) (abstract)

Phononic Friction in Monolayer/Bilayer Graphene, Y Dong and WB Hui and FM Lian and YS Ding and ZY Rui, TRIBOLOGY LETTERS, 70, 72 (2022). (DOI: 10.1007/s11249-022-01612-4) (abstract)

Dynamic compaction of aluminum with nanopores of varied shape: MD simulations and machine-learning-based approximation of deformation behavior, FT Latypov and EV Fomin and VS Krasnikov and AE Mayer, INTERNATIONAL JOURNAL OF PLASTICITY, 156, 103363 (2022). (DOI: 10.1016/j.ijplas.2022.103363) (abstract)

Entropy of kink pair formation on screw dislocations: an accelerated molecular dynamics study, N Zotov and B Grabowski, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 065004 (2022). (DOI: 10.1088/1361-651X/ac7ac9) (abstract)

A first principles study of zirconium grain boundaries, AJ Plowman and CP Race, JOURNAL OF NUCLEAR MATERIALS, 568, 153853 (2022). (DOI: 10.1016/j.jnucmat.2022.153853) (abstract)

Decoding crystal growth kinetics and structural evolution in supercooled ZnSe by molecular dynamics simulation, L Separdar and JP Rino and ED Zanotto, COMPUTATIONAL MATERIALS SCIENCE, 212, 111598 (2022). (DOI: 10.1016/j.commatsci.2022.111598) (abstract)

Formation of stacking fault pyramid in zirconium, Y Liu and CL Xu and XB Tian and WT Jiang and QY Wang and HD Fan, COMPUTATIONAL MATERIALS SCIENCE, 212, 111591 (2022). (DOI: 10.1016/j.commatsci.2022.111591) (abstract)

Elucidating atomistic mechanisms underlying water diffusion in amorphous polymers: An autonomous basin climbing-based simulation method, B Bahtiri and B Arash and R Rolfes, COMPUTATIONAL MATERIALS SCIENCE, 212 (2022). (DOI: 10.1016/j.commatsci.2022.111565) (abstract)

Studying crack propagation along symmetric tilt grain boundary with H segregation in Ni by MD simulation, JW Chen and S Liang and YX Zhu and L Zhao and MS Huang and ZH Li, COMPUTATIONAL MATERIALS SCIENCE, 212, 111569 (2022). (DOI: 10.1016/j.commatsci.2022.111569) (abstract)

Indentation and Scratching with a Rotating Adhesive Tool: A Molecular Dynamics Simulation Study, IA Alhafez and HM Urbassek, TRIBOLOGY LETTERS, 70, 87 (2022). (DOI: 10.1007/s11249-022-01629-9) (abstract)

Experimental and mesoscale simulation studies of micro-mechanical properties of alite mixed with NaCl solutions, YJ Sun and YL Yaphary and CS Poon, CEMENT AND CONCRETE RESEARCH, 159, 106890 (2022). (DOI: 10.1016/j.cemconres.2022.106890) (abstract)

Pinning of extended dislocations in atomically disordered crystals, A Vaid and DA Wei and E Bitzek and S Nasiri and M Zaiser, ACTA MATERIALIA, 236, 118095 (2022). (DOI: 10.1016/j.actamat.2022.118095) (abstract)

Fusion neutrons from femtosecond relativistic laser-irradiated sub- micron aggregates in a rapid expanding jet of supercritical CO2 + CD3OD mixture, TA Semenov and DA Gorlova and MS Dzhidzhoev and KA Ivanov and AV Lazarev and EI Mareev and NV Minaev and DN Trubnikov and IN Tsymbalov and RV Volkov and AB Savel'ev and VM Gordienko, LASER PHYSICS LETTERS, 19, 095401 (2022). (DOI: 10.1088/1612-202X/ac7ecb) (abstract)

Atomistic simulation of martensite decay, A Oila, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 060401 (2022). (DOI: 10.1088/1361-651X/ac72bb) (abstract)

Severe deformation-induced microstructural heterogeneities in Cu64Zr36 metallic glass, XQ Lu and SD Feng and L Li and YH Zhang and XY Wang and ZJ Li and LM Wang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 065005 (2022). (DOI: 10.1088/1361-651X/ac7c82) (abstract)

Free energy calculation of crystalline solids using normalizing flows, R Ahmad and W Cai, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 065007 (2022). (DOI: 10.1088/1361-651X/ac7f4b) (abstract)

Damage Behavior Between Two Pt(111) Surfaces with Adsorbed Benzene Molecules, X Wang and FL Duan, TRIBOLOGY LETTERS, 70, 89 (2022). (DOI: 10.1007/s11249-022-01631-1) (abstract)

Linear viscoelasticity of nanocolloidal suspensions from probe rheology molecular simulations, DS Devarajan and R Khare, JOURNAL OF RHEOLOGY, 66, 837-852 (2022). (DOI: 10.1122/8.0000445) (abstract)

Tracking Internal Frames of Reference for Consistent Molecular Distribution Functions, R Skanberg and M Falk and M Linares and A Ynnerman and I Hotz, IEEE TRANSACTIONS ON VISUALIZATION AND COMPUTER GRAPHICS, 28, 3126-3137 (2022). (DOI: 10.1109/TVCG.2021.3051632) (abstract)

Quantifying the diverse wave effects in thermal transport of nanoporous graphene, H Wei and Y Hu and H Bao and XL Ruan, CARBON, 197, 18-26 (2022). (DOI: 10.1016/j.carbon.2022.06.011) (abstract)

Short range order of methanol, E Silberstein and G Makov, JOURNAL OF MOLECULAR LIQUIDS, 361, 119590 (2022). (DOI: 10.1016/j.molliq.2022.119590) (abstract)

NiO nanowire-containing heat transfer nanofluids for CSP plants: Experiments and simulations to promote their application, DM De los Santos and I Carrillo-Berdugo and A Dominguez-Nunez and JA Poce-Fatou and D Zorrilla and J Navas, JOURNAL OF MOLECULAR LIQUIDS, 361, 119593 (2022). (DOI: 10.1016/j.molliq.2022.119593) (abstract)

A new insight into the influence of atomic motion on the mechanical properties of polyethylene chains, C Li and HD Jiang and F Hong and KD Bi, CHEMICAL PHYSICS LETTERS, 802, 139769 (2022). (DOI: 10.1016/j.cplett.2022.139769) (abstract)

Molecular dynamics study of phonon thermal transport in borophene with random vacancy defects, DJ Xu and M Zhou and BY Wu and JJ Liu and P Zhang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 065008 (2022). (DOI: 10.1088/1361-651X/ac8173) (abstract)

Sintering of alumina nanoparticles: comparison of interatomic potentials, molecular dynamics simulations, and data analysis, S Roy and A Prakash and S Sandfeld, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 065009 (2022). (DOI: 10.1088/1361-651X/ac8172) (abstract)

Size effects in stress propagation and dynamics of dislocations: Fe-Ni- Cr steel, Z Koziol, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 065010 (2022). (DOI: 10.1088/1361-651X/ac83de) (abstract)

Influence of the interatomic repulsive hardness on the microstructure and dynamics of CuZr metallic glasses, XY Cao and MH Sun, JOURNAL OF MOLECULAR MODELING, 28, 265 (2022). (DOI: 10.1007/s00894-022-05269-7) (abstract)

Investigation on mechanism of ultraprecision three-body polishing of single-crystal silicon carbide with voids by molecular dynamics simulation, HF Dai and WL Wu and W Fan and H Du, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 815 (2022). (DOI: 10.1007/s00339-022-05950-x) (abstract)

Determination of effect of hydrogen on strength of aluminum by MD simulation, A Tigli and H Sahin and KC Dizdar and D Dispinar, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 822 (2022). (DOI: 10.1007/s00339-022-05981-4) (abstract)

Embedding functions for Pt and Pd: recalculation and verification on properties of bulk phases, Pt, Pd, and Pt-Pd nanoparticles, VM Samsonov and AA Romanov and AY Kartoshkin and IV Talyzin and VV Puytov, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 826 (2022). (DOI: 10.1007/s00339-022-05922-1) (abstract)

From normal to anomalous diffusion of water molecules in narrow carbon nanotubes with defects, gases, and salts, YJ Wang and JG Chen, EPL, 139, 51002 (2022). (DOI: 10.1209/0295-5075/ac86f2) (abstract)

Ordered domains in sheared dense suspensions: The link to viscosity and the disruptive effect of friction, A Goyal and E Del Gado and SZ Jones and NS Martys, JOURNAL OF RHEOLOGY, 66, 1055-1065 (2022). (DOI: 10.1122/8.0000453) (abstract)

Phase behaviors of ionic liquids attributed to the dual ionic and organic nature, CY Tang and YT Wang, COMMUNICATIONS IN THEORETICAL PHYSICS, 74, 097601 (2022). (DOI: 10.1088/1572-9494/ac7e2a) (abstract)

Training data selection for accuracy and transferability of interatomic potentials, DMD Zapiain and MA Wood and N Lubbers and CZ Pereyra and AP Thompson and D Perez, NPJ COMPUTATIONAL MATERIALS, 8, 189 (2022). (DOI: 10.1038/s41524-022-00872-x) (abstract)

Coefficient of restitution of sub-10 nm silver nanoparticles on an adhesive surface under repulsive and sticky conditions, M Khodabakhshi and JZ Wen and ZC Tan, EUROPEAN PHYSICAL JOURNAL D, 76, 156 (2022). (DOI: 10.1140/epjd/s10053-022-00483-7) (abstract)

Design of acrylamide-based thermoresponsive copolymer with potential capability for physical network formation in water: a molecular dynamics study, S Rasouli and MR Moghbeli and SM Hashemianzadeh, MATERIALS RESEARCH EXPRESS, 9, 095302 (2022). (DOI: 10.1088/2053-1591/ac8d4e) (abstract)

Effect of spatial heterogeneity on level of rejuvenation in Ni80P20 metallic glass, TC Chen and MKM Nasution and AH Jabbar and SJ Shoja and WA Siswanto and SH Pranoto and D Bokov and R Magizov and YF Mustafa and A Surendar and R Zalilov and A Sviderskiy and A Vorobeva and D Vorobyev and A Alkhayyat, CHINESE PHYSICS B, 31, 096401 (2022). (DOI: 10.1088/1674-1056/ac615e) (abstract)

Controlled Formation of Conduction Channels in Memristive Devices Observed by X-ray Multimodal Imaging, HJ Liu and YQ Dong and M Galib and ZH Cai and L Stan and L Zhang and A Suwardi and J Wu and J Cao and CKI Tan and SKRS Sankaranarayanan and B Narayanan and H Zhou and DD Fong, ADVANCED MATERIALS, 34, 2203209 (2022). (DOI: 10.1002/adma.202203209) (abstract)

A Multistage Analysis of Asphalt Binder Nanocrack Generation and Self- Healing Behavior Based on Molecular Dynamics, HP Xu and WY Xu and XW Zheng and K Cao, POLYMERS, 14, 3581 (2022). (DOI: 10.3390/polym14173581) (abstract)

Molecular Dynamics Simulations of the Interactions between a Hydrolyzed Polyacrylamide with the Face and Edge Surfaces of Molybdenite, L Echeverry-Vargas and D Estrada and L Gutierrez, POLYMERS, 14, 3680 (2022). (DOI: 10.3390/polym14173680) (abstract)

Quasi-water layer sandwiched between hexagonal ice and wall and its influences on the ice tensile stress, QQ Sun and DD Xiao and WQ Zhang and XR Mao, NANOSCALE, 14, 13324-13333 (2022). (DOI: 10.1039/d2nr02042d) (abstract)

Tackling Structural Complexity in Li2S-P2S5 Solid-State Electrolytes Using Machine Learning Potentials, CG Staacke and T Huss and JT Margraf and K Reuter and C Scheurer, NANOMATERIALS, 12, 2950 (2022). (DOI: 10.3390/nano12172950) (abstract)

Thermodynamics of pi-pi Interactions of Benzene and Phenol in Water, D Paik and H Lee and H Kim and JM Choi, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 23, 9811 (2022). (DOI: 10.3390/ijms23179811) (abstract)

Modeling approaches for atmospheric ion-dipole collisions: all-atom trajectory simulations and central field methods, I Neefjes and R Halonen and H Vehkamaki and B Reischl, ATMOSPHERIC CHEMISTRY AND PHYSICS, 22, 11155-11172 (2022). (DOI: 10.5194/acp-22-11155-2022) (abstract)

Effects of Number of Atoms and Doping Concentration on the Structure, Phase Transition, and Crystallization Process of Fe1-x-yNixCoy Alloy: A Molecular Dynamic Study, DN Trong and VC Long and S Talu, APPLIED SCIENCES-BASEL, 12, 8473 (2022). (DOI: 10.3390/app12178473) (abstract)

Exploiting Nanoscale Complexion in LATP Solid-State Electrolyte via Interfacial Mg2+ Doping, S Stegmaier and K Reuter and C Scheurer, NANOMATERIALS, 12, 2912 (2022). (DOI: 10.3390/nano12172912) (abstract)

Partition Constant of Binary Mixtures for the Equilibrium between a Bulk and a Confined Phase, HA Cortes and DA Scherlis and MH Factorovich, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c03532) (abstract)

Hydrodynamic effects on the liquid-hexatic transition of active colloids, G Negro and CB Caporusso and P Digregorio and G Gonnella and A Lamura and A Suma, EUROPEAN PHYSICAL JOURNAL E, 45, 75 (2022). (DOI: 10.1140/epje/s10189-022-00230-1) (abstract)

Coordination polymer design for fast proton conduction: Hybrid atomistic approach based on kinetic Monte Carlo and molecular dynamics methods, AM Iskandarov and T Tada, MATERIALS & DESIGN, 222, 111094 (2022). (DOI: 10.1016/j.matdes.2022.111094) (abstract)

Manipulating the crack path through the surface functional groups of MXenes, Y Chen and SJ Tang and X Yan, NANOSCALE, 14, 14169-14177 (2022). (DOI: 10.1039/d2nr02235d) (abstract)

Cooperative freezing of the L12 ordered domains at the critical cooling temperature of Ni3Fe alloy, A Mangla and G Deo and PA Apte, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, 2022, 093204 (2022). (DOI: 10.1088/1742-5468/ac8c89) (abstract)

Work and Thermal Fluctuations in Crystal Indentation under Deterministic and Stochastic Thermostats: The Role of System-Bath Coupling, J Varillas and L Rondoni, ENTROPY, 24, 1309 (2022). (DOI: 10.3390/e24091309) (abstract)

A Study of the Critical Velocity of the Droplet Transition from the Cassie to Wenzel State on the Symmetric Pillared Surface, ZL Wu and YQ Li and SH Cui and X Li and ZH Zhou and XB Tian, SYMMETRY-BASEL, 14, 1891 (2022). (DOI: 10.3390/sym14091891) (abstract)

Mesoscale Modeling of Phase Separation Controlled by Hydrosilylation in Polyhydromethylsiloxane (PHMS)-Containing Blends, Y Xiong and CK Choudhury and V Palkar and R Wunderlich and RK Bordia and O Kuksenok, NANOMATERIALS, 12, 3117 (2022). (DOI: 10.3390/nano12183117) (abstract)

Memristive Switching and Density-Functional Theory Calculations in Double Nitride Insulating Layers, SA Khan and F Hussain and D Chung and MK Rahmani and M Ismail and C Mahata and Y Abbas and H Abbas and C Choi and AN Mikhaylov and SA Shchanikov and BD Yang and S Kim, MICROMACHINES, 13, 1498 (2022). (DOI: 10.3390/mi13091498) (abstract)

Grain Boundary Migration as a Self-Healing Mechanism of Tungsten at High Temperature, RX Zheng and LQ Yang and L Zhang, METALS, 12, 1491 (2022). (DOI: 10.3390/met12091491) (abstract)

Evolution of Symmetrical Grain Boundaries under External Strain in Iron Investigated by Molecular Dynamics Method, WX Ma and YB Dong and MS Yu and ZQ Wang and Y Liu and N Gao and LM Dong and XL Wang, METALS, 12, 1448 (2022). (DOI: 10.3390/met12091448) (abstract)

Atomic Diffusion and Crystal Structure Evolution at the Fe-Ti Interface: Molecular Dynamics Simulations, GJ Xiang and X Luo and TX Cao and AK Zhang and H Yu, MATERIALS, 15, 6302 (2022). (DOI: 10.3390/ma15186302) (abstract)

Interfacial Forces in Free-Standing Layers of Melted Polyethylene, from Critical to Nanoscopic Thicknesses, FI Ramirez-Zavaleta and VM Torres- Dominguez and G Viramontes-Gamboa and JL Rivera, POLYMERS, 14, 3865 (2022). (DOI: 10.3390/polym14183865) (abstract)

Molecular Dynamics and Experimental Investigation on the Interfacial Binding Mechanism in the Fe/Cu1-x-Ni-x Bimetallic Interface, GW Zhang and MJ Wang and H Yu and H Xu and A Wan, NANOMATERIALS, 12, 3245 (2022). (DOI: 10.3390/nano12183245) (abstract)

Molecular Dynamics Simulations on Effect of Surface Roughness of Amorphous Substrate on Nucleation in Liquid Al, H Men and ZY Fan, METALS, 12, 1529 (2022). (DOI: 10.3390/met12091529) (abstract)

Deformation Behavior of Two-Phase Gradient Nanograined Fe95Ni5 Alloys under Different Types of Loading, A Korchuganov and D Kryzhevich and K Zolnikov, METALS, 12, 1492 (2022). (DOI: 10.3390/met12091492) (abstract)

Influence of Chromium Atoms on the Shear-Coupled Motion of 110 Symmetric Tilt Grain Boundary in alpha-Iron: Atomic Simulation, ZW Bai and XH Yan and J Yin and HY Hou, METALS, 12, 1451 (2022). (DOI: 10.3390/met12091451) (abstract)

Hydrogen-Induced Dislocation Nucleation and Plastic Deformation of < 001 > and < 1(1)over-bar0 > Grain Boundaries in Nickel, JQ Li and ZY Wu and L Teng and GY Deng and R Wang and C Lu and WD Li and X Huang and Y Liu, MATERIALS, 15, 6503 (2022). (DOI: 10.3390/ma15186503) (abstract)

Dissolution of beta-C2S Cement Clinker: Part 1 Molecular Dynamics (MD) Approach for Different Crystal Facets, KMS Uddin and M Izadifar and N Ukrainczyk and E Koenders and B Middendorf, MATERIALS, 15, 6388 (2022). (DOI: 10.3390/ma15186388) (abstract)

Modelling the impact of argon atoms on a tungsten surface, S Shermukhamedov and M Probst, EUROPEAN PHYSICAL JOURNAL D, 76, 169 (2022). (DOI: 10.1140/epjd/s10053-022-00495-3) (abstract)

An analytical method to quantify the statistics of energy landscapes in random solid solutions, R Jagatramka and C Wang and M Daly, COMPUTATIONAL MATERIALS SCIENCE, 214, 111763 (2022). (DOI: 10.1016/j.commatsci.2022.111763) (abstract)

Enhanced oxygen transport in ionomer films on platinum electrodes via a local electric field, YW Zhang and LH Fan and JQ Wang and H Deng and WY Shi and Q Du and ZJ Hou and K Jiao, JOURNAL OF MATERIALS CHEMISTRY A, 10, 21102-21111 (2022). (DOI: 10.1039/d2ta05667d) (abstract)

Association of atomic clusters and free volume with the viscosity of Fe-C melts, SC Gao and KX Jiao and JL Zhang and XY Fan and YB Zong, CHEMICAL PHYSICS LETTERS, 806, 139983 (2022). (DOI: 10.1016/j.cplett.2022.139983) (abstract)

CHARMM-GUI high-throughput simulator for efficient evaluation of protein-ligand interactions with different force fields, H Guterres and SJ Park and H Zhang and T Perone and J Kim and W Im, PROTEIN SCIENCE, 31, e4413 (2022). (DOI: 10.1002/pro.4413) (abstract)

Insights into carbon monoxide oxidation in supercritical H2O/CO2 mixtures using reactive molecular dynamics simulations, MJ Fan and YJ Lu, JOURNAL OF SUPERCRITICAL FLUIDS, 189, 105727 (2022). (DOI: 10.1016/j.supflu.2022.105727) (abstract)

Atomic Research on the Diffusion Behavior, Mechanical Properties and Fracture Mechanism of Fe/Cu Solid-Liquid Interface, HY Zheng and JW Sun and N Guo and MJ Wang, COATINGS, 12, 1299 (2022). (DOI: 10.3390/coatings12091299) (abstract)

Applications of Molecular Dynamics Simulation in Protein Study, S Sinha and B Tam and S Wang, MEMBRANES, 12, 844 (2022). (DOI: 10.3390/membranes12090844) (abstract)

Mechanical Properties and Deformation Behavior of Superhard Lightweight Nanocrystalline Ceramics, B Jeong and S Lahkar and Q An and KM Reddy, NANOMATERIALS, 12, 3228 (2022). (DOI: 10.3390/nano12183228) (abstract)

Molecular Dynamics Simulation of Fe-Based Metal Powder Oxidation during Laser Powder Bed Fusion, Y Wang and XL Zhou, MATERIALS, 15, 6394 (2022). (DOI: 10.3390/ma15186394) (abstract)

Diffusio-osmosis of oil-CO2 mixture in inorganic nanopores, HW Zhang and D Moh and SH Wang and R Qiao, PHYSICS OF FLUIDS, 34, 092017 (2022). (DOI: 10.1063/5.0110741) (abstract)

Two-step annealing induced structural rejuvenation: A cause for memory effect in metallic glasses, KK Qiu and XD Wang and TD Xu and QP Cao and SQ Ding and DX Zhang and KA Beyer and JZ Jiang, MATERIALS TODAY PHYSICS, 27, 100824 (2022). (DOI: 10.1016/j.mtphys.2022.100824) (abstract)

Study of the inter-diffusion characteristics and cracking resistance of virgin-aged asphalt binders using molecular dynamics simulation, BY Cui and H Wang and XY Gu and DL Hu, CONSTRUCTION AND BUILDING MATERIALS, 351, 128968 (2022). (DOI: 10.1016/j.conbuildmat.2022.128968) (abstract)

High temperature stability and transport characteristics of hydrogen in alumina via multiscale computation, A Sundar and JG Yu and L Qi and MN Cinbiz, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 47, 32345-32357 (2022). (DOI: 10.1016/j.ijhydene.2022.07.123) (abstract)

Local structure analysis of disordered materials via contrast variation in scanning transmission electron microscopy, K Kimoto and M Shiga and S Kohara and J Kikkawa and O Cretu and Y Onodera and K Ishizuka, AIP ADVANCES, 12, 095219 (2022). (DOI: 10.1063/5.0104798) (abstract)

Supercritical transition mechanism of immiscible ethanol/hexadecane droplets, ZY Wang and WH Zhao and L Zhou and GQ Shu and HQ Wei, PHYSICS OF FLUIDS, 34, 092013 (2022). (DOI: 10.1063/5.0109638) (abstract)

Growth Mechanism of Ni-graphene Composite Coating on Mild Steel: A Combined Experimental and Molecular Dynamics Study, RY Zhang and X Xing and JG Liu and G Cui and ZL Li, INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE, 17, 220939 (2022). (DOI: 10.20964/2022.09.40) (abstract)

Lubrication of rough copper with few-layer graphene, JJ Bian and L Nicola, TRIBOLOGY INTERNATIONAL, 173, 107621 (2022). (DOI: 10.1016/j.triboint.2022.107621) (abstract)

Molecular simulations for improved process modeling of an acid gas removal unit, M Yiannourakou and X Rozanska and B Minisini and F de Meyer, FLUID PHASE EQUILIBRIA, 560, 113478 (2022). (DOI: 10.1016/j.fluid.2022.113478) (abstract)

Efficient Flexible Boundary Conditions for Long Dislocations, M Hodapp, COMMUNICATIONS IN COMPUTATIONAL PHYSICS, 32, 671-714 (2022). (DOI: 10.4208/cicp.OA-2021-0157) (abstract)

Structural lubricity of physisorbed gold clusters on graphite and its breakdown: Role of boundary conditions and contact lines, HY Gao and MH Muser, FRONTIERS IN CHEMISTRY, 10, 935008 (2022). (DOI: 10.3389/fchem.2022.935008) (abstract)

A computational study on the mechanical properties of Pentahexoctite single-layer: Combining DFT and classical molecular dynamics simulations, WHS Brandao and AL Aguiar and LA Ribeiro and DS Galvao and JM De Sousa, CHEMICAL PHYSICS, 563, 111686 (2022). (DOI: 10.1016/j.chemphys.2022.111686) (abstract)

A combined QTAIM, DFT and molecular dynamics study on the nanoscale dynamical and structural organization of imidazolium-based dicationic ionic liquids, ZO Memar and M Moosavi, JOURNAL OF MOLECULAR LIQUIDS, 365, 120186 (2022). (DOI: 10.1016/j.molliq.2022.120186) (abstract)

Significance of Antisolvents on Solvation Structures Enhancing Interfacial Chemistry in Localized High-Concentration Electrolytes, YZ Wu and AP Wang and Q Hu and HM Liang and H Xu and L Wang and XM He, ACS CENTRAL SCIENCE (2022). (DOI: 10.1021/acscentsci.2c00791) (abstract)

Systematics of vibrational properties of Au nanoparticles: a molecular dynamics approach, DS Bertoldi and AF Guillermet, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 21833-21840 (2022). (DOI: 10.1039/d2cp02486a) (abstract)

Intrinsic Zn Vacancies-Induced Wavelike Tunneling of Phonons and Ultralow Lattice Thermal Conductivity in Zintl Phase Sr2ZnSb2, C Wang and Q Wang and Q Zhang and C Chen and Y Chen, CHEMISTRY OF MATERIALS, 34, 7837-7844 (2022). (DOI: 10.1021/acs.chemmater.2c01430) (abstract)

Effect of interfacial vibrational coupling on surface wettability and water transport, Y Noh and NR Aluru, PHYSICAL REVIEW E, 106, 025106 (2022). (DOI: 10.1103/PhysRevE.106.025106) (abstract)

Molecular dynamics study of the penetration resistance of graphene woven fabrics membrane impacted by nanoparticles, N Mousavi and J Davoodi, COMPUTATIONAL MATERIALS SCIENCE, 214, 111766 (2022). (DOI: 10.1016/j.commatsci.2022.111766) (abstract)

Chemical ordering effect on the radiation resistance of a CoNiCrFeMn high-entropy alloy, YE Li and JP Du and PJ Yu and R Li and S Shinzato and P Qing and S Ogata, COMPUTATIONAL MATERIALS SCIENCE, 214, 111764 (2022). (DOI: 10.1016/j.commatsci.2022.111764) (abstract)

The strain-dependent interfacial thermal resistance at graphene-silicon interface under various deformation conditions, C Li and J Wang and YH Sheng and LA Yang and Y Su, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 198, 123383 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123383) (abstract)

The grain growth and grain boundary migrations during solid-phase sintering of Fe2O3: Experiments and simulations, Q Cheng and YZ Wang and JL Zhang and AN Conejo and ZJ Liu, CHEMICAL ENGINEERING SCIENCE, 262, 118038 (2022). (DOI: 10.1016/j.ces.2022.118038) (abstract)

Unraveling the temperature-dependent plastic deformation mechanisms of polycrystalline Ta implants through numerical analysis of grain boundary dynamics, A Kardani and A Montazeri and HM Urbassek, JOURNAL OF MATERIALS SCIENCE, 57, 16490-16506 (2022). (DOI: 10.1007/s10853-022-07637-3) (abstract)

Vapor Condensation on Bioinspired Hierarchical Nanostructured Surfaces with Hybrid Wettabilities, XB Dai and M Wang and JZ Zhang and GM Xin and XY Wang, LANGMUIR, 38, 11099-11108 (2022). (DOI: 10.1021/acs.langmuir.2c01796) (abstract)

Stabilizing the Unstable: Chromium Coating on NiMo Electrode for Enhanced Stability in Intermittent Water Electrolysis, LY Peng and J Min and A Bendavid and DW Chu and XY Lu and R Amal and ZJ Han, ACS APPLIED MATERIALS & INTERFACES, 14, 40822-40833 (2022). (DOI: 10.1021/acsami.2c09004) (abstract)

Heterostrain-enabled ultrahigh electrostrain in lead-free piezoelectric, W Feng and BC Luo and SS Bian and EK Tian and ZL Zhang and A Kursumovic and JL MacManus-Driscoll and XH Wang and LT Li, NATURE COMMUNICATIONS, 13, 5086 (2022). (DOI: 10.1038/s41467-022-32825-9) (abstract)

Evaluating the performance of ReaxFF potentials for sp(2) carbon systems (graphene, carbon nanotubes, fullerenes) and a new ReaxFF potential, ZG Fthenakis and ID Petsalakis and V Tozzini and NN Lathiotakis, FRONTIERS IN CHEMISTRY, 10, 951261 (2022). (DOI: 10.3389/fchem.2022.951261) (abstract)

Atomic insights into effects of temperature and grain diameter on the micro-deformation mechanism, mechanical properties and sluggish diffusion of nanocrystalline high-entropy alloys, J Jiang and WF Sun and N Luo, MATERIALS TODAY COMMUNICATIONS, 33, 104224 (2022). (DOI: 10.1016/j.mtcomm.2022.104224) (abstract)

High interfacial resistances of CH4 and CO2 transport through Metal- Organic framework 5 (MOF-5), JS Song and L Liu and Y Hong, SEPARATION AND PURIFICATION TECHNOLOGY, 301, 121895 (2022). (DOI: 10.1016/j.seppur.2022.121895) (abstract)

Deformation mechanisms and mechanical properties of nanocrystalline CuxNi100- x alloys during indentation using molecular dynamics, TN Vu and V Pham and TH Fang, MATERIALS TODAY COMMUNICATIONS, 33, 104282 (2022). (DOI: 10.1016/j.mtcomm.2022.104282) (abstract)

Modelling of track formation in nanocrystalline inclusions in Si3N4, RA Rymzhanov and AE Volkov and A Zhalmagambetova and A Zhumazhanova and V Skuratov and AK Dauletbekova and AT Akilbekov, JOURNAL OF APPLIED PHYSICS, 132, 085903 (2022). (DOI: 10.1063/5.0098432) (abstract)

Local collective dynamics at equilibrium BCC crystal-melt interfaces, X Zhang and WL Lu and Z Liang and YS Wang and ST Lv and HT Liang and BB Laird and Y Yang, JOURNAL OF CHEMICAL PHYSICS, 157, 084709 (2022). (DOI: 10.1063/5.0101348) (abstract)

Deep learning-based quasi-continuum theory for structure of confined fluids, HY Wu and NR Aluru, JOURNAL OF CHEMICAL PHYSICS, 157, 084121 (2022). (DOI: 10.1063/5.0096481) (abstract)

Carbonaceous soot dispersion characteristic and mechanism in lubricant with effect of dispersants by molecular dynamics simulation and experimental studies, JQ Shi and XB Yi and JY Wang and G Jin and Y Lu and HX Wu and XL Fan, CARBON, 200, 253-263 (2022). (DOI: 10.1016/j.carbon.2022.08.043) (abstract)

Partial disordering and homogeneous melting in multicomponent systems, GY Zhang and X Fan and Q Zhang and QK Li and Y Wu and M Li, ACTA MATERIALIA, 239, 118281 (2022). (DOI: 10.1016/j.actamat.2022.118281) (abstract)

Molecular dynamics of preferential adsorption in mixed alkali-halide electrolytes at graphene electrodes, J Dockal and M Lisal and F Moucka, JOURNAL OF CHEMICAL PHYSICS, 157, 084704 (2022). (DOI: 10.1063/5.0097425) (abstract)

A theoretical insight into phonon heat transport in graphene/biphenylene superlattice nanoribbons: a molecular dynamic study, O Farzadian and MZ Dehaghani and KV Kostas and AH Mashhadzadeh and C Spitas, NANOTECHNOLOGY, 33, 355705 (2022). (DOI: 10.1088/1361-6528/ac733e) (abstract)

Chromatin fiber breaks into clutches under tension and crowding, SM Liu and XC Lin and B Zhang, NUCLEIC ACIDS RESEARCH, 50, 9738-9747 (2022). (DOI: 10.1093/nar/gkac725) (abstract)

Unravelling physical origin of the Bauschinger effect in glassy polymers, PP Zhu and J Lin and R Xiao and HF Zhou, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 168, 105046 (2022). (DOI: 10.1016/j.jmps.2022.105046) (abstract)

A theoretical insight into the mechanical properties and phonon thermal conductivity of biphenylene network structure, AH Mashhadzadeh and MZ Dehaghani and F Molaie and S Fooladapanjeh and O Farzadian and C Spitas, COMPUTATIONAL MATERIALS SCIENCE, 214, 111761 (2022). (DOI: 10.1016/j.commatsci.2022.111761) (abstract)

Effect of GO agglomeration on the mechanical properties of graphene oxide and nylon 66 composites and micromechanical analysis, Q Chen and ZX Guo and F Cheng and GB Chai and YC Li and YB Luan and JG Liang, POLYMER COMPOSITES, 43, 8356-8367 (2022). (DOI: 10.1002/pc.27006) (abstract)

Interaction between two polyelectrolytes in monovalent aqueous salt solutions, X Yang and A Scacchi and H Vahid and M Sammalkorpi and T Ala-Nissila, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 21112-21121 (2022). (DOI: 10.1039/d2cp02066a) (abstract)

Size-dependent shape distributions of platinum nanoparticles, RK Ding and IMP Espinosa and D Loevlie and S Azadehranjbar and AJ Baker and G Mpourmpakis and A Martini and TDB Jacobs, NANOSCALE ADVANCES, 4, 3978-3986 (2022). (DOI: 10.1039/d2na00326k) (abstract)

Ultratough Hydrogen-Bond-Bridged Phosphorene Films, ZF Liu and HP Wang and HQ Cao and D Xie and C Li and HJ Yang and WQ Yao and AK Cheetham, ADVANCED MATERIALS, 34, 2203332 (2022). (DOI: 10.1002/adma.202203332) (abstract)

Roles of amorphous and crystalline regions in determining the optical and electronic properties of donor:acceptor systems comprising poly(3-hexylthiophene) embedded with nitrogen/sulfur-doped graphene quantum dots, D Mombru and M Romero and R Faccio and AW Mombru, POLYMER JOURNAL, 54, 1465-1476 (2022). (DOI: 10.1038/s41428-022-00694-0) (abstract)

A Deep Neural Network Interface Potential for Li-Cu Systems, GM Lai and JY Jiao and C Fang and RQ Zhang and XQ Xu and LY Sheng and Y Jiang and CY Ouyang and JX Zheng, ADVANCED MATERIALS INTERFACES, 9, 2201346 (2022). (DOI: 10.1002/admi.202201346) (abstract)

Tribochemistry of Graphene Oxide/Graphene Confined between Iron Oxide Substrates: Implications for Graphene-Based Lubricants, PJ Wang and FL Duan, ACS APPLIED NANO MATERIALS, 5, 12817-12825 (2022). (DOI: 10.1021/acsanm.2c02697) (abstract)

Why trans and not cis? - Molecular dynamics and DFT study on selective separation of dihaloethene isomers using perethylated pillar5arene, AS Priscilla and S Peters and C Ebenezer and E Varathan and RV Solomon, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 21812-21821 (2022). (DOI: 10.1039/d2cp02367a) (abstract)

A comprehensive picture of roughness evolution in organic crystalline growth: the role of molecular aspect ratio, JT Dull and XY Chen and HM Johnson and MC Otani and F Schreiber and P Clancy and BP Rand, MATERIALS HORIZONS, 9 (2022). (DOI: 10.1039/d2mh00854h) (abstract)

Simulations of graphite boronization: A molecular dynamics study of amorphization resulting from bombardment, A Rau and S Jubin and JR Vella and ID Kaganovich, FRONTIERS IN PHYSICS, 10, 933494 (2022). (DOI: 10.3389/fphy.2022.933494) (abstract)

Leveraging Theory for Enhanced Machine Learning, DJ Audus and A McDannald and B DeCost, ACS MACRO LETTERS (2022). (DOI: 10.1021/acsmacrolett.2c00369) (abstract)

Linking inherent anisotropy with liquefaction phenomena of granular materials by means of DEM analysis, M Otsubo and S Chitravel and R Kuwano and KJ Hanley and H Kyokawa and J Koseki, SOILS AND FOUNDATIONS, 62, 101202 (2022). (DOI: 10.1016/j.sandf.2022.101202) (abstract)

Highly-selective MOF-303 membrane for alcohol dehydration, JY Lai and TY Wang and CL Zou and JJ Chen and LC Lin and DY Kang, JOURNAL OF MEMBRANE SCIENCE, 661, 120879 (2022). (DOI: 10.1016/j.memsci.2022.120879) (abstract)

Temperature Effects in Flexible Adsorption Processes for Amorphous Microporous Polymers, WJ Morgan and DM Anstine and CM Colina, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 6354-6365 (2022). (DOI: 10.1021/acs.jpcb.2c04543) (abstract)

Impact of Polydopamine Nanoparticle Surface Pattern and Roughness on Interactions with Poly(ethylene glycol) in Aqueous Solution: A Multiscale Modeling and Simulation Study, U Kapoor and A Jayaraman, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 6301-6313 (2022). (DOI: 10.1021/acs.jpcb.2c03151) (abstract)

Computational Modeling of Molecular Mechanics for the Experimentally Inclined, AT Kleinschmidt and AX Chen and TA Pascal and DJ Lipomi, CHEMISTRY OF MATERIALS, 34, 7620-7634 (2022). (DOI: 10.1021/acs.chemmater.2c00292) (abstract)

Graphene Oxide-Induced Substantial Strengthening of High-Entropy Alloy Revealed by Micropillar Compression and Molecular Dynamics Simulation, W Zhang and HC Xie and ZC Ma and HW Zhao and LQ Ren, RESEARCH, 2022, 9839403 (2022). (DOI: 10.34133/2022/9839403) (abstract)

Shining (Infrared) Light on the Hofmeister Series: Driving Forces for Changes in the Water Vibrational Spectra in Alkali-Halide Salt Solutions, AK Borkowski and WH Thompson, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 6700-6712 (2022). (DOI: 10.1021/acs.jpcb.2c03957) (abstract)

Coarse-Graining of Imaginary Time Feynman Path Integrals: Inclusion of Intramolecular Interactions and Bottom-up Force-Matching, WH Ryu and GA Voth, JOURNAL OF PHYSICAL CHEMISTRY A, 126, 6004-6019 (2022). (DOI: 10.1021/acs.jpca.2c04349) (abstract)

Measuring Local Atomic Structure Variations through the Depth of Ultrathin (< 20 nm) ALD Aluminum Oxide: Implications for Lithium-Ion Batteries, NC Paranamana and R Gettler and H Koenig and S Montgomery- Smith and XQ He and MJ Young, ACS APPLIED NANO MATERIALS, 5, 12582-12591 (2022). (DOI: 10.1021/acsanm.2c02312) (abstract)

Plasma-assisted self-assembled monolayers for reducing thermal resistance across graphite films/polymer interfaces, YX Zhang and T Liang and ZQ Ye and S Gao and M Han and XL Zeng and P Zhang, COMPOSITES SCIENCE AND TECHNOLOGY, 229, 109690 (2022). (DOI: 10.1016/j.compscitech.2022.109690) (abstract)

Manipulating the percolated network of nanorods in polymer matrix by adding non-conductive nanospheres: A molecular dynamics simulation, HY Wu and RB Ma and YM Wang and XY Zhao and LQ Zhang and YY Gao, COMPOSITES SCIENCE AND TECHNOLOGY, 229, 109694 (2022). (DOI: 10.1016/j.compscitech.2022.109694) (abstract)

Dynamic and kinetic properties of point defects in gamma U-10Mo: a molecular dynamics study, A Ullah and QY Wang and YS Song, RADIATION EFFECTS AND DEFECTS IN SOLIDS (2022). (DOI: 10.1080/10420150.2022.2113079) (abstract)

Physical Insight into the Conditions Required in the Solid-Phase Molecular Self-Assembly of SDS Revealed by Coarse-Grained Molecular Dynamics Simulation, XY Dou and HJ Jin and TY Wu and JB Huang and B Zhang and ZR Liu and T Chen and Y Yan, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 6345-6353 (2022). (DOI: 10.1021/acs.jpcb.2c04421) (abstract)

Effect of anisotropy on the formation of active particle films, TC Rebocho and M Tasinkevych and CS Dias, PHYSICAL REVIEW E, 106, 024609 (2022). (DOI: 10.1103/PhysRevE.106.024609) (abstract)

Geometrically necessary dislocation fingerprints of dislocation loop absorption at grain boundaries, LM Woryk and SC He and EM Hopkins and CY Hung and J Han and DJ Srolovitz and J Marian and ML Taheri, PHYSICAL REVIEW MATERIALS, 6, 083804 (2022). (DOI: 10.1103/PhysRevMaterials.6.083804) (abstract)

Rapid water dynamics structures the OH-stretching spectra of solitary water in ionic liquids and dipolar solvents, S Palchowdhury and K Mukherjee and M Maroncelli, JOURNAL OF CHEMICAL PHYSICS, 157, 084502 (2022). (DOI: 10.1063/5.0107348) (abstract)

ELECTRODE: An electrochemistry package for atomistic simulations, LJV Ahrens-Iwers and M Janssen and SR Tee and RH Meissner, JOURNAL OF CHEMICAL PHYSICS, 157, 084801 (2022). (DOI: 10.1063/5.0099239) (abstract)

Computational Design of Extraordinarily Stable Peptide Structures through Side-Chain-Locked Knots, HQ Zhu and FJ Tian and L Sun and YJ Zhu and QY Qiu and L Dai, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13, 7741-7748 (2022). (DOI: 10.1021/acs.jpclett.2c023857741J) (abstract)

Controlling the Mobility of Ionic Liquids in the Nanopores of MOFs by Adjusting the Pore Size: From Conduction Collapse by Mutual Pore Blocking to Unhindered Ion Transport, ZJ Zhang and MD Liu and C Li and W Wenzel and L Heinke, SMALL, 18, 2200602 (2022). (DOI: 10.1002/smll.202200602) (abstract)

Oriented Thiophene-Extended Benzotrithiophene Covalent Organic Framework Thin Films: Directional Electrical Conductivity, L Frey and JF Pohls and M Hennemann and A Mahringer and S Reuter and T Clark and RT Weitz and DD Medina, ADVANCED FUNCTIONAL MATERIALS, 32, 2205949 (2022). (DOI: 10.1002/adfm.202205949) (abstract)

Role of Charge Content in the Two-Step Deswelling of Poly(N-isopropylacrylamide)-Based Microgels, R Elancheliyan and G Del Monte and E Chauveau and S Sennato and E Zaccarelli and D Truzzolillo, MACROMOLECULES, 55, 7526-7539 (2022). (DOI: 10.1021/acs.macromol.2c00995) (abstract)

Effect of Tethering Anions in Block Copolymer Electrolytes via Molecular Dynamics Simulations, MD Fan and KH Shen and LM Hall, MACROMOLECULES, 55, 7945-7955 (2022). (DOI: 10.1021/acs.macromol.2c01309) (abstract)

Brittle-ductile transition and nano-surface generation in diamond turning of single-crystal germanium, GQ Zhang and JH Han and YB Chen and JP Wang and HT Wang, JOURNAL OF MANUFACTURING PROCESSES, 82, 628-645 (2022). (DOI: 10.1016/j.jmapro.2022.08.028) (abstract)

Diminished Diffusion in the Aged Hydrated Gels of Irradiated Borosilicate Glasses, AM Jan and NMA Krishnan, JOURNAL OF PHYSICAL CHEMISTRY C (2022). (DOI: 10.1021/acs.jpcc.2c04623) (abstract)

Cohesion properties and irradiation tolerance of W-Fe graded interfaces from molecular dynamics simulation, L Chen and Q Wang and L Wang and HR Gong, JOURNAL OF NUCLEAR MATERIALS, 570, 153986 (2022). (DOI: 10.1016/j.jnucmat.2022.153986) (abstract)

Controllable and Gradient Wettability of Bilayer Two-Dimensional Materials Regulated by Interlayer Distance, HF Ye and CG Yin and J Wang and YG Zheng, ACS APPLIED MATERIALS & INTERFACES (2022). (DOI: 10.1021/acsami.2c08282) (abstract)

Investigation of fullerene motion on thermally activated gold substrates with different shapes, A Shamloo and MA Bakhtiari and M Tohidloo and S Seifi, SCIENTIFIC REPORTS, 12, 14397 (2022). (DOI: 10.1038/s41598-022-18730-7) (abstract)

Anisotropic thermal transport in twisted bilayer graphene, WX Liu and Y Hong and JC Zhang and YA Yue, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 21722-21728 (2022). (DOI: 10.1039/d2cp01896a) (abstract)

Mechanical behavior and micro-mechanism of carbon nanotube networks under friction, TX Hu and GA Qian and XQ Wu and C Wang, CARBON, 200, 108-115 (2022). (DOI: 10.1016/j.carbon.2022.08.042) (abstract)

Controlled growth of large-area monolayer graphene on Ni (110) facet: Insight from molecular dynamics simulation, SD Chen and QS Bai and HF Wang and YH Dou and WM Guo, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 144, 115465 (2022). (DOI: 10.1016/j.physe.2022.115465) (abstract)

Penetration of linear chains into semiflexible knotted rings in linear- ring blends, FC Guo and JX Wu and ZY Yang and K Li and LX Zhang, POLYMER, 256, 125248 (2022). (DOI: 10.1016/j.polymer.2022.125248) (abstract)

Effect of irradiation defects on the plastic slip of 112 grain boundary: Atomic scale study, N Kvashin and D Terentyev and A Serra and N Anento, COMPUTATIONAL MATERIALS SCIENCE, 214, 111739 (2022). (DOI: 10.1016/j.commatsci.2022.111739) (abstract)

Microstructure evolution of Si nanoparticles during the melting process: Insights from molecular dynamics simulation, TH Gao and Z Zhang and Q Chen and J Huang and LX Li and Q Xie and QQ Xiao and Y Gao and YT Liu, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 152, 107038 (2022). (DOI: 10.1016/j.mssp.2022.107038) (abstract)

Energy storage under high-rate compression of single crystal tantalum, JC Stimac and N Bertin and JK Mason and VV Bulatov, ACTA MATERIALIA, 239, 118253 (2022). (DOI: 10.1016/j.actamat.2022.118253) (abstract)

Mechanical properties, failure mechanisms, and scaling laws of bicontinuous nanoporous metallic glasses, C Liu and SY Yuan and J Im and FPJ de Barros and SF Masri and PS Branicio, ACTA MATERIALIA, 239, 118255 (2022). (DOI: 10.1016/j.actamat.2022.118255) (abstract)

Patterns in 2D core-softened systems: From sphere to dumbbell colloids, TPO Nogueira and JR Bordin, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 605, 128048 (2022). (DOI: 10.1016/j.physa.2022.128048) (abstract)

Efficient lattice Green's function method for bounded domain problems, A Gupta and M Hodapp and WA Curtin, INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING, 123, 5854-5883 (2022). (DOI: 10.1002/nme.7091) (abstract)

Critical Percolation Threshold for Solvation-Site Connectivity in Polymer Electrolyte Mixtures br, D Sharon and CT Deng and P Bennington and MA Webb and SN Patel and JJ de Pablo and PF Nealey, MACROMOLECULES, 55, 7212-7221 (2022). (DOI: 10.1021/acs.macromol.2c00988) (abstract)

Numerical simulation of functioning a silicene anode of a lithium-ion battery, AY Galashev, JOURNAL OF COMPUTATIONAL SCIENCE, 64, 101835 (2022). (DOI: 10.1016/j.jocs.2022.101835) (abstract)

Development of a monoethanolamine/n-butanol biphasic solution with tunable phase separation for CO2 absorption via combined experimental and computational study: Role of solvation environment, phase separation mechanism, QL Luo and SM Hong and HX Gao and YY Li and N Wang and GS Hwang and B Yoon and ZW Liang, SEPARATION AND PURIFICATION TECHNOLOGY, 301, 121861 (2022). (DOI: 10.1016/j.seppur.2022.121861) (abstract)

Ultralong mean free path phonons in HKUST-1 and their scattering by water adsorbates, HZ Fan and C Yang and YG Zhou, PHYSICAL REVIEW B, 106, 085417 (2022). (DOI: 10.1103/PhysRevB.106.085417) (abstract)

Metal-organic framework MIL-100(Fe) as a promising sensor for COVID-19 biomarkers detection, N Yodsin and K Sriphumrat and P Mano and K Kongpatpanich and S Namuangruk, MICROPOROUS AND MESOPOROUS MATERIALS, 343, 112187 (2022). (DOI: 10.1016/j.micromeso.2022.112187) (abstract)

Stacking and Twisting of Freestanding Complex Oxide Thin Films, Y Li and C Xiang and FM Chiabrera and S Yun and HW Zhang and DJ Kelly and RT Dahm and CKR Kirchert and TE Le Cozannet and F Trier and DV Christensen and TJ Booth and SB Simonsen and S Kadkhodazadeh and TS Jespersen and N Pryds, ADVANCED MATERIALS, 34, 2203187 (2022). (DOI: 10.1002/adma.202203187) (abstract)

Molecular Simulations of Thermomechanical Properties of Epoxy- Amine Resins, M Orselly and J Devemy and A Bouvet-Marchand and A Dequidt and C Loubat and P Malfreyt, ACS OMEGA, 7, 30040-30050 (2022). (DOI: 10.1021/acsomega.2c03071) (abstract)

Conduction Mechanism in Graphene Oxide Membranes with Varied Water Content: From Proton Hopping Dominant to Ion Diffusion Dominant, L Zhang and Z Liu and CX Yang and VG Sakai and M Tyagi and L Hong, ACS NANO, 16, 13771-13782 (2022). (DOI: 10.1021/acsnano.2c00686) (abstract)

Nanoconfinement matters in humidified CO2 interaction with metal silicates, S Zare and KMS Uddin and A Funk and QRS Miller and MJA Qomi, ENVIRONMENTAL SCIENCE-NANO, 9, 3766-3779 (2022). (DOI: 10.1039/d2en00148a) (abstract)

Atomistic scale behaviors of intergranular crack propagation along twist grain boundary in iron under dynamic loading, ZF Zhao and B Safaei and YF Wang and YW Liu and FL Chu and YG Wei, ENGINEERING FRACTURE MECHANICS, 273, 108731 (2022). (DOI: 10.1016/j.engfracmech.2022.108731) (abstract)

Effectiveness of surface treatment on rubber particles towards compressive strength of rubber concrete: A numerical study on rubber- cement interface, JT Kang and YS Liu and JL Yuan and CP Chen and L Wang and ZC Yu, CONSTRUCTION AND BUILDING MATERIALS, 350, 128820 (2022). (DOI: 10.1016/j.conbuildmat.2022.128820) (abstract)

Subsurface damage minimization of KDP crystals, SY Yang and LC Zhang and ZH Wu, APPLIED SURFACE SCIENCE, 604, 154592 (2022). (DOI: 10.1016/j.apsusc.2022.154592) (abstract)

Hydrogen-enhanced grain boundary vacancy stockpiling causes transgranular to intergranular fracture transition, Y Ding and HY Yu and MC Lin and K Zhao and SB Xiao and A Vinogradov and LJ Qiao and M Ortiz and JY He and ZL Zhang, ACTA MATERIALIA, 239, 118279 (2022). (DOI: 10.1016/j.actamat.2022.118279) (abstract)

SAFARI-A low and hyperthermal energy ion scattering simulation, PR Johnson and CE Sosolik, COMPUTER PHYSICS COMMUNICATIONS, 280, 108479 (2022). (DOI: 10.1016/j.cpc.2022.108479) (abstract)

Study on phonon lifetime in bulk silicon-germanium through observation of acoustic phonon spectra broadening by inelastic x-ray scattering, R Yokogawa and Y Arai and I Yonenaga and M Tomita and SYY Chung and H Uchiyama and T Watanabe and A Ogura, APPLIED PHYSICS LETTERS, 121, 082105 (2022). (DOI: 10.1063/5.0095774) (abstract)

Graphene/biphenylene heterostructure: Interfacial thermal conduction and thermal rectification, K Ren and Y Chen and HS Qin and WL Feng and G Zhang, APPLIED PHYSICS LETTERS, 121, 082203 (2022). (DOI: 10.1063/5.0100391) (abstract)

Structural and electrocatalytic properties of copper clusters: A study via deep learning and first principles, XN Wang and HD Wang and QQ Luo and JL Yang, JOURNAL OF CHEMICAL PHYSICS, 157, 074304 (2022). (DOI: 10.1063/5.0100505) (abstract)

Investigation of membrane fouling phenomenon using molecular dynamics simulations: A review, YQ Ma and JW Chew, JOURNAL OF MEMBRANE SCIENCE, 661, 120874 (2022). (DOI: 10.1016/j.memsci.2022.120874) (abstract)

Studying the effects of hydrogen on dislocation mobility and multiplication in nickel by phase-field method, ZQ Zheng and S Liang and MS Huang and L Zhao and YX Zhu and ZH Li, MECHANICS OF MATERIALS, 173, 104443 (2022). (DOI: 10.1016/j.mechmat.2022.104443) (abstract)

Rapid mechanical property prediction and de novo design of three- dimensional spider webs through graph and GraphPerceiver neural networks, W Lu and ZZ Yang and MJ Buehler, JOURNAL OF APPLIED PHYSICS, 132, 074703 (2022). (DOI: 10.1063/5.0097589) (abstract)

Effects of undercooling on atomic crystallization behaviors and growth mechanisms of pure metals, ZZ Yan and B Xu and FF Wang and JF Li and LT Kong, JOURNAL OF APPLIED PHYSICS, 132, 075301 (2022). (DOI: 10.1063/5.0098537) (abstract)

Effect of amorphous phase on the migration mechanism of basal/prismatic interface in Mg alloys, R Shi and HY Song and L Han, JOURNAL OF APPLIED PHYSICS, 132, 081104 (2022). (DOI: 10.1063/5.0097648) (abstract)

Strain-dependent elastic asymmetry of alkylthiol-coated gold superlattices: An atomistic molecular dynamics study, XP Liu and KZ Xu and Y Ni and P Lu and GF Wang and LH He, JOURNAL OF APPLIED PHYSICS, 132, 075104 (2022). (DOI: 10.1063/5.0091345) (abstract)

Inelastic phonon transport across atomically sharp metal/semiconductor interfaces, QS Li and F Liu and S Hu and HF Song and SS Yang and HL Jiang and T Wang and YK Koh and CY Zhao and FY Kang and JQ Wu and XK Gu and B Sun and XQ Wang, NATURE COMMUNICATIONS, 13, 4901 (2022). (DOI: 10.1038/s41467-022-32600-w) (abstract)

Manipulating the mechanical properties of cis-polyisoprene nanocomposites via molecular dynamics simulation, QH Chen and WH Huang and PW Duan and TK Yue and LQ Zhang and XH Wu and J Liu, POLYMER, 256, 125233 (2022). (DOI: 10.1016/j.polymer.2022.125233) (abstract)

Improving electric field strength of interfacial electric double layer and cycle stability of Li-ion battery via LiCl additive, P Wang and JJ Zhang and F Xu and J Wang and JN Li and Y Shen and CL Li and XC Cui and SY Li, ELECTROCHIMICA ACTA, 429, 141060 (2022). (DOI: 10.1016/j.electacta.2022.141060) (abstract)

Cryogenic thermal cycling rejuvenation in metallic glasses: Structural and mechanical assessment, N Amigo, JOURNAL OF NON-CRYSTALLINE SOLIDS, 596, 121850 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121850) (abstract)

Diffusion and thermo-driven migration of silver, palladium, and ruthenium nanoparticles in cubic SiC matrix using molecular dynamics, Q Wang and N Gui and XX Zhang and XT Yang and JY Tu and SY Jiang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 197, 123359 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123359) (abstract)

Molecular simulation study on CO2 separation performance of GO/ionic liquid membrane, XS Meng and TM Fang and GH Zhou and P Wang and XM Liu, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 197, 123360 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123360) (abstract)

Boron carbide nanopillars under impact loading: Mechanical response and amorphous bands formation mechanism, XM Li and XY Yang and H Mei and LS Liu and S Xu and JY Zhang, COMPUTATIONAL MATERIALS SCIENCE, 214, 111746 (2022). (DOI: 10.1016/j.commatsci.2022.111746) (abstract)

Thermodynamic and mass transport properties of R1234ze(E) and R32 mixtures at the liquid-vapor interface: A molecular dynamics study, SY Cai and XX Li and L Yu and L Zhang and ER Huo, JOURNAL OF MOLECULAR LIQUIDS, 365, 120112 (2022). (DOI: 10.1016/j.molliq.2022.120112) (abstract)

Investigation of the effect of Berkovich and Cube Corner indentations on the mechanical behavior of fused silica using molecular dynamics and finite element simulation, H Liang and S Saber-Samandari and MYPM Yusof and MHM Esfahani and M Shahgholi and M Hekmatifar and R Sabetvand and A Khandan and D Toghraie, CERAMICS INTERNATIONAL, 48, 28781-28789 (2022). (DOI: 10.1016/j.ceramint.2021.12.201) (abstract)

Accurate large-scale simulations of siliceous zeolites by neural network potentials, A Erlebach and P Nachtigall and L Grajciar, NPJ COMPUTATIONAL MATERIALS, 8, 174 (2022). (DOI: 10.1038/s41524-022-00865-w) (abstract)

Atomistic Simulation Informs Interface Engineering of Nanoscale LiCoO2, S Dahl and T Aoki and A Banerjee and BP Uberuaga and RHR Castro, CHEMISTRY OF MATERIALS, 34, 7788-7798 (2022). (DOI: 10.1021/acs.chemmater.2c01246) (abstract)

Solution properties of spherical gold nanoparticles with grafted DNA chains from simulation and theory, F Vargas-Lara and FW Starr and JF Douglas, NANOSCALE ADVANCES, 4, 4144-4161 (2022). (DOI: 10.1039/d2na00377e) (abstract)

A novel method to predict nanofilm morphology on arbitrary- topographical substrate, Y Ma and B Ding and YL Chen and DS Wen, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 232, 107621 (2022). (DOI: 10.1016/j.ijmecsci.2022.107621) (abstract)

Fluctuations and power-law scaling of dry, frictionless granular rheology near the hard-particle limit, AP Santos and I Srivastava and LE Silbert and JB Lechman and GS Grest, PHYSICAL REVIEW FLUIDS, 7, 084303 (2022). (DOI: 10.1103/PhysRevFluids.7.084303) (abstract)

High-order harmonic generation in semiconductors driven at near- and mid-infrared wavelengths, D Freeman and A Kheifets and S Yamada and A Yamada and K Yabana, PHYSICAL REVIEW B, 106, 075202 (2022). (DOI: 10.1103/PhysRevB.106.075202) (abstract)

Transient nature of fast relaxation in metallic glass, L Zella and J Moon and D Keffer and T Egami, ACTA MATERIALIA, 239, 118254 (2022). (DOI: 10.1016/j.actamat.2022.118254) (abstract)

An atomistic study of the thermal and anti-thermal behavior of incoherent twin step migration under an elastic energy driving force, TT He and HX Xie and GB Wei and GH Lu, COMPUTATIONAL MATERIALS SCIENCE, 214, 111748 (2022). (DOI: 10.1016/j.commatsci.2022.111748) (abstract)

Determination of layer charge density in expandable phyllosilicates with alkylammonium ions: A combined experimental and theoretical assessment of the method, B Lanson and P Mignon and M Velde and A Bauer and M Lanson and N Findling and CP del Valle, APPLIED CLAY SCIENCE, 229, 106665 (2022). (DOI: 10.1016/j.clay.2022.106665) (abstract)

Overcoming strength-ductility trade-off in high-entropy alloys by tuning chemical short-range order and grain size, S Guo and S Sui and M Wang and XH Hao and H Chen and CZ Wang and BX Huang and X Lin, INTERMETALLICS, 150, 107693 (2022). (DOI: 10.1016/j.intermet.2022.107693) (abstract)

High-performance piezoelectric composites via beta phase programming, YJ Su and WX Li and XX Cheng and YH Zhou and S Yang and X Zhang and CX Chen and TN Yang and H Pan and GZ Xie and GR Chen and X Zhao and X Xiao and B Li and HL Tai and YD Jiang and LQ Chen and F Li and J Chen, NATURE COMMUNICATIONS, 13, 4867 (2022). (DOI: 10.1038/s41467-022-32518-3) (abstract)

Mechanical and thermal properties of carbon-based low-dimensional materials, AL Eaton and M Fielder and AK Nair, MRS BULLETIN (2022). (DOI: 10.1557/s43577-022-00325-2) (abstract)

Manipulating Conjugated Polymer Backbone Dynamics through Controlled Thermal Cleavage of Alkyl Side Chains, HY Zhao and JJ Shanahan and S Samson and ZF Li and GR Ma and N Prine and LK Galuska and YF Wang and WJ Xia and W You and XD Gu, MACROMOLECULAR RAPID COMMUNICATIONS, 43, 2200533 (2022). (DOI: 10.1002/marc.202200533) (abstract)

Continuum Modeling with Functional Lennard-Jones Parameters for Methane Storage inside Various Carbon Nanostructures, K Stevens and N Thamwattana and T Tran-Duc, ACS OMEGA, 7, 29773-29786 (2022). (DOI: 10.1021/acsomega.2c02485) (abstract)

Phase Volume Fraction-Dependent Strengthening in a Nano- Laminated Dual-Phase High-Entropy Alloy, C Huang and Y Yao and SH Chen, ACS OMEGA, 7, 29675-29683 (2022). (DOI: 10.1021/acsomega.2c02027) (abstract)

FieldPerceiver: Domain agnostic transformer model to predict multiscale physical fields and nonlinear material properties through neural ologs, MJ Buehler, MATERIALS TODAY, 57, 9-25 (2022). (DOI: 10.1016/j.mattod.2022.05.020) (abstract)

JAX-ReaxFF: A Gradient-Based Framework for Fast Optimization of Reactive Force Fields, MC Kaymak and A Rahnamoun and KA O'Hearn and ACT van Duin and KMM Jr and HM Aktulga, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022). (DOI: 10.1021/acs.jctc.2c00363) (abstract)

Concentration dependent interfacial chemistry of the NaOH(aq): gibbsite interface, W Liu and M Pouvreau and AG Stack and XN Yang and AE Clark, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 20998-21008 (2022). (DOI: 10.1039/d2cp01997c) (abstract)

Functional complexed zincate ions enable dendrite-free long cycle alkaline zinc-based flow batteries, LP Zhi and TY Li and XQ Liu and ZZ Yuan and XF Li, NANO ENERGY, 102, 107697 (2022). (DOI: 10.1016/j.nanoen.2022.107697) (abstract)

A multiscale approach to modeling the frictional behavior of the materials produced by additive manufacturing technologies, A Smolin and E Shilko and A Grigoriev and E Moskvichev and A Fillipov and N Shamarin and A Dmitriev and A Nikonov and E Kolubaev, CONTINUUM MECHANICS AND THERMODYNAMICS (2022). (DOI: 10.1007/s00161-022-01135-2) (abstract)

Solvation Structure, Dynamics, and Charge Transfer Kinetics of Cu2+ and Cu+ in Choline Chloride Ethylene Glycol Electrolytes, Y Zhang and JM Klein and R Akolkar and BE Gurkan and EJ Maginn, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c04798) (abstract)

Stability and distortion of fcc LaH10 with path-integral molecular dynamics, KK Ly and DM Ceperley, PHYSICAL REVIEW B, 106, 054106 (2022). (DOI: 10.1103/PhysRevB.106.054106) (abstract)

Epoxy composite with metal-level thermal conductivity achieved by synergistic effect inspired by lamian noodles, MH Li and LH Li and YP Chen and Y Qin and XZ Wei and XD Kong and ZB Zhang and SY Xiong and H Do and JC Greer and ZB Pan and XX Shui and T Cai and W Dai and K Nishimura and CT Lin and N Jiang and JH Yu, COMPOSITES SCIENCE AND TECHNOLOGY, 228, 109677 (2022). (DOI: 10.1016/j.compscitech.2022.109677) (abstract)

Local Thermodynamic Description of Isothermal Single-Phase Flow in Simple Porous Media, O Galteland and MT Rauter and MS Bratvold and TT Trinh and D Bedeaux and S Kjelstrup, TRANSPORT IN POROUS MEDIA, 145, 153-173 (2022). (DOI: 10.1007/s11242-022-01844-x) (abstract)

Individual cascade annealing in BCC tungsten: effects of size and spatial distributions of defects, LM Wei and CG Zhang and QR Zheng and Z Zeng and YG Li, RSC ADVANCES, 12, 23176-23182 (2022). (DOI: 10.1039/d2ra04138c) (abstract)

Collisions between CO, CO2, H2O and Ar ice nanoparticles compared by molecular dynamics simulation, ML Nietiadi and Y Rosandi and EM Bringa and HM Urbassek, SCIENTIFIC REPORTS, 12, 13858 (2022). (DOI: 10.1038/s41598-022-18039-5) (abstract)

Room temperature bilayer water structures on a rutile TiO2(110) surface: hydrophobic or hydrophilic?, MY Qu and G Huang and XY Liu and XC Nie and CH Qi and HB Wang and J Hu and HP Fang and Y Gao and WT Liu and JS Francisco and CL Wang, CHEMICAL SCIENCE, 13, 10546-10554 (2022). (DOI: 10.1039/d2sc02047e) (abstract)

Molecular dynamics simulations for mechanical properties of the monolayer PtS2 with line defect, X Chang and YY Ji and MM Jia and HC Li, COMPUTATIONAL MATERIALS SCIENCE, 214, 111734 (2022). (DOI: 10.1016/j.commatsci.2022.111734) (abstract)

Towards predictive design of electrolyte solutions by accelerating ab initio simulation with neural networks, JJ Zhang and J Pagotto and TT Duignan, JOURNAL OF MATERIALS CHEMISTRY A, 10, 19560-19571 (2022). (DOI: 10.1039/d2ta02610d) (abstract)

Fluid flow at interfaces driven by thermal gradients, P Anzini and Z Filiberti and A Parola, PHYSICAL REVIEW E, 106, 024116 (2022). (DOI: 10.1103/PhysRevE.106.024116) (abstract)

A novel atomic J-integral concept beyond conventional fracture mechanics, PF Jia and K Huang and HJ Yu and T Shimada and LC Guo and T Kitamura, THEORETICAL AND APPLIED FRACTURE MECHANICS, 121, 103531 (2022). (DOI: 10.1016/j.tafmec.2022.103531) (abstract)

Nano-sized single-asperity friction behavior: Insight from molecular dynamics simulations, WZ Xie and C Liu and GC Huang and DX Jiang and JF Jin, EUROPEAN JOURNAL OF MECHANICS A-SOLIDS, 96, 104760 (2022). (DOI: 10.1016/j.euromechsol.2022.104760) (abstract)

Homogeneous ice nucleation in an ab initio machine-learning model of water, PM Piaggi and J Weis and AZ Panagiotopoulos and PG Debenedetti and R Car, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 119, e2207294119 (2022). (DOI: 10.1073/pnas.2207294119) (abstract)

Understanding of water desalination in two-dimensional porous membrane via molecular dynamics, JX Liu and XH Liu and WQ Tao and Z Li and H Xu, JOURNAL OF MOLECULAR LIQUIDS, 360, 119408 (2022). (DOI: 10.1016/j.molliq.2022.1194080) (abstract)

Atomistic simulation of phonon heat transport across metallic vacuum nanogaps, YY Guo and C Adessi and M Cobian and S Merabia, PHYSICAL REVIEW B, 106, 085403 (2022). (DOI: 10.1103/PhysRevB.106.085403) (abstract)

Molecular dynamics study of nanoscale boiling on double layered porous meshed surfaces with gradient porosity, S Ahmad and SA Khan and HM Ali and XY Huang and JY Zhao, APPLIED NANOSCIENCE, 12, 2997-3006 (2022). (DOI: 10.1007/s13204-022-02568-6) (abstract)

Nanoscale Diamane Spiral Spring for High Mechanical Energy Storage, HF Zhan and B Dong and G Zhang and CF Lu and YT Gu, SMALL, 18, 2203887 (2022). (DOI: 10.1002/smll.202203887) (abstract)

Lamellar Domain Spacing of Symmetric Linear, Ring, and Four-Arm- Star Block Copolymer Blends, T Murashima and T Kawakatsu and K Hagita, MACROMOLECULES, 55, 8021-8031 (2022). (DOI: 10.1021/acs.macromol.2c00500) (abstract)

Janus Nanoparticle and Surfactant Effects on Oil Drop Migration in Water under Shear, TXD Nguyen and S Razavi and DV Papavassiliou, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 6314-6323 (2022). (DOI: 10.1021/acs.jpcb.2c03670) (abstract)

Molecular Dynamics Simulation of the Nascent Polyethylene Crystallization in Confined Space: Nucleation and Lamella Orientation, SY Chen and W Chen and Y Ren and JY Sun and JD Wang and YR Yang, MACROMOLECULES, 55, 7368-7379 (2022). (DOI: 10.1021/acs.macromol.2c01098) (abstract)

Strengthening effect of high-entropy alloys endowed by monolayer graphene, HC Xie and ZC Ma and W Zhang and HW Zhao and LQ Ren, MATERIALS TODAY PHYSICS, 27, 100800 (2022). (DOI: 10.1016/j.mtphys.2022.100800) (abstract)

Friction-induced motion evolution of reduced graphene oxide-Al2O3 at contact interface to achieve superior lubrication performance, CL Wang and JL Sun and JQ He and CL Ge, APPLIED SURFACE SCIENCE, 604, 154479 (2022). (DOI: 10.1016/j.apsusc.2022.154479) (abstract)

The origin of jerky dislocation motion in high-entropy alloys, D Utt and S Lee and YL Xing and H Jeong and A Stukowski and SH Oh and G Dehm and K Albe, NATURE COMMUNICATIONS, 13, 4777 (2022). (DOI: 10.1038/s41467-022-32134-1) (abstract)

Bond-order potential for the surface-terminated titanium carbide MXene monolayers Tin+1CnTx (n=1, 2, or 3; T = -O or -F), G Plummer and S Thomas and MA Zaeem and GJ Tucker, PHYSICAL REVIEW B, 106, 054105 (2022). (DOI: 10.1103/PhysRevB.106.054105) (abstract)

Fracture of silicate glasses: Microcavities and correlations between atomic-level properties, Z Zhang and S Ispas and W Kob, PHYSICAL REVIEW MATERIALS, 6, 085601 (2022). (DOI: 10.1103/PhysRevMaterials.6.085601) (abstract)

Statistical perspective on embrittling potency for intergranular fracture, ME Fernandez and R Dingreville and DE Spearot, PHYSICAL REVIEW MATERIALS, 6, 083602 (2022). (DOI: 10.1103/PhysRevMaterials.6.083602) (abstract)

Anomalous bond softening mediated by strain-induced Friedel-like oscillations in a BC2N superlattice, TF Xu and ZR Liu and D Legut and RF Zhang, PHYSICAL REVIEW B, 106, L060101 (2022). (DOI: 10.1103/PhysRevB.106.L060101) (abstract)

Computational Design of Extraordinarily Stable Peptide Structures through Side-Chain-Locked Knots, HQ Zhu and FJ Tian and L Sun and YJ Zhu and QY Qiu and L Dai, JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2022). (DOI: 10.1021/acs.jpclett.2c02385) (abstract)

Twin boundary-assisted improvement of radiation resistance of iron: Defect evolution, mechanical properties, and deformation mechanism, LS Wang and SL Yan and M Meng and KM Xue and P Li, JOURNAL OF NUCLEAR MATERIALS, 567, 153818 (2022). (DOI: 10.1016/j.jnucmat.2022.153818) (abstract)

Shock resistance capabilities of nickel crystal containing helium nanobubbles, SS Sharma and A Parashar, JOURNAL OF APPLIED PHYSICS, 132, 065902 (2022). (DOI: 10.1063/5.0099976) (abstract)

Understanding the role of cross-link density in the segmental dynamics and elastic properties of cross-linked thermosets, XR Zheng and YF Guo and JF Douglas and WJ Xia, JOURNAL OF CHEMICAL PHYSICS, 157, 064901 (2022). (DOI: 10.1063/5.0099322) (abstract)

An MD-study on changing the elemental distribution and composition by alloying to control front propagation in Al-Ni multilayers, F Schwarz and R Spolenak, JOURNAL OF APPLIED PHYSICS, 132, 065101 (2022). (DOI: 10.1063/5.0098254) (abstract)

Molecular dynamics study on the role of Ar ions in the sputter deposition of Al thin films, T Gergs and T Mussenbrock and J Trieschmann, JOURNAL OF APPLIED PHYSICS, 132, 063302 (2022). (DOI: 10.1063/5.0098040) (abstract)

Comprehensive theoretical study of the correlation between the energetic and thermal stabilities for the entire set of 1812 C-60 isomers, A Aghajamali and A Karton, JOURNAL OF APPLIED PHYSICS, 132, 064302 (2022). (DOI: 10.1063/5.0100612) (abstract)

Role of defects in the mechanical properties of graphene-copper heterostructures, TT Felix and MR Chavez-Castillo and L Meza-Montes, NANOTECHNOLOGY, 33, 335701 (2022). (DOI: 10.1088/1361-6528/ac6cf9) (abstract)

High accuracy neural network interatomic potential for NiTi shape memory alloy, H Tang and Y Zhang and QJ Li and HW Xu and YC Wang and YZ Wang and J Li, ACTA MATERIALIA, 238, 118217 (2022). (DOI: 10.1016/j.actamat.2022.118217) (abstract)

Is Stokes-Einstein relation valid for the description of intra- diffusivity of hydrogen and oxygen in liquid water?, IN Tsimpanogiannis and OA Moultos, FLUID PHASE EQUILIBRIA, 563, 113568 (2022). (DOI: 10.1016/j.fluid.2022.113568) (abstract)

A molecular dynamics study on the mechanism of heterogeneous bubble nucleation of mixed liquid, L Liu and CZ Sun and YX Li and H Han and JL Zhu and ZX Su, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 138, 106315 (2022). (DOI: 10.1016/j.icheatmasstransfer.2022.106315) (abstract)

Insight into the Camel-to-Bell Transition of Differential Capacitance in Ionic Liquid-Based Supercapacitors, ZD Gan and YL Wang and YM Lu and JY Qin and Y Nie and HY He, CHEMELECTROCHEM, 9, e202200274 (2022). (DOI: 10.1002/celc.202200274) (abstract)

Machine-learning potentials for crystal defects, R Freitas and YF Cao, MRS COMMUNICATIONS, 12, 510-520 (2022). (DOI: 10.1557/s43579-022-00221-5) (abstract)

Enrichment Effects Induced by Non-uniform Wettability Surfaces in the Presence of Non-condensable Gas: A Molecular Dynamics Simulation, WL Qiang and Z Lan and BA Du and WZ Ren and W Xu and RF Wen and XH Ma, LANGMUIR, 38, 10192-10201 (2022). (DOI: 10.1021/acs.langmuir.2c01264) (abstract)

Dynamic response of high-entropy alloys to ballistic impact, YQ Tang and DY Li, SCIENCE ADVANCES, 8, eabp9096 (2022). (DOI: 10.1126/sciadv.abp9096) (abstract)

Molecular Dynamic Simulation of Crude Oil (SARA) Water Flooding Mechanisms under Different Driving Forces in Oleophilic Pore Channels, WG Ma and RL Ma and P Wang, GEOFLUIDS, 2022, 7359440 (2022). (DOI: 10.1155/2022/7359440) (abstract)

Anisotropic tensile mechanics of vertically aligned carbon nanotube reinforced silicon carbide ceramic nanocomposites, LL Miao and LW Yang and CY Wang and GX Zhao and JJ Li and YS Zhao and C Sui and XD He and ZH Xu and C Wang, CARBON, 199, 241-248 (2022). (DOI: 10.1016/j.carbon.2022.07.049) (abstract)

Strength and fracture behaviors of ultralong carbon nanotubes with defects, MX Liu and R Li and J Wang and X Ye and HM Wang and YY Zhang and RF Zhang and XD Li, CARBON, 199, 300-317 (2022). (DOI: 10.1016/j.carbon.2022.08.022) (abstract)

Dynamical Study of Adsorbate-Induced Restructuring Kinetics in Bimetallic Catalysts Using the PdAu(111) Model System, C Zhou and HT Ngan and JS Lim and Z Darbari and A Lewandowski and DJ Stacchiola and B Kozinsky and P Sautet and JA Boscoboinik, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 144, 15132-15142 (2022). (DOI: 10.1021/jacs.2c04871) (abstract)

Ab initio study of shock-compressed copper, M Schoerner and BBL Witte and AD Baczewski and A Cangi and R Redmer, PHYSICAL REVIEW B, 106, 054304 (2022). (DOI: 10.1103/PhysRevB.106.054304) (abstract)

Microscopic Origins of the Viscosity of a Lennard-Jones Liquid, F Rizk and S Gelin and AL Biance and L Joly, PHYSICAL REVIEW LETTERS, 129, 074503 (2022). (DOI: 10.1103/PhysRevLett.129.074503) (abstract)

Critical Scaling of Solid Fragmentation at Quasistatic and Finite Strain Rates, JT Clemmer and MO Robbins, PHYSICAL REVIEW LETTERS, 129, 078002 (2022). (DOI: 10.1103/PhysRevLett.129.078002) (abstract)

ReaxFF simulations on the combustion of Al and n-butanol nanofluid, YX Cheng and Y Zhao and FQ Zhao and SY Xu and XH Ju and CC Ye, FUEL, 330, 125465 (2022). (DOI: 10.1016/j.fuel.2022.125465) (abstract)

Effect of water content and side chain on hydroxide transport in quaternary ammonium functionalized covalent organic frameworks as anion exchange membranes, W Wang and JB Lu and R Sun, APPLIED SURFACE SCIENCE, 604, 154363 (2022). (DOI: 10.1016/j.apsusc.2022.154363) (abstract)

Influence of grain boundary density on the surface energy of nanocrystalline metal thin films, H Ha and S Ko and B Goh and S Muller and RP Baumann and M Leem and SJ Yoo and J Choi and B Hwang, APPLIED SURFACE SCIENCE, 604, 154463 (2022). (DOI: 10.1016/j.apsusc.2022.154463) (abstract)

Simple machine-learned interatomic potentials for complex alloys, J Byggmastar and K Nordlund and F Djurabekova, PHYSICAL REVIEW MATERIALS, 6, 083801 (2022). (DOI: 10.1103/PhysRevMaterials.6.083801) (abstract)

A molecular dynamic approach to a hypothesis on the dynamical behavior of Rosuvastatin on Alzheimer's disease amyloid beta-peptide interactions in the atomic structures, YJ Peng and J Xiang and ZJ Cao and H Wang, ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS, 144, 1-7 (2022). (DOI: 10.1016/j.enganabound.2022.08.010) (abstract)

Morphologies of polymer chains adsorbed on inorganic nanoparticles in a polymer composite as revealed by atomic-resolution electron microscopy, T Miyata and Y Kawagoe and T Okabe and H Jinnai, POLYMER JOURNAL, 54, 1297-1306 (2022). (DOI: 10.1038/s41428-022-00690-4) (abstract)

Thermodynamics of high-pressure ice phases explored with atomistic simulations, A Reinhardt and M Bethkenhagen and F Coppari and M Millot and S Hamel and BQ Cheng, NATURE COMMUNICATIONS, 13, 4707 (2022). (DOI: 10.1038/s41467-022-32374-1) (abstract)

Symmetry Breaking and Anomalous Conductivity in a Double-Moire Superlattice, YH Li and MM Xue and H Fan and CF Gao and Y Shi and Y Liu and K Watanabe and T Tanguchi and Y Zhao and FC Wu and XR Wang and Y Shi and WL Guo and ZH Zhang and ZY Fei and JY Li, NANO LETTERS, 22, 6215-6222 (2022). (DOI: 10.1021/acs.nanolett.2c01710) (abstract)

Structural modeling of ZnFe2O4 systems using Buckingham potentials with static molecular dynamics, OA Restrepo and O Arnache and J Restrepo and CS Becquart and N Mousseau, SOLID STATE COMMUNICATIONS, 354, 114914 (2022). (DOI: 10.1016/j.ssc.2022.114914) (abstract)

Tuning the polymer thermal conductivity through structural modification induced by MoS2 bilayers, MR Gharib-Zahedi and A Koochaki and M Alaghemandi, SOFT MATTER, 18, 6927-6933 (2022). (DOI: 10.1039/d2sm00660j) (abstract)

Nanomechanical-atomistic insights on interface interactions in asphalt mixtures with various chloride ion erosion statuses, ZW Long and LY You and F Xu and XQ Tang and YH Ding and A Khanal and Y Miao, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 628, 891-909 (2022). (DOI: 10.1016/j.jcis.2022.08.014) (abstract)

Physics-informed distribution transformers via molecular dynamics and deep neural networks, DF Cai, JOURNAL OF COMPUTATIONAL PHYSICS, 468, 111511 (2022). (DOI: 10.1016/ (abstract)

Post-buckling evolution of compressed thin films adhered to rigid substrates, XB Yuan and B Zhu and YS Wang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 232, 107616 (2022). (DOI: 10.1016/j.ijmecsci.2022.107616) (abstract)

Data Specifications for Battery Manufacturing Digitalization: Current Status, Challenges, and Opportunities, FM Zanotto and DZ Dominguez and E Ayerbe and I Boyano and C Burmeister and M Duquesnoy and M Eisentraeger and JF Montano and A Gallo-Bueno and L Gold and F Hall and N Kaden and B Muerkens and L Otaegui and Y Reynier and S Stier and M Thomitzek and A Turetskyy and N Vallin and J Wessel and XK Xu and J Abbasov and AA Franco, BATTERIES & SUPERCAPS, 5, e202200224 (2022). (DOI: 10.1002/batt.202200224) (abstract)

On the origin of amorphous nanobridge formation behind the crack tip in an fcc-structured high-entropy alloy: A molecular dynamics simulation study, R Mohammadzadeh and R Namakian, JOURNAL OF MATERIALS RESEARCH, 37, 2803-2814 (2022). (DOI: 10.1557/s43578-022-00671-6) (abstract)

ReaxFF/lg molecular dynamics study on thermolysis mechanism of NTO/HTPB plastic bonded explosive, XF Yuan and SH Zhang and RJ Gou and Y Huang and H Bai and QJ Guo, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1215, 113834 (2022). (DOI: 10.1016/j.comptc.2022.113834) (abstract)

Accurate and Efficient Calculation of the Solution Enthalpy and Diffusivity of Solutes in Liquid Metals Using Machine Learning Potential, J Gil and T Oda, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 5568-5576 (2022). (DOI: 10.1021/acs.jctc.2c00270) (abstract)

Curvature-Selective Nanocrystal Surface Ligation Using Sterically- Encumbered Metal- Coordinating Ligands, YF Wang and AA Chen and KP Balto and Y Xie and JS Figueroa and TA Pascal and AR Tao, ACS NANO (2022). (DOI: 10.1021/acsnano.2c04595) (abstract)

Boron adatom adsorption on graphene: A case study in computational chemistry methods for surface interactions, S Jubin and A Rau and Y Barsukov and S Ethier and I Kaganovich, FRONTIERS IN PHYSICS, 10, 908694 (2022). (DOI: 10.3389/fphy.2022.908694) (abstract)

Screening confinement of entanglements: Role of a self-propelling end inducing ballistic chain reptation, XZ Cao and H Merlitz and CX Wu and MG Forest, PHYSICAL REVIEW E, 106, L022501 (2022). (DOI: 10.1103/PhysRevE.106.L022501) (abstract)

Atomistic and coarse-grained simulations reveal increased ice nucleation activity on silver iodide surfaces in slit and wedge geometries, G Roudsari and OH Pakarinen and B Reischl and H Vehkamaki, ATMOSPHERIC CHEMISTRY AND PHYSICS, 22, 10099-10114 (2022). (DOI: 10.5194/acp-22-10099-2022) (abstract)

Determining the threshold displacement energy of magnesium using molecular dynamics simulations, T PITTIE and G KUNWAR and S DAS and J JAIN and KNM ANOOP, BULLETIN OF MATERIALS SCIENCE, 45, 158 (2022). (DOI: 10.1007/s12034-022-02737-x) (abstract)

Revealing Temperature-Dependent Noise Sources in Aluminum Oxide Josephson Junctions Using Topological Analysis, CB Han and HH Sun and CF Hou and SY Wang and JL Xu and Z Shan, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 14297-14304 (2022). (DOI: 10.1021/acs.jpcc.2c04056) (abstract)

Coarse-Grained Molecular Dynamics Simulation of Cobalt Nanoparticle in the n-Octacosane-Water Mixture: The Effect of Water Concentration and Nanoparticle Size, KD Papavasileiou and LD Peristeras and GC Boulougouris and IG Economou, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 13975-13985 (2022). (DOI: 10.1021/acs.jpcc.2c03681) (abstract)

Force-driven active dynamics of thin nanorods in unentangled polymer melts, ST Zhang and JL Wang and T Ge, SOFT MATTER, 18, 6582-6591 (2022). (DOI: 10.1039/d2sm00731b) (abstract)

Multi-scale modeling of folic acid-functionalized TiO2 nanoparticles for active targeting of tumor cells, E Donadoni and P Siani and G Frigerio and C Di Valentin, NANOSCALE, 14, 12099-12116 (2022). (DOI: 10.1039/d2nr02603a) (abstract)

Lattice thermal conductivity of Janus MoSSe and WSSe monolayers, HS Qin and K Ren and GQ Zhang and Y Dai and G Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 20437-20444 (2022). (DOI: 10.1039/d2cp01692c) (abstract)

A molecular dynamics simulation study of the densities and viscosities of 1,2,4-trimethylbenzene and its binary mixture with n-decane, XM Yang and Q Liu and XZ Zhang and C Ji and BY Cao, FLUID PHASE EQUILIBRIA, 562, 113566 (2022). (DOI: 10.1016/j.fluid.2022.113566) (abstract)

Energy renormalization for coarse-graining of thermomechanical behaviors of conjugated polymer, Y Wang and ZF Li and KM Niu and WJ Xia, POLYMER, 256, 125159 (2022). (DOI: 10.1016/j.polymer.2022.125159) (abstract)

Liquid-Liquid Phase Separation and Assembly of Silk-like Proteins is Dependent on the Polymer Length, L Lemetti and A Scacchi and Y Yin and MJ Shen and MB Linder and M Sammalkorpi and AS Aranko, BIOMACROMOLECULES, 23, 3142-3153 (2022). (DOI: 10.1021/acs.biomac.2c00179) (abstract)

Interfacial layers between ion and water detected by terahertz spectroscopy, AK Singh and LC Doan and DML Lou and CY Wen and NQ Vinh, JOURNAL OF CHEMICAL PHYSICS, 157, 054501 (2022). (DOI: 10.1063/5.0095932) (abstract)

Curvature and temperature-dependent thermal interface conductance between nanoscale gold and water, BA Wilson and SO Nielsen and JH Randrianalisoa and ZP Qin, JOURNAL OF CHEMICAL PHYSICS, 157, 054703 (2022). (DOI: 10.1063/5.0090683) (abstract)

Phase diagram of the TIP4P/Ice water model by enhanced sampling simulations, SL Bore and PM Piaggi and R Car and F Paesani, JOURNAL OF CHEMICAL PHYSICS, 157, 054504 (2022). (DOI: 10.1063/5.0097463) (abstract)

Dynamic characterization of shock wave responses of bicontinuous nanoporous amorphous alloys: Microstructure effects, YH Zhang and JF Xu and YQ Hu and SH Ding and WW Wu and R Xia, MECHANICS OF MATERIALS, 173, 104410 (2022). (DOI: 10.1016/j.mechmat.2022.104410) (abstract)

Tribological properties of vanadium oxides investigated with reactive molecular dynamics, M Dasic and I Ponomarev and T Polcar and P Nicolini, TRIBOLOGY INTERNATIONAL, 175, 107795 (2022). (DOI: 10.1016/j.triboint.2022.107795) (abstract)

Primary Phase Selection Related to Liquid Local Structure Within Ti- Al-V Alloy Solidified During Free Fall, B Zhai and Q Wang and J Chang and HP Wang, METALLURGICAL AND MATERIALS TRANSACTIONS B-PROCESS METALLURGY AND MATERIALS PROCESSING SCIENCE, 53, 2884-2896 (2022). (DOI: 10.1007/s11663-022-02572-9) (abstract)

Creep and Recovery Behavior of Vitrimers with Fast Bond Exchange Rate, A Perego and F Khabaz, MACROMOLECULAR RAPID COMMUNICATIONS, 2200313 (2022). (DOI: 10.1002/marc.202200313) (abstract)

Revealing hidden defects through stored energy measurements of radiation damage, CA Hirst and F Granberg and B Kombaiah and PH Cao and S Middlemas and RS Kemp and J Li and K Nordlund and MP Short, SCIENCE ADVANCES, 8, eabn2733 (2022). (DOI: 10.1126/sciadv.abn2733) (abstract)

Combining Machine Learning Approaches and Accurate Ab Initio Enhanced Sampling Methods for Prebiotic Chemical Reactions in Solution, T Devergne and T Magrino and F Pietrucci and AM Saitta, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 5410-5421 (2022). (DOI: 10.1021/acs.jctc.2c00400) (abstract)

Residual stress in athermal soft disordered solids: insights from microscopic and mesoscale models, VV Vasisht and P Chaudhuri and K Martens, SOFT MATTER, 18, 6426-6436 (2022). (DOI: 10.1039/d2sm00615d) (abstract)

Tailoring structural inhomogeneities in Al90Sm10 metallic glass nanowire via torsional deformation, S Mishra and S Pal, JOURNAL OF NON- CRYSTALLINE SOLIDS, 595, 121830 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121830) (abstract)

Defect structure classification of neutron-irradiated graphite using supervised machine learning, J Kim and G Kim and G Heo and K Chang, NUCLEAR ENGINEERING AND TECHNOLOGY, 54, 2783-2791 (2022). (DOI: 10.1016/ (abstract)

Computing the Work of Solid-Liquid Adhesion in Systems with Damped Coulomb Interactions via Molecular Dynamics: Approaches and Insights, D Surblys and F Muller-Plathe and T Ohara, JOURNAL OF PHYSICAL CHEMISTRY A, 126, 5506-5516 (2022). (DOI: 10.1021/acs.jpca.2c03934) (abstract)

Role of the double-glow plasma pre-sputtering in the growth mechanisms and metal-insulator transition of VO2 film, CY Zhang and HY Wu and L Wang and XY Yang and H Pei and YH Wei and JZ Ren and K Huang and L Hu, APPLIED SURFACE SCIENCE, 603, 154043 (2022). (DOI: 10.1016/j.apsusc.2022.154043) (abstract)

Effect and mechanism of doped graphene nanosheets on phase transition properties of sodium nitrate, HX Lu and DL Feng and YH Feng and XX Zhang, ACTA PHYSICA SINICA, 71, 158801 (2022). (DOI: 10.7498/aps.71.20220354) (abstract)

New insights into the recrystallization behavior of large-size Mo-3Nb single crystal based on multi-scale characterization, BQ Jiao and QY Zhao and YQ Zhao and WW Zhang and W Zhang and ZW Hu and XQ Gao and YC Li and CX Cui and T Xin, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY- JMR&T, 20, 303-319 (2022). (DOI: 10.1016/j.jmrt.2022.07.071) (abstract)

Thermal conduction in a densified oxide glass: Insights from lattice dynamics, SS Sorensen and PP Cielecki and H Johra and M Bockowski and E Skovsen and YZ Yue and MM Smedskjaer, MATERIALS TODAY COMMUNICATIONS, 32, 104160 (2022). (DOI: 10.1016/j.mtcomm.2022.104160) (abstract)

Molecular simulation of layered GO membranes with amorphous structure for heavy metal ions separation, YK Chen and XN Yang, JOURNAL OF MEMBRANE SCIENCE, 660, 120863 (2022). (DOI: 10.1016/j.memsci.2022.120863) (abstract)

Exploring the nano-polishing mechanisms of Invar, W Wang and DP Hua and DW Luo and Q Zhou and SJ Eder and S Li and ZJ Wang and HF Wang, TRIBOLOGY INTERNATIONAL, 175, 107840 (2022). (DOI: 10.1016/j.triboint.2022.107840) (abstract)

Research progress of molecular dynamics simulation on the formation- decomposition mechanism and stability of CO2 hydrate in porous media: A review, XM Zhang and HJ Yang and TT Huang and JP Li and PY Li and QB Wu and YM Wang and P Zhang, RENEWABLE & SUSTAINABLE ENERGY REVIEWS, 167, 112820 (2022). (DOI: 10.1016/j.rser.2022.112820) (abstract)

Molecular dynamics study of liquid sodium film evaporation and condensation by Lennard-Jones potential, ZT Wang and KL Guo and CL Wang and DL Zhang and WX Tian and SZ Qiu and GH Su, NUCLEAR ENGINEERING AND TECHNOLOGY, 54, 3117-3129 (2022). (DOI: 10.1016/ (abstract)

DP Compress: A Model Compression Scheme for Generating Efficient Deep Potential Models, DH Lu and WR Jiang and YX Chen and LF Zhang and WL Jia and H Wang and MH Chen, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 5559-5567 (2022). (DOI: 10.1021/acs.jctc.2c00102) (abstract)

Laser Shock-Induced Nano-Twist of Transition Metal Dichalcogenides, J Liu and N Lu and J Guan and YW Hu, ACS APPLIED MATERIALS & INTERFACES, 14, 37213-37221 (2022). (DOI: 10.1021/acsami.2c10661) (abstract)

Cancer immune therapy using engineered 'tail-flipping' nanoliposomes targeting alternatively activated macrophages, PR Kuninty and K Binnemars-Postma and A Jarray and KP Pednekar and MA Heinrich and HJ Pijffers and H ten Hoopen and G Storm and P van Hoogevest and WK den Otter and J Prakash, NATURE COMMUNICATIONS, 13, 4548 (2022). (DOI: 10.1038/s41467-022-32091-9) (abstract)

Revealing the role of liquid preordering in crystallisation of supercooled liquids, YC Hu and H Tanaka, NATURE COMMUNICATIONS, 13, 4519 (2022). (DOI: 10.1038/s41467-022-32241-z) (abstract)

Study of solid molecular deuterium D-2 growth under gas pressure, S Giusepponi and F Buonocore and M Celino and ML Pasini and A Frattolillo and S Migliori, FUSION ENGINEERING AND DESIGN, 182, 113252 (2022). (DOI: 10.1016/j.fusengdes.2022.113252) (abstract)

Bayesian calibration of interatomic potentials for binary alloys, A Hegde and E Weiss and W Windl and H Najm and C Safta, COMPUTATIONAL MATERIALS SCIENCE, 214, 111660 (2022). (DOI: 10.1016/j.commatsci.2022.111660) (abstract)

Performance evaluation and molecular dynamics simulation in the Liquid- liquid extraction process of low transition temperature mixture plus n-hexane+1,2-Dichloroethane, W Zhang and XY Yi and Q Yi and LY Sun, JOURNAL OF MOLECULAR LIQUIDS, 364, 119913 (2022). (DOI: 10.1016/j.molliq.2022.119913) (abstract)

Modified embedded-atom method interatomic potentials for Al-Ti, Al-Ta, Al-Zr, Al-Nb and Al-Hf binary intermetallic systems, R Fereidonnejad and AO Moghaddam and M Moaddeli, COMPUTATIONAL MATERIALS SCIENCE, 213, 111685 (2022). (DOI: 10.1016/j.commatsci.2022.111685) (abstract)

On the interactions of diols and DMPC monolayers, NH Rhys and DJ Barlow and MJ Lawrence and CD Lorenz, JOURNAL OF MOLECULAR LIQUIDS, 364, 119963 (2022). (DOI: 10.1016/j.molliq.2022.119963) (abstract)

Nanoconfinement effect of nanoporous carbon electrodes for ionic liquid-based aluminum metal anode, J Yoon and S Moon and S Ha and HK Lim and HJ Jin and YS Yun, JOURNAL OF ENERGY CHEMISTRY, 74, 121-127 (2022). (DOI: 10.1016/j.jechem.2022.06.048) (abstract)

Structure of Water Adsorbed on Nanocrystalline Calcium Silicate Hydrate Determined from Neutron Scattering and Molecular Dynamics Simulations, Z Zhakiyeva and GJ Cuello and HE Fischer and DT Bowron and C Dejoie and V Magnin and S Campillo and S Bureau and A Poulain and R Besselink and S Gaboreau and S Grangeon and F Claret and IC Bourg and AES Van Driessche and A Fernandez-Martinez, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 12820-12835 (2022). (DOI: 10.1021/acs.jpcc.2c02626) (abstract)

Phenomenological potentials for the refractory metals Cr, Mo and W, G Baldinozzi and V Pontikis, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 315702 (2022). (DOI: 10.1088/1361-648X/ac73ce) (abstract)

Deep potential for a face-centered cubic Cu system at finite temperatures, YZ Du and ZC Meng and Q Yan and CL Wang and Y Tian and WS Duan and S Zhang and P Lin, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 18361-18369 (2022). (DOI: 10.1039/d2cp02758e) (abstract)

Atomistic Simulation of Grain Boundaries in Niobium: Structure, Energy, Point Defects and Grain-Boundary Self-Diffusion, VV Popov and ME Stupak and MG Urazaliev, JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION, 43, 401-408 (2022). (DOI: 10.1007/s11669-022-00981-6) (abstract)

Flexibility is the key to tuning the transport properties of fluorinated imide-based ionic liquids, F Philippi and D Rauber and O Palumbo and K Goloviznina and J McDaniel and D Pugh and S Suarez and CC Fraenza and A Padua and CWM Kay and T Welton, CHEMICAL SCIENCE, 13, 9176-9190 (2022). (DOI: 10.1039/d2sc03074h) (abstract)

Velocity-Dependent Contact Angle and Energy Dissipations of Dynamic Wetting Nanodroplets on Nanopillared Surfaces, CX Xie and J Shi and Y Luo and GW Chu and H Li, LANGMUIR, 38, 9822-9832 (2022). (DOI: 10.1021/acs.langmuir.2c00906) (abstract)

Atomistic Modeling of Hydrogen and Oxygen Solubility in Semicrystalline PA-6 and HDPE Materials, E Voyiatzis and A Stroeks, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 6102-6111 (2022). (DOI: 10.1021/acs.jpcb.2c02854) (abstract)

Molecular dynamics analysis of elastic properties and new phase formation during amorphous ices transformations, A Garkul and V Stegailov, SCIENTIFIC REPORTS, 12, 13325 (2022). (DOI: 10.1038/s41598-022-17666-2) (abstract)

Amorphization-induced energy loss of amorphous Si anodes for Li-ion batteries, MC Wang and H Ye and CX Zhai, SCRIPTA MATERIALIA, 221, 114958 (2022). (DOI: 10.1016/j.scriptamat.2022.114958) (abstract)

SporTran: A code to estimate transport coefficients from the cepstral analysis of (multivariate) current time series, L Ercole and R Bertossa and S Bisacchi and S Baroni, COMPUTER PHYSICS COMMUNICATIONS, 280, 108470 (2022). (DOI: 10.1016/j.cpc.2022.108470) (abstract)

Thermodynamic Factor for Facilitating Homogeneous Dendrite Growth in Alkali Metal Batteries, G Choi and Y Kim and J Choi and D Kim, ADVANCED ENERGY MATERIALS, 12, 2201428 (2022). (DOI: 10.1002/aenm.202201428) (abstract)

Active Diffusion of Self-Propelled Particles in Flexible Polymer Networks, Y Kim and S Joo and WK Kim and JH Jeon, MACROMOLECULES, 55, 7136-7147 (2022). (DOI: 10.1021/acs.macromol.2c00610) (abstract)

Gradient copolymers versus block copolymers: self-assembly in solution and surface adsorption, JG Coldstream and PJ Camp and DJ Phillips and PJ Dowding, SOFT MATTER, 18, 6538-6549 (2022). (DOI: 10.1039/d2sm00741j) (abstract)

Unveiling adsorption generality in polymeric macromolecules, P Corsi and CA De Filippo and S Del Galdo and B Capone, SOFT MATTER, 18, 6353-6359 (2022). (DOI: 10.1039/d2sm00822j) (abstract)

Multi-scale modeling method for polycrystalline materials considering grain boundary misorientation angle, YL Zhao and QH Song and HS Ji and WT Cai and ZQ Liu and YK Cai, MATERIALS & DESIGN, 221, 110998 (2022). (DOI: 10.1016/j.matdes.2022.110998) (abstract)

Size and temperature effects on surface energy of Au and Fe nanoparticles from atomistic simulations, H Haouas and L El Atouani and K Sbiaai and A Hasnaoui, COMPUTATIONAL MATERIALS SCIENCE, 214, 111695 (2022). (DOI: 10.1016/j.commatsci.2022.111695) (abstract)

Interaction between collision cascades and nanocrack in hcp zirconium by molecular dynamics simulations, HL Wang and C Qin and YX Zhou and XX Mi and YY Wang and J Kang and RJ Pan and L Wu and J She and J Tan and AT Tang, COMPUTATIONAL MATERIALS SCIENCE, 214, 111688 (2022). (DOI: 10.1016/j.commatsci.2022.111688) (abstract)

Interplay between interfacial layer and nanoparticle dispersion in molten salt nanofluid: Collective effects on thermophysical property enhancement revealed by molecular dynamics simulations, F Liang and XL Wei and JF Lu and J Ding and S Liu, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 196, 123305 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123305) (abstract)

Anomalous behavior of a two-dimensional Hertzian disk system, EA Gaiduk and YD Fomin and EN Tsiok and VN Ryzhov, PHYSICAL REVIEW E, 106, 024602 (2022). (DOI: 10.1103/PhysRevE.106.024602) (abstract)

Molecular insight into disassociation mechanism of tight oil in core- shell nanofluids flooding, SJ Xu and KY Zhang and YG Yan, CHEMICAL PHYSICS LETTERS, 804, 139849 (2022). (DOI: 10.1016/j.cplett.2022.139849) (abstract)

Accurate prediction of ice nucleation from room temperature water, MB Davies and M Fitzner and A Michaelides, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 119, e2205347119 (2022). (DOI: 10.1073/pnas.2205347119) (abstract)

A Synthesis Strategy of Double-Atom Catalysts on a Carbon Surface, LP Wu and T Li, JOURNAL OF PHYSICAL CHEMISTRY C (2022). (DOI: 10.1021/acs.jpcc.2c04794) (abstract)

A Synthesis Strategy of Double-Atom Catalysts on a Carbon Surface, LP Wu and T Li, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 13520-13526 (2022). (DOI: 10.1021/acs.jpcc.2c0479413520) (abstract)

Interstitial hydrogen enhances the mobility of some grain boundaries in tungsten, N Mathew and D Perez and W Suk and BP Uberuaga and E Martinez, NUCLEAR FUSION, 62, 086016 (2022). (DOI: 10.1088/1741-4326/ac70e9) (abstract)

Temperature and Heat Flux Dependence of Interfacial Thermal Resistance for Water Between Platinum, Palladium, Lead and Nickel Nanochannel Walls, MM Aksoy and Y Bayazitoglu, INTERNATIONAL JOURNAL OF THERMOPHYSICS, 43, 128 (2022). (DOI: 10.1007/s10765-022-03057-2) (abstract)

Feature size coupling effect of nanolaminated graphene/copper composites, MR Zhang and T Fu and ZY Fang and SY Weng and XH Peng, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 227, 107469 (2022). (DOI: 10.1016/j.ijmecsci.2022.107469) (abstract)

Structural and dynamic properties of MgO-Al2O3-SiO2 glasses from molecular dynamics simulations and NMR, CY Chen and C Zhong and Y Zhang and A Li and SX Huang and HD Zeng and Q Zu, CERAMICS INTERNATIONAL, 48, 22444-22450 (2022). (DOI: 10.1016/j.ceramint.2022.04.259) (abstract)

Exploring the interfacial thermal resistance and mechanical properties of hybrid C3N-BC3, AE Senturk, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 638 (2022). (DOI: 10.1007/s00339-022-05782-9) (abstract)

Numerical investigation of flow characteristics and packing structure of binary-sized pebble flow in a circulating pebble bed, MQ Wu and N Gui, PROGRESS IN NUCLEAR ENERGY, 150, 104312 (2022). (DOI: 10.1016/j.pnucene.2022.104312) (abstract)

Reactive molecular dynamics study on the thermal decomposition reaction of a triple-base solid propellant, JH Yi and Z Qin and HJ Li and FQ Zhao and HX Ma and ZQ Guo, JOURNAL OF MOLECULAR MODELING, 28, 216 (2022). (DOI: 10.1007/s00894-022-05203-x) (abstract)

A piezoelectrically tunable resonator based on carbon and boron nitride coaxial heteronanotubes, KR You and C Li and DD Zhou and KD Bi, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 667 (2022). (DOI: 10.1007/s00339-022-05794-5) (abstract)

Analysis on mechanical properties and evolution of mesostructure of debris flow from complex network perspective, R Xu and EL Liu and SM He, GRANULAR MATTER, 24, 94 (2022). (DOI: 10.1007/s10035-022-01250-6) (abstract)

One-Dimensional Strain Solitons Manipulated Superlubricity on Graphene Interface, HZ Bai and HW Bao and Y Li and HD Xu and SZ Li and F Ma, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13, 7261-7268 (2022). (DOI: 10.1021/acs.jpclett.2c02066) (abstract)

Sr Surface Enrichment in Solid Oxide Cells - Approaching the Limits of EDX Analysis by Multivariate Statistical Analysis and Simulations, H Turk and T Gotsch and FP Schmidt and A Hammud and D Ivanov and LGJ de Haart and IC Vinke and RA Eichel and R Schlogl and K Reuter and A Knop- Gericke and T Lunkenbein and C Scheurer, CHEMCATCHEM, 14, e202200300 (2022). (DOI: 10.1002/cctc.202200300) (abstract)

A kinetic model for multicomponent gas transport in shale gas reservoirs and its applications, SA Wang and YB Zhang and HY Wu and SH Lee and R Qiao and XH Wen, PHYSICS OF FLUIDS, 34, 082002 (2022). (DOI: 10.1063/5.0101272) (abstract)


Gaussian mixture models for diatomic gas-surface interactions under thermal non-equilibrium conditions, H Wu and WF Chen and ZZ Jiang, PHYSICS OF FLUIDS, 34, 082007 (2022). (DOI: 10.1063/5.0099863) (abstract)

Understanding the stimuli responsive behavior of polyion grafted nanoparticles in the presence of salt and polyelectrolytes, RP Pothukuchi and M Radhakrishna, SOFT MATTER, 18, 6124-6137 (2022). (DOI: 10.1039/d2sm00650b) (abstract)

Degradation Mechanism of Micro-Nanobubble Technology for Organic Pollutants in Aqueous Solutions, YB Zhou and DP Cao and XR Zhang, NANOMATERIALS, 12, 2654 (2022). (DOI: 10.3390/nano12152654) (abstract)

Stability and Existence of Noncanonical I-motif DNA Structures in Computer Simulations Based on Atomistic and Coarse-Grained Force Fields, T Panczyk and K Nieszporek and P Wolski, MOLECULES, 27, 4915 (2022). (DOI: 10.3390/molecules27154915) (abstract)

All-Atom Molecular Dynamics of Pure Water-Methane Gas Hydrate Systems under Pre-Nucleation Conditions: A Direct Comparison between Experiments and Simulations of Transport Properties for the Tip4p/Ice Water Model, A Guerra and S Mathews and M Maric and P Servio and AD Rey, MOLECULES, 27, 5019 (2022). (DOI: 10.3390/molecules27155019) (abstract)

Effects of interdiffusion on shear response of semi-coherent 111 interfaces in Ni/Cu, A Selimov and K Chu and DL McDowella, INTERNATIONAL JOURNAL OF PLASTICITY, 157, 103393 (2022). (DOI: 10.1016/j.ijplas.2022.103393) (abstract)

An Integrated Experimental and Computational Platform to Explore Gas Hydrate Promotion, Inhibition, Rheology, and Mechanical Properties at McGill University: A Review, A Guerra and S Mathews and M Mari and AD Rey and P Servio, ENERGIES, 15, 5532 (2022). (DOI: 10.3390/en15155532) (abstract)

Spatial correlation of irreversible displacement in oscillatory-sheared metallic glasses, SH Cui and HS Liu and HL Peng, CHINESE PHYSICS B, 31, 086108 (2022). (DOI: 10.1088/1674-1056/ac65f3) (abstract)

Material Property Recovery by Controlling the Melt Memory Effects on Recrystallization and on Crystal Deformation: An Approach by the Molecular Dynamics Simulation for Polyethylene, T Yamamoto and MA Hussain and S Yao, POLYMERS, 14, 3082 (2022). (DOI: 10.3390/polym14153082) (abstract)

Molecular Dynamics Study of the Influence of Nano SiO2 on the Thermodynamic Properties of PMIA Composites, BW Liu and FC Lv and XZ Fan and YX Li and BW Jiang, POLYMERS, 14, 3134 (2022). (DOI: 10.3390/polym14153134) (abstract)

Vacancy Energetics and Diffusivities in the Equiatomic Multielement Nb- Mo-Ta-W Alloy, XR Zhou and SC He and J Marian, MATERIALS, 15, 5468 (2022). (DOI: 10.3390/ma15155468) (abstract)

Molecular Dynamics Simulations of PtTi High-Temperature Shape Memory Alloys Based on a Modified Embedded-Atom Method Interatomic Potential, JS Lee and YB Chun and WS Ko, MATERIALS, 15, 5104 (2022). (DOI: 10.3390/ma15155104) (abstract)

Stress-assisted design of stiffened graphene electrode structure toward compact energy storage, YZ Wang and J Chen and HS Qin and K Chen and ZN Li and Y Chen and J Li and TZ Hu and SR Chen and ZJ Qiao and DB Ruan and QH Yang and YL Liu and F Li, JOURNAL OF ENERGY CHEMISTRY, 71, 478-487 (2022). (DOI: 10.1016/j.jechem.2022.04.0282095-4956) (abstract)

Thermal transport properties of monolayer GeS and SnS: A comparative study based on machine learning and SW interatomic potential models, WT Li and CX Yang, AIP ADVANCES, 12, 085111 (2022). (DOI: 10.1063/5.0099448) (abstract)

A contemporary report on explications of flexible metal-organic frameworks with regards to structural simulation, dynamics and material applications, MY Khan and M Shahid, POLYHEDRON, 225, 116041 (2022). (DOI: 10.1016/j.poly.2022.116041) (abstract)

Two local slip modes at the liquid-liquid interface over liquid-infused surfaces, LZ Ren and HB Hu and LY Bao and NV Priezjev and J Wen and L Xie, PHYSICS OF FLUIDS, 34, 082017 (2022). (DOI: 10.1063/5.0098343) (abstract)

Deformation Mechanism of Solidified Ti3Al Alloys with Penta Twins under Shear Loading, XT Guo and H Xie and ZH Meng and TH Gao, METALS, 12, 1356 (2022). (DOI: 10.3390/met12081356) (abstract)

Thermal Energy Transfer between Helium Gas and Graphene Surface According to Molecular Dynamics Simulations and the Monte Carlo Method, L Zhang and H Ban, NANOMATERIALS, 12, 2855 (2022). (DOI: 10.3390/nano12162855) (abstract)

Effect of Particle Velocity on Microcutting Process of Fe-C Alloy by Molecular Dynamics, CX Deng and JY Li and WQ Meng and WH Zhao, MICROMACHINES, 13, 1339 (2022). (DOI: 10.3390/mi13081339) (abstract)

Self-Assembly of Lipid Mixtures in Solutions: Structures, Dynamics Processes and Mechanical Properties, LL Sun and F Pan and SB Li, MEMBRANES, 12, 730 (2022). (DOI: 10.3390/membranes12080730) (abstract)

Stability of Non-Concentric, Multilayer, and Fully Aligned Porous MoS2 Nanotubes, PJ Pena-Obeso and R Huirache-Acuna and FI Ramirez-Zavaleta and JL Rivera, MEMBRANES, 12, 818 (2022). (DOI: 10.3390/membranes12080818) (abstract)

Molecular Dynamics Study on the Welding Behavior in Dissimilar TC4-TA17 Titanium Alloys, P Ou and ZQ Cao and J Rong and XH Yu, MATERIALS, 15, 5606 (2022). (DOI: 10.3390/ma15165606) (abstract)

Effect of the Addition of Graphene Nanoplatelets on the Thermal Conductivity of Rocket Kerosene: A Molecular Dynamics Study, XD Guo and XJ Chen and JP Zhao and WJ Zhou and JJ Wei, MATERIALS, 15, 5511 (2022). (DOI: 10.3390/ma15165511) (abstract)

Molecular Dynamics Simulation of Coiled Carbon Nanotube Pull-Out from Matrix, F Huang and S Zhou, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 23, 9254 (2022). (DOI: 10.3390/ijms23169254) (abstract)

Influence of Temperature on the Adsorption and Diffusion of Heavy Oil in Quartz Nanopore: A Molecular Dynamics Study, DS Chen and W Zheng and TC Wang and F Liu and T Cheng and HY Chen and TT Miao, ENERGIES, 15, 5870 (2022). (DOI: 10.3390/en15165870) (abstract)

Neural Networks Reveal the Impact of the Vibrational Dynamics in the Prediction of the Long-Time Mobility of Molecular Glassformers, A Tripodo and G Cordella and F Puosi and M Malvaldi and D Leporini, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 23, 9322 (2022). (DOI: 10.3390/ijms23169322) (abstract)

Insight into Class G Wellbore Cement Hydration and Mechanism at 150 degrees C Using Molecular Dynamics, RG Liu and Y Li and T Du and SM Zhou and PQ Lu and YL Wang, ENERGIES, 15, 6045 (2022). (DOI: 10.3390/en15166045) (abstract)

Effect of Cooling Rate on the Crystal Quality and Crystallization Rate of SiC during Rapid Solidification Based on the Solid-Liquid Model, XT Guo and Y Gao and ZH Meng and TH Gao, CRYSTALS, 12, 1019 (2022). (DOI: 10.3390/cryst12081019) (abstract)

Study on Nanoscale Friction Behavior of TiC/Ni Composites by Molecular Dynamics Simulations, M Zheng and DF Qu and ZX Zhu and WH Chen and Z Zhang and Z Wu and LJ Wang and XZ Ma, COATINGS, 12, 1168 (2022). (DOI: 10.3390/coatings12081168) (abstract)

Low and Anisotropic Tensile Strength and Thermal Conductivity in the Single-Layer Fullerene Network Predicted by Machine-Learning Interatomic Potentials, B Mortazavi and XY Zhuang, COATINGS, 12, 1171 (2022). (DOI: 10.3390/coatings12081171) (abstract)

Enhancing the Thermal Conductivity of Amorphous Carbon with Nanowires and Nanotubes, G Mora-Barzaga and FJ Valencia and MI Carrasco and RI Gonzalez and MG Parlanti and EN Miranda and EM Bringa, NANOMATERIALS, 12, 2835 (2022). (DOI: 10.3390/nano12162835) (abstract)

Interatomic Potential to Predict the Favored Glass-Formation Compositions and Local Atomic Arrangements of Ternary Al-Ni-Ti Metallic Glasses, QL Yang and JH Li and WS Lai and JB Liu and BX Liu, CRYSTALS, 12, 1065 (2022). (DOI: 10.3390/cryst12081065) (abstract)

Computational study of inertial migration of prolate particles in a straight rectangular channel, G Lauricella and J Zhou and QY Luan and I Papautsky and ZL Peng, PHYSICS OF FLUIDS, 34, 082021 (2022). (DOI: 10.1063/5.0100963) (abstract)

Atomistic simulations of AuTi high-temperature shape memory alloys, WS Ko and EY Yoon and JB Jeon and YS Lee, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 227, 107467 (2022). (DOI: 10.1016/j.ijmecsci.2022.107467) (abstract)

Single-asperity failure mechanism driven by morphology and multiaxial loading using molecular dynamics simulation, WZ Xie and DX Jiang and JF Jin and C Liu, COMPUTATIONAL MATERIALS SCIENCE, 213, 111671 (2022). (DOI: 10.1016/j.commatsci.2022.111671) (abstract)

Dynamic strength, reinforcing mechanism and damage of ceramic metal composites, KX Lin and M Zeng and HM Chen and XM Tao and YF Ouyang and Y Du and Q Peng, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 231, 107580 (2022). (DOI: 10.1016/j.ijmecsci.2022.107580) (abstract)

A Study of Thermodynamic and Elastic Properties of Nanosized Diamond Single Crystals by the Classical Molecular Dynamics Method, VI Kushch, JOURNAL OF SUPERHARD MATERIALS, 44, 229-239 (2022). (DOI: 10.3103/S1063457622040049) (abstract)

Macromolecular selective flocculant derived from functionalized starch towards beneficiation of low-quality iron ore: Atomistic simulations and experimental studies, S Dey and AS Patra and P Patra and B Saha and AK Mukherjee and S Pal, MATERIALS TODAY COMMUNICATIONS, 32, 103810 (2022). (DOI: 10.1016/j.mtcomm.2022.103810) (abstract)

A scalable algorithm for many-body dissipative particle dynamics using multiple general purpose graphic processing units, D Di Giusto and J Castagna, COMPUTER PHYSICS COMMUNICATIONS, 280, 108472 (2022). (DOI: 10.1016/j.cpc.2022.108472) (abstract)

Diffusion coefficient of ions through graphene nanopores, BY Liu and L Zhou and S Luo and YG Zhou and JL Yang and ZG Li, AIP ADVANCES, 12, 085227 (2022). (DOI: 10.1063/5.0098641) (abstract)

Molecular Dynamics Simulation of the Effects of Point Defect Type and Concentration on Plastic Deformation Behavior of alpha-Fe, X Li and YH Yin and YZ Zhang, RARE METAL MATERIALS AND ENGINEERING, 51, 2881-2891 (2022). (abstract)

Tensile behavior of ferritic/austenitic iron with a bimodal structure: An atomistic study, WT Liu and YF Wei and F Zhang and JQ Zhou, MATERIALS TODAY COMMUNICATIONS, 32, 103883 (2022). (DOI: 10.1016/j.mtcomm.2022.103883) (abstract)

Short-range ordering and its impact on thermodynamic property of high- entropy alloys, S Chen and T Wang and XY Li and Y Cheng and G Zhang and HJ Gao, ACTA MATERIALIA, 238, 118201 (2022). (DOI: 10.1016/j.actamat.2022.118201) (abstract)

Molecular dynamics study of the effects of machining tool shape on the nanotribology and interfacial behavior of diamond-like coatings on silicon substrates, V Nguyen and TH Fang, THIN SOLID FILMS, 755, 139348 (2022). (DOI: 10.1016/j.tsf.2022.139348) (abstract)

Thermal conductivity tensor of gamma and epsilon- hexanitrohexaazaisowurtzitane as a function of pressure and temperature, R Perriot and MJ Cawkwell, AIP ADVANCES, 12, 085203 (2022). (DOI: 10.1063/5.0105161) (abstract)

Numerical study of obstacle effect on atomic behavior of argon fluid flow inside a nanochannel with molecular dynamics approach, KR Zeng and DA Smait and AQ Mohammed and AM Kadim and RM AL-Khafaji and SE Izzat and AH Adhab and AH Lafta and SK Hadrawi and A Alizadeh and M Hekmatifar, JOURNAL OF MOLECULAR LIQUIDS, 363, 119954 (2022). (DOI: 10.1016/j.molliq.2022.119954) (abstract)

Cold welding of ultrathin metallic glass nanowires with side-to-side contact using molecular dynamics simulations, YH Zhang and JF Xu and YQ Hu and SH Ding and R Xia, MATERIALS TODAY COMMUNICATIONS, 32, 103937 (2022). (DOI: 10.1016/j.mtcomm.2022.103937) (abstract)

Friction behavior of 2D hydrogenated diamond-like films and bilayer graphene, KX Lin and DS Li and Y Ye and ZG Ye and WG Jiang and QH Qin and DW Zuo, DIAMOND AND RELATED MATERIALS, 127, 109179 (2022). (DOI: 10.1016/j.diamond.2022.109179) (abstract)

Characterizing the variation in chromosome structure ensembles in the context of the nuclear microenvironment, P Das and TY Shen and RP McCord, PLOS COMPUTATIONAL BIOLOGY, 18, e1010392 (2022). (DOI: 10.1371/journal.pcbi.1010392) (abstract)

Theoretical study of heat transfer across biphenylene/h-BN superlattice nanoribbons, MZ Dehaghani and O Farzadian and KV Kostas and F Molaei and C Spitas and AH Mashhadzadeh, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 144, 115411 (2022). (DOI: 10.1016/j.physe.2022.115411) (abstract)

Inhibiting the inverse Hall-Petch behavior in CoCuFeNiPd high-entropy alloys with short-range ordering and grain boundary segregation, WM Ji and MS Wu, SCRIPTA MATERIALIA, 221, 114950 (2022). (DOI: 10.1016/j.scriptamat.2022.114950) (abstract)

Atomic order evolution on the length scale in metallic glasses, LY Meng and XH Yao, MATERIALS TODAY COMMUNICATIONS, 32, 104125 (2022). (DOI: 10.1016/j.mtcomm.2022.104125) (abstract)

Liquefaction of water on the hydrophobic surface of black phosphorene: A reactive molecular dynamics simulation, M Foroutan and BM Bavani and A Boudaghi, JOURNAL OF MOLECULAR LIQUIDS, 364, 119947 (2022). (DOI: 10.1016/j.molliq.2022.119947) (abstract)

High-Throughput Generation of 3D Graphene Metamaterials and Property Quantification Using Machine Learning, ZZ Yang and MJ Buehler, SMALL METHODS, 6, 2200537 (2022). (DOI: 10.1002/smtd.202200537) (abstract)

Large stress asymmetries of lipid bilayers and nanovesicles generate lipid flip-flops and bilayer instabilities, A Sreekumari and R Lipowsky, SOFT MATTER, 18, 6066-6078 (2022). (DOI: 10.1039/d2sm00618a) (abstract)

Mechanical-load and temperature-engendered degradation of alpha-CsPbI3: reactive molecular dynamics simulation, S Kumar and T Mishra and RK Sahu, JOURNAL OF MATERIALS CHEMISTRY C, 10, 12091-12105 (2022). (DOI: 10.1039/d2tc02298b) (abstract)

Comparative Investigation on the Properties and Molecular Mechanisms of Natural Phenolic Compounds and Rubber Polymers to Inhibit Oxidative Aging of Asphalt Binders, FH Yang and Z Hu and HY Xi, ADVANCES IN MATERIALS SCIENCE AND ENGINEERING, 2022, 5700516 (2022). (DOI: 10.1155/2022/5700516) (abstract)

Interface-related deformation phenomena in metallic glass/high entropy nanolaminates, Q Xu and D Sopu and X Yuan and D Kiener and J Eckert, ACTA MATERIALIA, 237, 118191 (2022). (DOI: 10.1016/j.actamat.2022.118191) (abstract)

Molecular Dynamics Simulation of Crack Growth in Mono-Crystal Nickel With Voids and Inclusions, ZX Cheng and H Wang and GR Liu and GY Li, INTERNATIONAL JOURNAL OF COMPUTATIONAL METHODS, 19, 2250026 (2022). (DOI: 10.1142/S0219876222500268) (abstract)

Buckling of graphene under compressive strain: DFT calculations and second generation REBO potential, C Chil and J Durinck and C Coupeau, EXTREME MECHANICS LETTERS, 56, 101845 (2022). (DOI: 10.1016/j.eml.2022.101845) (abstract)

Analysis of localized excitons in strained monolayer WSe2 by first principles calculations, J Jiang and R Pachter, NANOSCALE, 14, 11378-11387 (2022). (DOI: 10.1039/d2nr02746a) (abstract)

Atomic insights into the size effect of glassy domain on the propagation of plastic deformation carriers in crystal-glass nanocomposite, KF Gan and DS Yan, JOURNAL OF APPLIED PHYSICS, 132, 045103 (2022). (DOI: 10.1063/5.0098243) (abstract)

Defect-driven anomalous transport in fast-ion conducting solid electrolytes, AD Poletayev and JA Dawson and MS Islam and AM Lindenberg, NATURE MATERIALS, 21, 1066-+ (2022). (DOI: 10.1038/s41563-022-01316-z) (abstract)

Topological digestion drives time-varying rheology of entangled DNA fluids, D Michieletto and P Neill and S Weir and D Evans and N Crist and VA Martinez and RM Robertson-Anderson, NATURE COMMUNICATIONS, 13, 4389 (2022). (DOI: 10.1038/s41467-022-31828-w) (abstract)

Size of Nanoscale Domains in Inhomogeneous Surfaces Determines Ice Nucleation, CB Zhang and YT Wang and JJ Wang and X Zhou, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 13373-13380 (2022). (DOI: 10.1021/acs.jpcc.2c02647) (abstract)

NOx on Al: The Unusual Adsorption Site Preference and the Attraction among Adsorbates, PQ Hai and C Wu and XD Ding, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 11971-11980 (2022). (DOI: 10.1021/acs.jpcc.2c02777) (abstract)

Effect of fluids on the critical energy release rate of typical components in shale and andesite by molecular simulations, TH Wu and A Firoozabadi, JOURNAL OF CHEMICAL PHYSICS, 157, 044701 (2022). (DOI: 10.1063/5.0090157) (abstract)

Cross-correlation corrected friction in generalized Langevin models: Application to the continuous Asakura-Oosawa model, V Klippenstein and NFA van der Vegt, JOURNAL OF CHEMICAL PHYSICS, 157, 044103 (2022). (DOI: 10.1063/5.0093056) (abstract)

Anisotropic atomistic shock response mechanisms of aramid crystals, EJ Gurniak and SC Tiwari and SW Hong and A Nakano and RK Kalia and P Vashishta and PS Branicio, JOURNAL OF CHEMICAL PHYSICS, 157, 044105 (2022). (DOI: 10.1063/5.0102293) (abstract)

Annealing glasses by cyclic shear deformation, P Das and ADS Parmar and S Sastry, JOURNAL OF CHEMICAL PHYSICS, 157, 044501 (2022). (DOI: 10.1063/5.0100523) (abstract)

BaO-doped silicate and borosilicate glasses for enhanced chemical durability: molecular dynamics simulations based strategy for glass design, P Sahu and SKM Ali, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 7, 1477-1500 (2022). (DOI: 10.1039/d2me00094f) (abstract)

Fingerprinting Brownian Motions of Polymers under Flow, ZQ Shen and JMY Carrillo and BG Sumpter and YY Wang, PHYSICAL REVIEW LETTERS, 129, 057801 (2022). (DOI: 10.1103/PhysRevLett.129.057801) (abstract)

Migration of active rings in porous media, L Theeyancheri and S Chaki and T Bhattacharjee and R Chakrabarti, PHYSICAL REVIEW E, 106, 014504 (2022). (DOI: 10.1103/PhysRevE.106.014504) (abstract)

A dilemma in calculating ethane absolute adsorption in shale gas reservoirs: A theoretical approach, B Liu and S Babaei and LH Bai and SS Tian and H Ghasemzadeh and M Rashidi and M Ostadhassan, CHEMICAL ENGINEERING JOURNAL, 450, 138242 (2022). (DOI: 10.1016/j.cej.2022.138242) (abstract)

Multiscale machine-learning interatomic potentials for ferromagnetic and liquid iron, J Byggmastar and G Nikoulis and A Fellman and F Granberg and F Djurabekova and K Nordlund, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 305402 (2022). (DOI: 10.1088/1361-648X/ac6f39) (abstract)

Thermal conductivity temperature dependence of water confined in nanoporous silicon, XR Wang and W Goncalves and D Lacroix and M Isaiev and S Gomes and K Termentzidis, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 305701 (2022). (DOI: 10.1088/1361-648X/ac664b) (abstract)

Interfacial Properties and Fragmentation Process in ZnO Nanowire Coated Hybrid Carbon Fiber Composite: A Multiscale Modeling Approach, P Marashizadeh and M Abshirini and MC Saha and LL Huang and YT Liu, ADVANCED THEORY AND SIMULATIONS, 5, 2200240 (2022). (DOI: 10.1002/adts.202200240) (abstract)

Enhanced Heat Transport Capability across Boron Nitride/Copper Interface through Inelastic Phonon Scattering, JJ Wang and ZY Wang and KM Yang and NQ Chen and JM Ni and J Song and Q Li and FY Sun and Y Liu and TX Fan, ADVANCED FUNCTIONAL MATERIALS, 32, 2206545 (2022). (DOI: 10.1002/adfm.202206545) (abstract)

Effect of stacking order on the vibration properties of bilayer black phosphorus, JC Zhang and DC Hou and RM Liu and LF Wang, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 478, 20220294 (2022). (DOI: 10.1098/rspa.2022.0294) (abstract)

Designing Heterogeneous Surfaces of Two-Dimensional Nanosheets to Maximize Mechanical Reinforcing of Polymer Nanocomposites via Molecular Dynamics Simulation, K Gao and YD Huang and Y Han and YY Gao and CB Dong and J Liu and FZ Li and LQ Zhang, MACROMOLECULES, 55, 6620-6632 (2022). (DOI: 10.1021/acs.macromol.2c00375) (abstract)

Molecular dynamic investigation on the thermophysical properties of binary molten carbonate mixtures, FH Song and LY Liu and YC Wang and J Fan and XR Zhao, JOURNAL OF MOLECULAR LIQUIDS, 363, 119922 (2022). (DOI: 10.1016/j.molliq.2022.119922) (abstract)

Computational modelling of the local structure and thermophysical properties of ternary MgCl2-NaCl-KCl salt for thermal energy storage applications, M Lambrecht and MT de Miguel and MI Lasanta and G Garcia- Martin and FJ Perez, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 196, 123273 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123273) (abstract)

An atomistic perspective on the diffusion and permeation of hydrogen and isotopes through an engineered nanoporous silica membrane using molecular dynamics simulations, P Sahu and SM Ali, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 7, 1501-1515 (2022). (DOI: 10.1039/d2me00041e) (abstract)

Phase transition in medium entropy alloy CoCrNi under quasi-isentropic compression, ZC Xie and WR Jian and SZ Xu and IJ Beyerlein and XQ Zhang and XH Yao and R Zhang, INTERNATIONAL JOURNAL OF PLASTICITY, 157, 103389 (2022). (DOI: 10.1016/j.ijplas.2022.103389) (abstract)

Influence of atomic incident kinetic energy on crystalline quality of epitaxial GaN thin films: A molecular dynamics study, R Li and G Wu and K Liang and LH Xue and SZ Wang and S Liu, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 150, 106979 (2022). (DOI: 10.1016/j.mssp.2022.106979) (abstract)

Dynamic exfoliation of graphene in various solvents: All-atom molecular simulations, SH Chen and QJ Li and D He and YL Liu and L Wang and MS Wang, CHEMICAL PHYSICS LETTERS, 804, 139900 (2022). (DOI: 10.1016/j.cplett.2022.139900) (abstract)

Manipulating mechanism of the electrokinetic flow of ionic liquids confined in silica nanochannel, JY Qin and YL Wang and ZD Gan and WL Ma and F Huo and Y Nie and C Yang and HY He, CHEMICAL ENGINEERING SCIENCE, 260, 117913 (2022). (DOI: 10.1016/j.ces.2022.117913) (abstract)

Langevin dynamics simulation on optimal conditions for large and stable loops of adsorbed homopolymers on substrates, RX Lu and Y Zhou and QH Yang and JH Huang, SOFT MATTER, 18, 5989-5998 (2022). (DOI: 10.1039/d2sm00553k) (abstract)

Cooperative Reaction of Hydrogen-Networked Water Molecules at the SiC-H2O2 Solution Interface: Microscopic Insights from Ab Initio Molecular Dynamics, T Morishita and M Kayanuma and T Nakamura and T Kato, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 12441-12449 (2022). (DOI: 10.1021/acs.jpcc.2c02464) (abstract)

Graphene oxide-induced structural morphology and colloidal interaction at water-oil interface, K Chen and ZJ Xu and XN Yang, JOURNAL OF MOLECULAR LIQUIDS, 363, 119854 (2022). (DOI: 10.1016/j.molliq.2022.119854) (abstract)

Solid-state bonding behavior between surface-nanostructured Cu and Au: a molecular dynamics simulation, H Tatsumi and CR Kao and H Nishikawa, SCIENTIFIC REPORTS, 12, 12755 (2022). (DOI: 10.1038/s41598-022-17119-w) (abstract)

Unifying Weak and Strong Charge Correlations within the Random Phase Approximation: Polyampholytes of Various Sequences, AM Rumyantsev and A Johner and MV Tirrell and JJ de Pablo, MACROMOLECULES, 55, 6260-6274 (2022). (DOI: 10.1021/acs.macromol.2c00569) (abstract)

Stability of (100) dislocations formed in W collision cascades, U Bhardwaj and AE Sand and M Warrier, JOURNAL OF NUCLEAR MATERIALS, 569, 153938 (2022). (DOI: 10.1016/j.jnucmat.2022.153938) (abstract)

Interfacial dislocation evolution and yield mechanism of nickel-based single crystal superalloy: A molecular dynamics research, P Zhang and LF Zhang and Q Zhu and G Chen and CJ Wang and GH Fan and HY Qin, MATERIALS TODAY COMMUNICATIONS, 32, 104006 (2022). (DOI: 10.1016/j.mtcomm.2022.104006) (abstract)

Friction reduction in grafted carbon nanochannels by applying an electric field, O Saleki and A Moosavi and SK Hannani, COMPUTATIONAL MATERIALS SCIENCE, 213, 111676 (2022). (DOI: 10.1016/j.commatsci.2022.111676) (abstract)

Effect of water film on the nano-scratching process of 4H-SiC under the constant load, YQ Zhou and YH Huang and JM Li and FL Zhu, TRIBOLOGY INTERNATIONAL, 175, 107802 (2022). (DOI: 10.1016/j.triboint.2022.107802) (abstract)

Effect of rare earth element on amorphization and deformation behavior of crystalline/amorphous dual-phase Mg alloys, JJ Du and HY Song and MR An and YL Li, MATERIALS & DESIGN, 221, 110979 (2022). (DOI: 10.1016/j.matdes.2022.110979) (abstract)

Data-driven modeling for thermo-elastic properties of vacancy-defective graphene reinforced nanocomposites with its application to functionally graded beams, SY Zhao and YY Zhang and YH Zhang and W Zhang and J Yang and S Kitipornchai, ENGINEERING WITH COMPUTERS (2022). (DOI: 10.1007/s00366-022-01710-w) (abstract)

Dielectric response of thin water films: a thermodynamic perspective, SJ Cox and PL Geissler, CHEMICAL SCIENCE, 13, 9102-9111 (2022). (DOI: 10.1039/d2sc01243j) (abstract)

Stiffening of nanoporous gold: experiment, simulation and theory, C Melis and G Pia and E Sogne and A Falqui and S Giordano and F Delogu and L Colombo, EUROPEAN PHYSICAL JOURNAL PLUS, 137, 858 (2022). (DOI: 10.1140/epjp/s13360-022-03041-7) (abstract)

Hydrogenated Graphene with Tunable Poisson's Ratio Using Machine Learning: Implication for Wearable Devices and Strain Sensors, VH Ho and CT Nguyen and HD Nguyen and HS Oh and M Shin and SY Kim, ACS APPLIED NANO MATERIALS, 5, 10617-10627 (2022). (DOI: 10.1021/acsanm.2c01950) (abstract)

Atomistic simulation of helium diffusion and clustering in plutonium dioxide, E Murray and Y Zhou and P Slater and R Smith and P Goddard and H Steele, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 20709-20720 (2022). (DOI: 10.1039/d2cp02244c) (abstract)

Molecular investigations of the prenucleation mechanism of bone-like apatite assisted by type I collagen nanofibrils: insights into intrafibrillar mineralization, ZY Xue and X Wang and DG Xu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 18931-18942 (2022). (DOI: 10.1039/d2cp02573f) (abstract)

Exponential Water Uptake in lonomer Membranes Results from Polymer Plasticization, A Barnett and JJ Karnes and JB Lu and DRM Jr and JS Oakdale and KN Grew and JP McClure and V Molinero, MACROMOLECULES, 55, 6762-6774 (2022). (DOI: 10.1021/acs.macromol.2c01042) (abstract)

Unusual Glass Transition Breadths of Ionomers: Effects of Thermal Treatment and Charge-Carrying Side Chains, H Umana-Kossio and TD Nguyen and JRY Wang and MO de la Cruz and JM Torkelson, MACROMOLECULES, 55, 6536-6546 (2022). (DOI: 10.1021/acs.macromol.2c00180) (abstract)

Atomistic simulations of 40Ar diffusion in muscovite, J Nteme and S Scaillet and P Brault and L Tassan-Got, GEOCHIMICA ET COSMOCHIMICA ACTA, 331, 123-142 (2022). (DOI: 10.1016/j.gca.2022.05.004) (abstract)

Energetically deposited cluster assembly of metallic glasses, SP Chilakalapudi and S Katnagallu and A Sarkar and PH Cao and W Wenzel and H Hahn, ACTA MATERIALIA, 237, 118152 (2022). (DOI: 10.1016/j.actamat.2022.118152) (abstract)

Soft-phonon anharmonicity, floppy modes, and Na diffusion in Na3FY (Y = S, Se, Te): Ab initio and machine-learned molecular dynamics simulations, MK Gupta and S Kumar and R Mittal and SL Chaplot, PHYSICAL REVIEW B, 106, 014311 (2022). (DOI: 10.1103/PhysRevB.106.014311) (abstract)

First hyperpolarizability of water in bulk liquid phase: long-range electrostatic effects included via the second hyperpolarizability, G Le Breton and O Bonhomme and E Benichou and C Loison, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 19463-19472 (2022). (DOI: 10.1039/d2cp00803c) (abstract)

Pollution caused by nanoplastics: adverse effects and mechanisms of interaction via molecular simulation, YM Oliveira and NS Vernin and DM Bila and M Marques and FW Tavares, PEERJ, 10, e13618 (2022). (DOI: 10.7717/peerj.13618) (abstract)

Predicting and Rationalizing the Soret Coefficient of Binary Lennard- Jones Mixtures in the Liquid State, NER Zimmermann and G Guevara- Carrion and J Vrabec and N Hansen, ADVANCED THEORY AND SIMULATIONS, 5, 2200311 (2022). (DOI: 10.1002/adts.202200311) (abstract)

In-silico investigations of dynamic mechanical behavior of Bombyx mori silk fibroin nanostructure under cyclic deformations and associated molecular mechanisms, M Patel and SP Singh and DK Dubey, JOURNAL OF POLYMER SCIENCE, 60, 2899-2920 (2022). (DOI: 10.1002/pol.20220207) (abstract)

Deformation induced solute segregation and GP zone formation in Mg-Al and Mg-Zn binary alloys, TT Sasaki and JY Lin and P Yi and ZH Li and SE Prameela and A Park and E Lipkin and A Lee and ML Falk and TP Weihs and K Hono, SCRIPTA MATERIALIA, 220, 114924 (2022). (DOI: 10.1016/j.scriptamat.2022.114924) (abstract)

The effect of binders on the compressive mechanical behavior and impact resistance of graphene self-assembled ball, YF Zhao and F Wu and Y Zhao and C Sui and C Wang and HF Tan, COMPUTATIONAL MATERIALS SCIENCE, 213, 111674 (2022). (DOI: 10.1016/j.commatsci.2022.111674) (abstract)

Machine learning enables interpretable discovery of innovative polymers for gas separation membranes, J Yang and L Tao and JL He and JR McCutcheon and Y Li, SCIENCE ADVANCES, 8, eabn9545 (2022). (DOI: 10.1126/sciadv.abn9545) (abstract)

Different shear regimes in the dense granular flow in a vertical channel, B Debnath and KK Rao and V Kumaran, JOURNAL OF FLUID MECHANICS, 945, A25 (2022). (DOI: 10.1017/jfm.2022.482) (abstract)

Composition-transferable machine learning potential for LiCl-KCl molten salts validated by high-energy x-ray diffraction, JC Guo and L Ward and Y Babuji and N Hoyt and M Williamson and I Foster and N Jackson and C Benmore and G Sivaraman, PHYSICAL REVIEW B, 106, 014209 (2022). (DOI: 10.1103/PhysRevB.106.014209) (abstract)

Molecular dynamics simulation of obstacle number effect on heat and mass transfer of argon flow inside the platinum nanochabnnels, J Chen and ZM Saleh and N Saadoon and MMA Zahra and MG Said and US Altimari and AH Adhab and ES Abood and SK Hadrawi and A Alizadeh and M Hekmatifar, JOURNAL OF MOLECULAR LIQUIDS, 363, 119871 (2022). (DOI: 10.1016/j.molliq.2022.119871) (abstract)

Characterization and visualization of grain boundary disconnections, IS Winter and T Oppelstrup and T Frolov and RE Rudd, ACTA MATERIALIA, 237, 118067 (2022). (DOI: 10.1016/j.actamat.2022.118067) (abstract)

Molecular dynamics simulation on micro-explosion of water-in-oil droplets in presence of solid particles or electric field, MR Wei and SW Yang and HL Ju and GL Guo, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 196, 123263 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123263) (abstract)

Effects of Ca substitution on the local structure and oxide-ion behavior of layered perovskite lanthanum nickelate, N Kitamura and K Kimura and N Ishida and C Ishibashi and Y Idemoto, FRONTIERS IN MATERIALS, 9, 954729 (2022). (DOI: 10.3389/fmats.2022.954729) (abstract)

Simulating Microswimmers Under Confinement With Dissipative Particle (Hydro) Dynamics, CMB Gutierrez and J Martin-Roca and V Bianco and I Pagonabarraga and C Valeriani, FRONTIERS IN PHYSICS, 10, 926609 (2022). (DOI: 10.3389/fphy.2022.926609) (abstract)

Extensive Stable Physical Contacts between a Nanoparticle and a Highly Repulsive Polymeric Layer, SA Etha and TH Pial and S Das, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 5715-5725 (2022). (DOI: 10.1021/acs.jpcb.2c04010) (abstract)

Evaluating the predictive power of machine learning model for shear transformation in metallic glasses using metrics for an imbalanced dataset, J Lee and S Ryu, FRONTIERS IN MATERIALS, 9, 874339 (2022). (DOI: 10.3389/fmats.2022.874339) (abstract)

Effect of microstructure of nanoparticles and surrounding alcohol groups on energy transfer efficiency, L Zhang and YY Jing and PP Qu and WJ Wang and XY Yao and LC Tian, APPLIED THERMAL ENGINEERING, 215, 119031 (2022). (DOI: 10.1016/j.applthermaleng.2022.119031) (abstract)

Design of lightweight and ultrastrong nanoarchitected carbon by a coarse-grained model, SH Liu and YJ Hu and Z Qin, COMPOSITES PART A-APPLIED SCIENCE AND MANUFACTURING, 161, 107066 (2022). (DOI: 10.1016/j.compositesa.2022.107066) (abstract)

Surface Roughness Explains the Observed Water Contact Angle and Slip Length on 2D Hexagonal Boron Nitride, AK Verma and AG Rajan, LANGMUIR (2022). (DOI: 10.1021/acs.langmuir.2c00972) (abstract)

Mechanical Destabilization and Cage Transformations in Water Vacancy- Contained CO2 Hydrates, JJ Liu and R Fu and YW Lin and Q Shi and YS Liu and T Li and ZS Zhang and JY Wu, ACS SUSTAINABLE CHEMISTRY & ENGINEERING (2022). (DOI: 10.1021/acssuschemeng.2c03072) (abstract)

Molecular Insights into the Effect of Asymmetric Anions on Lithium Coordination and Transport Properties in Salt-Doped Poly(ionic liquid) Electrolytes, JJ Li and RY He and H Yuan and F Fang and GB Zhou and Z Yang, MACROMOLECULES, 55, 6703-6715 (2022). (DOI: 10.1021/acs.macromol.2c00159) (abstract)

Structural, dynamic, and diffusion properties of a Li-6(PS4)SCl superionic conductor from molecular dynamics simulations; prediction of a dramatically improved conductor, T Das and BV Merinov and MY Yang and WA Goddard, JOURNAL OF MATERIALS CHEMISTRY A, 10, 16319-16327 (2022). (DOI: 10.1039/d2ta02715a) (abstract)

Machine-Learning-Based Exploration of Bending Flexoelectricity in Novel 2D Van der Waals Bilayers, B Javvaji and XY Zhuang and T Rabczuk and B Mortazavi, ADVANCED ENERGY MATERIALS, 12, 2201370 (2022). (DOI: 10.1002/aenm.202201370) (abstract)

A classical equation that accounts for observations of non-Arrhenius and cryogenic grain boundary migration, ER Homer and OK Johnson and D Britton and JE Patterson and ET Sevy and GB Thompson, NPJ COMPUTATIONAL MATERIALS, 8, 157 (2022). (DOI: 10.1038/s41524-022-00835-2) (abstract)

Probing electrolyte-silica interactions through simulations of the infrared spectroscopy of nanoscale pores, HS Senanayake and JA Greathouse and WH Thompson, JOURNAL OF CHEMICAL PHYSICS, 157, 034702 (2022). (DOI: 10.1063/5.0100583) (abstract)

Nonequilibrium plastic roughening of metallic glasses yields self- affine topographies with strain-rate and temperature-dependent scaling exponents, WG Nohring and AR Hinkle and L Pastewka, PHYSICAL REVIEW MATERIALS, 6, 075603 (2022). (DOI: 10.1103/PhysRevMaterials.6.075603) (abstract)

Attenuation of the Bauschinger effect and enhancement of tension- compression asymmetry in single crystal aluminum by temperature, JC Shen and JJ Zhou and G Zhao and CY Gong and JG Yu and ZH Xia and FK Xian, RSC ADVANCES, 12, 21235-21246 (2022). (DOI: 10.1039/d2ra03051a) (abstract)

Matrix free polymer nanocomposites from amphiphilic hairy nanoparticles: Solvent selectivity and mechanical properties, AA Lazutin and VV Vasilevskaya, POLYMER, 255, 125172 (2022). (DOI: 10.1016/j.polymer.2022.125172) (abstract)

Orientational wetting and dynamical correlations toward glass transition on the surface of imidazolium-based ionic liquids, M Liu and HS Liu and HL Peng, JOURNAL OF CHEMICAL PHYSICS, 157, 034701 (2022). (DOI: 10.1063/5.0099845) (abstract)

Brittle yielding in supercooled liquids below the critical temperature of mode coupling theory, K Lamp and N Kuechler and J Horbach, JOURNAL OF CHEMICAL PHYSICS, 157, 034501 (2022). (DOI: 10.1063/5.0086626) (abstract)

Microscopic residual stress evolution at the SiC/Al interface during nanoindentation via molecular dynamics simulation, YX Liu and QP Wang and CY Lu and TT Xue and B Hu and C Zhang, SURFACES AND INTERFACES, 33, 102210 (2022). (DOI: 10.1016/j.surfin.2022.102210) (abstract)

Learning Grain-Boundary Segregation: From First Principles to Polycrystals, M Wagih and CA Schuh, PHYSICAL REVIEW LETTERS, 129, 046102 (2022). (DOI: 10.1103/PhysRevLett.129.046102) (abstract)

Anisotropic correlations of plasticity on the yielding of metallic glasses, SH Cui and HS Liu and HL Peng, PHYSICAL REVIEW E, 106, 014607 (2022). (DOI: 10.1103/PhysRevE.106.014607) (abstract)

Tunnel cation and water structures of todorokite: Insights into metal partitioning and isotopic fractionation, J Kim and KD Kwon, GEOCHIMICA ET COSMOCHIMICA ACTA, 333, 153-165 (2022). (DOI: 10.1016/j.gca.2022.07.008) (abstract)

All-atomistic molecular dynamics study of the glass transition of amorphous polymers, Z Tang and S Okazaki, POLYMER, 254, 125044 (2022). (DOI: 10.1016/j.polymer.2022.125044) (abstract)

Selective amorphization of SiGe in Si/SiGe nanostructures via high energy Si plus implant, EM Turner and Q Campbell and I Avci and WJ Weber and P Lu and GT Wang and KS Jones, JOURNAL OF APPLIED PHYSICS, 132, 034301 (2022). (DOI: 10.1063/5.0094185) (abstract)

Deviatoric stress driven transient melting below the glass transition temperature in shocked polymers, J Macatangay and BW Hamilton and A Strachan, JOURNAL OF APPLIED PHYSICS, 132, 035901 (2022). (DOI: 10.1063/5.0095731) (abstract)

Surface segregation and relaxation in free-standing Ni1-xCux alloy nanofilms, X Ji and S Sun and TY Zhang, JOURNAL OF APPLIED PHYSICS, 132, 035303 (2022). (DOI: 10.1063/5.0094921) (abstract)

The effect of orientation and pore size on nano mechanical behaviour of Ag thin films: a comparison between experiment and atomistic simulation, AK Panda and D Ramachandran and A Singh and R Thirumurugesan and R Mythili, PHILOSOPHICAL MAGAZINE, 102, 2119-2162 (2022). (DOI: 10.1080/14786435.2022.2100938) (abstract)

Recent advances in density functional theory and molecular dynamics simulation of mechanical, interfacial, and thermal properties of natural gas hydrates in Canada, S Mathews and S Daghash and A Rey and P Servio, CANADIAN JOURNAL OF CHEMICAL ENGINEERING, 100, 2557-2571 (2022). (DOI: 10.1002/cjce.24516) (abstract)

Energy-efficient pathway for selectively exciting solute molecules to high vibrational states via solvent vibration-polariton pumping, TE Li and A Nitzan and JE Subotnik, NATURE COMMUNICATIONS, 13, 4203 (2022). (DOI: 10.1038/s41467-022-31703-8) (abstract)

Investigation of fracture in porous materials: a phase-field fracture study informed by ReaxFF, B He and T Vo and P Newell, ENGINEERING WITH COMPUTERS (2022). (DOI: 10.1007/s00366-022-01708-4) (abstract)

Predicting pullout strength of pedicle screws in broken bones from X-ray images, YY Tsai and MK Hsieh and PL Lai and CL Tai and SW Chang, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 134, 105366 (2022). (DOI: 10.1016/j.jmbbm.2022.105366) (abstract)

Designing Adsorptive Gating via Linker Side-Chain Functionalization in a Honeycomb-MOF, J Berger and A Schneemann and I Hante and Y Jing and JD Evans and Y Hijikata and J Pirillo and T Toyao and KI Shimizu and SI Noro and G Kieslich and RA Fischer, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 12755-12764 (2022). (DOI: 10.1021/acs.jpcc.2c01979) (abstract)

Molecular Dynamics Simulation Study of the Far-Infrared Spectrum of a Deep Eutectic Solvent, GSA Reis and RMD Souza and MCC Ribeiro, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 5695-5705 (2022). (DOI: 10.1021/acs.jpcb.2c03277) (abstract)

Clustering of self-thermophilic asymmetric dimers: the relevance of hydrodynamics, S Roca-Bonet and M Wagner and M Ripoll, SOFT MATTER, 18, 7741-7751 (2022). (DOI: 10.1039/d2sm00523a) (abstract)

Carbon nanomaterials in nickel and iron helping to disperse or release He atoms, G Wei and SL Hu and GX Cai and ZQ Chen and CZ Jiang and F Ren, MATERIALS TODAY COMMUNICATIONS, 32, 104024 (2022). (DOI: 10.1016/j.mtcomm.2022.104024) (abstract)

Molecular dynamic simulations study on the structure and properties of Li2O-containing magnesium aluminosilicate glasses, CY Chen and C Zhong and A Li and SX Huang and Y Zhang and HD Zeng and Q Zu, MATERIALS TODAY COMMUNICATIONS, 32, 103945 (2022). (DOI: 10.1016/j.mtcomm.2022.103945) (abstract)

Molecular dynamics simulation of mechanism of interaction between dislocation and amorphism in magnesium, BJ Zhang and MR An and T Hu and L Han, ACTA PHYSICA SINICA, 71, 143101 (2022). (DOI: 10.7498/aps.71.20212318) (abstract)

Water-icing-triggered scalable and controllable exfoliation of hexagonal boron nitride nanosheets, LL An and R Gu and B Zhong and YL Yu and JY Zhang, CELL REPORTS PHYSICAL SCIENCE, 3, 100941 (2022). (DOI: 10.1016/j.xcrp.2022.100941) (abstract)

Phase Separation and Correlated Motions in Motorized Genome, ZL Jiang and YF Qi and K Kamat and B Zhang, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 5619-5628 (2022). (DOI: 10.1021/acs.jpcb.2c03238) (abstract)

Insight into photo-Fenton reaction mechanism on a magnetite-GO nanocomposite: Computational and experimental investigations, J Kuntail and U Kumar and I Sinha, MOLECULAR CATALYSIS, 528, 112491 (2022). (DOI: 10.1016/j.mcat.2022.112491) (abstract)

Deformation and damage characteristics of copper/honeycomb-graphene under shock loading, YC Wu and JL Shao and HF Zhan, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 230, 107544 (2022). (DOI: 10.1016/j.ijmecsci.2022.107544) (abstract)

Plastics and sustainability in the same breath: Machine learning- assisted optimization of coarse-grained models for polyvinyl chloride as a common polymer in the built environment, H Ghasemi and H Yazdani, RESOURCES CONSERVATION AND RECYCLING, 186, 106510 (2022). (DOI: 10.1016/j.resconrec.2022.106510) (abstract)

Two-dimensional ionic liquids with an anomalous stepwise melting process and ultrahigh CO2 adsorption capacity, YL Wang and YM Lu and CL Wang and YQ Zhang and F Huo and HY He and SJ Zhang, CELL REPORTS PHYSICAL SCIENCE, 3, 100979 (2022). (DOI: 10.1016/j.xcrp.2022.100979) (abstract)

A novel acceleration method for molecular dynamics of crystal silicon on GPUs using OpenACC, JG Liang and Y Fu and R Hua and H Zhang and WQ Zhu and YX Ye, SOFTWARE-PRACTICE & EXPERIENCE, 52, 2226-2240 (2022). (DOI: 10.1002/spe.3123) (abstract)

Microporous polymer adsorptive membranes with high processing capacity for molecular separation, ZG Wang and XF Luo and ZJ Song and K Lu and SW Zhu and YS Yang and YT Zhang and WX Fang and J Jin, NATURE COMMUNICATIONS, 13, 4169 (2022). (DOI: 10.1038/s41467-022-31575-y) (abstract)

Lithium Solvation and Mobility in Ionic Liquid Electrolytes with Asymmetric Sulfonyl-Cyano Anion, D Penley and XY Wang and YY Lee and MN Garaga and R Ghahremani and S Greenbaum and EJ Maginn and B Gurkan, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 67, 1810-1823 (2022). (DOI: 10.1021/acs.jced.2c00294) (abstract)

Dimension Effects of Graphene Sheets as Building Blocks: Implications for Thermal Conductivity Improvement of Graphene Films, ZR Li and P He and YX Ping and N Guo and XZ Zeng and SW Yang and GQ Ding, ACS APPLIED NANO MATERIALS, 5, 10471-10484 (2022). (DOI: 10.1021/acsanm.2c01816) (abstract)

A molecular dynamic simulation on the memory effect of methane hydrate, X Zheng and LW Cheng and B Liu and S Ban and GJ Chen, JOURNAL OF MOLECULAR LIQUIDS, 363, 119831 (2022). (DOI: 10.1016/j.molliq.2022.119831) (abstract)

Distribution of ripples in graphene membranes, J Yu and MI Katsnelson and TZ Zhang and SJ Yuan, PHYSICAL REVIEW B, 106, 045418 (2022). (DOI: 10.1103/PhysRevB.106.045418) (abstract)

Floc Size Distributions of Cohesive Sediment in Homogeneous Isotropic Turbulence, ML Yu and X Yu and S Balachandar and AJ Manning, FRONTIERS IN EARTH SCIENCE, 10, 815652 (2022). (DOI: 10.3389/feart.2022.815652) (abstract)

Electromechanical coupling in high-pressured superconducting Nb3Sn: analytical and simulation models, YX He and ZT Shi and L Qiao and GS Xiao and ZQ Li and L Yang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 230, 107541 (2022). (DOI: 10.1016/j.ijmecsci.2022.107541) (abstract)

The physics of liquid-to-solid transitions in multi- domain protein condensates, S Ranganathan and E Shakhnovich, BIOPHYSICAL JOURNAL, 121, 2751-2766 (2022). (DOI: 10.1016/j.bpj.2022.06.013) (abstract)

Insights of cationic diffusion in nickel-based honeycomb layered tellurates using molecular dynamics simulation, K Sau and T Ikeshoji, SOLID STATE IONICS, 383, 115982 (2022). (DOI: 10.1016/j.ssi.2022.115982) (abstract)

Formation of high density stacking faults in polycrystalline 3C-SiC by vibration-assisted diamond cutting, L Zhao and JG Zhang and JJ Zhang and A Hartmaier and T Sun, JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 42, 5448-5457 (2022). (DOI: 10.1016/j.jeurceramsoc.2022.06.002) (abstract)

The atomic obstacle size influence on the Hydrogen flow inside a nanochannel: A molecular dynamics approach to predict the fluid atomic arrangements, AM Alqahtani and SM Sajadi and AS Al-Johani and KAM Alharbi and AES Ahmed and I Tlili, ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS, 143, 547-558 (2022). (DOI: 10.1016/j.enganabound.2022.06.027) (abstract)

Comparison of bulk basic properties with different existing Ni-Fe-O empirical potentials for Fe3O4 and NiFe2O4 spinel ferrites, OA Restrepo and O Arnache and J Restrepo and CS Becquart and N Mousseau, COMPUTATIONAL MATERIALS SCIENCE, 213, 111653 (2022). (DOI: 10.1016/j.commatsci.2022.111653) (abstract)

Impact of crosslinker on stereochemistry of a dynamic covalent polymer network: A molecular dynamics simulation, YR Sliozberg and F Gardea and Q Zhou and SA Sukhishvili, CHEMICAL PHYSICS LETTERS, 804, 139858 (2022). (DOI: 10.1016/j.cplett.2022.139858) (abstract)

A study of conformational variation of temperature-dependent PEEK molecular structures subject to stretching speeds by molecular dynamics simulations, T Yi, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 36, 4143-4151 (2022). (DOI: 10.1007/s12206-022-0732-3) (abstract)

In situ atomic-scale observation of dislocation climb and grain boundary evolution in nanostructured metal, SF Chu and P Liu and Y Zhang and XD Wang and SX Song and T Zhu and Z Zhang and XD Han and BD Sun and MW Chen, NATURE COMMUNICATIONS, 13, 4151 (2022). (DOI: 10.1038/s41467-022-31800-8) (abstract)

A Tunable, Particle-Based Model for the Diverse Conformations Exhibited by Chiral Homopolymers, N Buchanan and J Provenzano and P Padmanabhan, MACROMOLECULES, 55, 6321-6331 (2022). (DOI: 10.1021/acs.macromol.2c00613) (abstract)

Ring-Filling Effect on Stress-Strain Curves of Randomly End-Linked Tetra-Arm Prepolymers, K Hagita and T Murashima and T Ohkuma and H Jinnai, MACROMOLECULES, 55, 6547-6561 (2022). (DOI: 10.1021/acs.macromol.2c00451) (abstract)

Spontaneous Crystallization for Tailoring Polymorphic Nanoscale Nickel with Superior Hardness, MK Zakaryan and SM Estalaki and S Kharatyan and AM Matzner and AS Mukasyan and TF Luo and KV Manukyan, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 12301-12312 (2022). (DOI: 10.1021/acs.jpcc.2c03612) (abstract)

Effects of mold shape mold vibration and substrate composition in FeNiCrCoMn high entropy alloys nanoimprint, V Nguyen and NTT Binh and TH Fang, MATERIALS TODAY COMMUNICATIONS, 32, 104042 (2022). (DOI: 10.1016/j.mtcomm.2022.104042) (abstract)

Effects of temperature and hard segment content on the interfacial mechanical properties of graphene/thermoplastic polyurethane composites: A molecular dynamics study, YY Wang and GP Zou and L Shang, COMPUTATIONAL MATERIALS SCIENCE, 213, 111635 (2022). (DOI: 10.1016/j.commatsci.2022.111635) (abstract)

Turbostratic Boron-Carbon-Nitrogen and Boron Nitride by Flash Joule Heating, WY Chen and JT Li and C Ge and Z Yuan and WA Algozeeb and PA Advincula and GH Gao and JH Chen and KX Ling and CH Choi and EA McHugh and KM Wyss and DX Luong and Z Wang and YM Han and JM Tour, ADVANCED MATERIALS, 34, 2202666 (2022). (DOI: 10.1002/adma.202202666) (abstract)

Evaporation of ultra-thin water film on hot spot with nanopillar array, XH Huang and RK Liu and ZY Liu, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 182, 107807 (2022). (DOI: 10.1016/j.ijthermalsci.2022.107807) (abstract)

Does speed kill or make friction better?-Designing materials for high velocity sliding, SJ Eder and PG Grutzmacher and MR Ripoll and C Gachot and D Dini, APPLIED MATERIALS TODAY, 29, 101588 (2022). (DOI: 10.1016/j.apmt.2022.101588) (abstract)

Wear mechanism of nanotwinned cBN tools in nano-cutting Ni-Cr-Fe alloy by molecular dynamics simulation, ZP Hao and H Zhang and YH Fan and GW Cui, JOURNAL OF MANUFACTURING PROCESSES, 81, 490-504 (2022). (DOI: 10.1016/j.jmapro.2022.07.023) (abstract)

Collective transport of ions through carbon nanotubes under alternating electric field, XX Zhang and S Duan and DQ Zheng and WR Zhong, ACTA MECHANICA, 233, 3423-3431 (2022). (DOI: 10.1007/s00707-022-03246-y) (abstract)

Slip transmission and voiding during slip band Intersections in Fe70Ni10Cr20 stainless steel, X Zhou and R Skelton and RB Sills and C San Marchi, SCRIPTA MATERIALIA, 220, 114925 (2022). (DOI: 10.1016/j.scriptamat.2022.114925) (abstract)

Predicting path-dependent diffusion barrier spectra in vast compositional space of multi-principal element alloys via convolutional neural networks, Z Fan and B Xing and PH Cao, ACTA MATERIALIA, 237, 118159 (2022). (DOI: 10.1016/j.actamat.2022.118159) (abstract)

Theoretical investigation on two-dimensional conjugated aromatic polymer membranes for high-efficiency hydrogen separation: The effects of pore size and interaction, WR Zhai and MH Wang and S Liu and SY Xu and H Dong and L Wang and SX Wei and ZJ Wang and SY Liu and XQ Lu, SEPARATION AND PURIFICATION TECHNOLOGY, 299, 121674 (2022). (DOI: 10.1016/j.seppur.2022.121674) (abstract)

Atomistically-informed modeling of point defect clustering and evolution in irradiated ThO2, SK Mazumder and MKS Singh and T Kumagai and A El-Azab, CHEMICAL PHYSICS, 562, 111645 (2022). (DOI: 10.1016/j.chemphys.2022.111645) (abstract)

Structure--property relationship and chemical durability of magnesium- containing borosilicate glasses with insight from topological constraints, N Bisbrouck and M Micoulaut and JM Delaye and S Gin and F Angeli, NPJ MATERIALS DEGRADATION, 6, 58 (2022). (DOI: 10.1038/s41529-022-00268-8) (abstract)

Extemporaneous Mechanochemistry: Shock-Wave-Induced Ultrafast Chemical Reactions Due to Intramolecular Strain Energy, BW Hamilton and MP Kroonblawd and A Strachan, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13, 6657-6663 (2022). (DOI: 10.1021/acs.jpclett.2c01798) (abstract)

Molecular dynamics simulations of displacement cascade near precipitate in zirconium alloys, X Wang and J Tang and XB Tian and WT Jiang and QY Wang and HD Fan, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 525, 67-74 (2022). (DOI: 10.1016/j.nimb.2022.06.004) (abstract)

Developing Dawson-Type Polyoxometalates Used as Highly Efficient Catalysts for Lignocellulose Transformation, ZH Li and YM Li and YN Chen and QW Wang and M Jadoon and XH Yi and XZ Duan and XH Wang, ACS CATALYSIS, 12, 9213-9225 (2022). (DOI: 10.1021/acscatal.2c01808) (abstract)

Enhanced thermal stability of nanocrystalline Cu-Al alloy by nanotwin and nanoprecipitate, K Sikdar and B Roy and A Mahata and D Roy, JOURNAL OF ALLOYS AND COMPOUNDS, 922, 166273 (2022). (DOI: 10.1016/j.jallcom.2022.166273) (abstract)

A triatomic carbon and derived pentacarbides with superstrong mechanical properties, BC Luo and LW Wu and ZL Zhang and GW Li and EK Tian, ISCIENCE, 25, 104712 (2022). (DOI: 10.1016/j.isci.2022.104712) (abstract)

Unraveling the mechanisms of aluminum solidification under hyper- gravity condition from molecular dynamics simulations, XS Guo and XL Gan and HY Niu and BW Huang and WY Hu, JOURNAL OF APPLIED PHYSICS, 132, 025101 (2022). (DOI: 10.1063/5.0090633) (abstract)

Feasibility study of Mg storage in a bilayer silicene anode via application of an external electric field, S Ahsan and A Rauf and MFN Taufique and H Al Jame and S Sarker and SS Nishat and MT Islam and AF Islam and MR Jani and MS Islam and KM Shorowordi and S Ahmed, RSC ADVANCES, 12, 20583-20598 (2022). (DOI: 10.1039/d2ra02475f) (abstract)

Machine-learning effective many-body potentials for anisotropic particles using orientation-dependent symmetry functions, G Campos- Villalobos and G Giunta and S Marin-Aguilar and M Dijkstra, JOURNAL OF CHEMICAL PHYSICS, 157, 024902 (2022). (DOI: 10.1063/5.0091319) (abstract)

Combined Simulation and Experimental Study of Polyampholyte Solution Properties: Effects of Charge Ratio, Hydrophobic Groups, and Polymer Concentration, WA Zhang and YC Ma and ND Posey and MJ Lueckheide and VM Prabhu and JF Douglas, MACROMOLECULES, 55, 6750-6761 (2022). (DOI: 10.1021/acs.macromol.2c00977) (abstract)

Molecular Dynamics Simulation on the Wettability of Nanoscale Wrinkles: High Water Adhesion of Rose Petals, JW Shao and YG Huang and MR Zhao and Y Yang and YL Zheng and R Zhu, LANGMUIR, 38, 8854-8861 (2022). (DOI: 10.1021/acs.langmuir.2c00974) (abstract)

Molecular dynamics study of water and ion behaviors of mixed salts solutions on extended quartz surface, B Liu and Y Yao and Q Li and PP Lan and Y Fan and WX Li, JOURNAL OF APPLIED PHYSICS, 132, 024701 (2022). (DOI: 10.1063/5.0093885) (abstract)

Friedel's salt: Temperature dependence of thermoelastic properties, T Honorio and H Carasek and O Cascudo, CEMENT AND CONCRETE RESEARCH, 160, 106904 (2022). (DOI: 10.1016/j.cemconres.2022.106904) (abstract)

Co-doping studies to enhance the life and electro-chemo-mechanical properties of the LiMn2O4 cathode using multi-scale modeling and neuro- computing techniques, R Tyagi and S Srinivasan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 18645-18666 (2022). (DOI: 10.1039/d2cp02304k) (abstract)

Properly-tuned continuum and atomistic models for vibrational analysis of the silicon nanoplates, J Azadbakht and HN Pishkenari, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 229, 107517 (2022). (DOI: 10.1016/j.ijmecsci.2022.107517) (abstract)

Impact of oxidants O-2, H2O, and CO2 on graphene oxidation: A critical comparison of reaction kinetics and gasification behavior, Z Liang and R Khanna and KJ Li and F Guo and Y Ma and H Zhang and YS Bu and ZS Bi and JL Zhang, CHEMICAL ENGINEERING JOURNAL, 450, 138045 (2022). (DOI: 10.1016/j.cej.2022.138045) (abstract)

Interfacial thermal resistance between nanoconfined water and silicon: Impact of temperature and silicon phase, W Goncalves and M Isaiev and D Lacroix and S Gomes and K Termentzidis, SURFACES AND INTERFACES, 33, 102188 (2022). (DOI: 10.1016/j.surfin.2022.102188) (abstract)

Ultralow and anisotropic thermal conductivity in graphene phononic metamaterials, L Cui and XW Guo and QS Yu and GS Wei and XZ Du, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 196, 123227 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123227) (abstract)

Fluctuating bonding leads to glass-like thermal conductivity in perovskite rare-earth tantalates, JW Che and XY Liu and XZ Wang and Q Zhang and GY Liang and SL Zhang, ACTA MATERIALIA, 237, 118162 (2022). (DOI: 10.1016/j.actamat.2022.118162) (abstract)

Molecular dynamics simulation for quantitative characterization of wettability transition on silica surface, ZH Wang and C Yu and JF Zhao and P Guo and H Liu, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 19, 4371-4380 (2022). (DOI: 10.1016/j.jmrt.2022.06.161) (abstract)

Molecular dynamics simulations of cRGD-conjugated PEGylated TiO2 nanoparticles for targeted photodynamic therapy, P Siani and G Frigerio and E Donadoni and C Di Valentin, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 627, 126-141 (2022). (DOI: 10.1016/j.jcis.2022.07.045) (abstract)

Electrostatic incitation on fiber surface for enhancing mechanical properties of fiber-reinforced composite, KQ Wen and HC Ma and J Zhang and SY Cheng and X Wang and YZ Hui and XM Li and PJ Xu and JY Shao and XM Chen, COMPOSITES SCIENCE AND TECHNOLOGY, 228, 109627 (2022). (DOI: 10.1016/j.compscitech.2022.109627) (abstract)

Kick effect of enzymes causes filament compression, DJ Mao and CR Qin and WD Tian, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 284003 (2022). (DOI: 10.1088/1361-648X/ac6b09) (abstract)

Failure modes and mechanisms of layered h-BN under local energy injection, P Liu and QX Pei and YW Zhang, SCIENTIFIC REPORTS, 12, 11860 (2022). (DOI: 10.1038/s41598-022-16199-y) (abstract)

Phase-separated Ca and Mg-based nanoparticles in SiO2 glass investigated by molecular dynamics simulations, J Fourmont and W Blanc and D Guichaoua and S Chaussedent, SCIENTIFIC REPORTS, 12, 11959 (2022). (DOI: 10.1038/s41598-022-16139-w) (abstract)

Loop-extrusion and polymer phase-separation can co-exist at the single- molecule level to shape chromatin folding, M Conte and E Irani and AM Chiariello and A Abraham and S Bianco and A Esposito and M Nicodemi, NATURE COMMUNICATIONS, 13, 4070 (2022). (DOI: 10.1038/s41467-022-31856-6) (abstract)

Effects of Electrostatic Interactions on Kapitza Resistance in Hexagonal Boron Nitride-Water Interfaces, S Alosious and SK Kannam and SP Sathian and BD Todd, LANGMUIR, 38, 8783-8793 (2022). (DOI: 10.1021/acs.langmuir.2c00637) (abstract)

Formation and Dissolution of Surface Metal Carbonate Complexes: Implications for Interfacial Carbon Mineralization in Metal Silicates, S Zare and A Funk and MJA Qomi, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 11574-11584 (2022). (DOI: 10.1021/acs.jpcc.2c02981) (abstract)

From Networked to Isolated: Observing Water Hydrogen Bonds in Concentrated Electrolytes with Two-Dimensional Infrared Spectroscopy, NHC Lewis and B Dereka and Y Zhang and EJ Maginn and A Tokmakoff, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c03341) (abstract)

Composition Dependence of the Atomic Structures and Properties of Sodium Aluminosilicate Glasses: Molecular Dynamics Simulations with Reactive and Nonreactive Potentials, J Kalahe and M Ono and S Urata and JC Du, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 5326-5342 (2022). (DOI: 10.1021/acs.jpcb.2c02292) (abstract)

Understanding oxide ion transport in yttria stabilized zirconia: fresh insights from molecular dynamics simulations, S Madhual and K Pramanik and PP Kumar, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 18281-18290 (2022). (DOI: 10.1039/d2cp01377k) (abstract)

Investigation of the Complexation between 4-Aminoazobenzene and Cucurbit7uril through a Combined Spectroscopic, Nuclear Magnetic Resonance, and Molecular Simulation Studies, S Sarraute and AS Biesse- Martin and J Devemy and A Dequidt and C Bonal and P Malfreyt, ACS OMEGA, 7, 25013-25021 (2022). (DOI: 10.1021/acsomega.2c00499) (abstract)

2D lamellar membrane with nanochannels synthesized by bottom-up assembly approach for the superior photocatalytic hydrogen evolution, WM Zhou and YT Wu and HQ Huang and MX Zhang and XH Sun and ZQ Wang and F Zhao and HY Zhang and TF Xie and M An and LW Wang and ZH Yuan, RENEWABLE & SUSTAINABLE ENERGY REVIEWS, 168, 112767 (2022). (DOI: 10.1016/j.rser.2022.112767) (abstract)

Multiscale crystal plasticity finite element model for investigating the irradiation hardening and defect evolution mechanism of A508-3 steel, PD Lin and JF Nie and MD Liu, NUCLEAR MATERIALS AND ENERGY, 32, 101214 (2022). (DOI: 10.1016/j.nme.2022.101214) (abstract)

Molecular simulations on the continuous methane desorption in illite nanoslits, DB Wang and N Li and L Wen and L Zhang and ML Yang, FUEL, 328, 125207 (2022). (DOI: 10.1016/j.fuel.2022.125207) (abstract)

Machine Learning-Assisted Phase Transition Temperatures from Generalized Replica Exchange Simulations of Dry Martini Lipid Bilayers, ZA Piskulich and Q Cui, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13, 6481-6486 (2022). (DOI: 10.1021/acs.jpclett.2c01654) (abstract)

Preferred Interfacial Alignment in the Pd@HKUST1 System and the Role of the MOF to Affect Charge Transfer to Pd Nanoparticles, RF Heden and P Clancy, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 11709-11714 (2022). (DOI: 10.1021/acs.jpcc.2c00021) (abstract)

Coarse-Grained Water Model Development for Accurate Dynamics and Structure Prediction, S Markutsya and A Haley and MS Gordon, ACS OMEGA, 7, 25898-25904 (2022). (DOI: 10.1021/acsomega.2c03857) (abstract)

A molecular dynamics study on the structural and mechanical properties of pyrophyllite and M-Montmorillonites (M = Na, K, Ca, and Ba), ZF Han and H Yang and MH Bu and MC He, CHEMICAL PHYSICS LETTERS, 803, 139848 (2022). (DOI: 10.1016/j.cplett.2022.139848) (abstract)

Impact of free energy of polymers on polymorphism of polymer-grafted nanoparticles, M Ishiyama and K Yasuoka and M Asai, SOFT MATTER, 18, 6318-6325 (2022). (DOI: 10.1039/d2sm00311b) (abstract)

2D CuBDC and IRMOF-1 as reverse osmosis membranes for seawater desalination: A molecular dynamics study, TZX Hong and HT Kieu and LM You and H Zheng and AWK Law and K Zhou, APPLIED SURFACE SCIENCE, 601, 154088 (2022). (DOI: 10.1016/j.apsusc.2022.154088) (abstract)

Atomistic simulations of plasticity heterogeneity in gradient nano- grained FCC metals, LK Xu and ZF Huang and Q Shen and F Chen, MATERIALS & DESIGN, 221, 110929 (2022). (DOI: 10.1016/j.matdes.2022.110929) (abstract)

Tension-compression asymmetry of grain-boundary sliding: A molecular dynamics study, XT Li and AG Sheinerman and ZY Zhu and F Zhao, MATERIALS LETTERS, 325, 132822 (2022). (DOI: 10.1016/j.matlet.2022.132822) (abstract)

In situ inelastic neutron scattering of mixed CH4-CO2 hydrates, BR Cladek and AJ Ramirez-Cuesta and SM Everett and MT McDonnell and L Daemen and YQ Cheng and PHBB Carvalho and C Tulk and MG Tucker and DJ Keffer and CJ Rawn, FUEL, 327, 125197 (2022). (DOI: 10.1016/j.fuel.2022.125197) (abstract)

Free energy calculation and ghost force correction for hot-QC, WK Kim and A Kavalur and SM Whalen and EB Tadmor, INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING, 123, 4916-4934 (2022). (DOI: 10.1002/nme.7066) (abstract)

Dissipative particle dynamics simulation study on ATRP-brush modification of variably shaped surfaces and biopolymer adsorption, S Shrivastava and Ifra and S Saha and A Singh, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 17986-18003 (2022). (DOI: 10.1039/d2cp01749k) (abstract)

Macroscopic charge segregation in driven polyelectrolyte solutions, D Bagchi, SOFT MATTER, 18, 5676-5686 (2022). (DOI: 10.1039/d2sm00448h) (abstract)

Using lifetime of point defects for dislocation bias in bcc Fe, JN Hao and L Casillas-Trujillo and HX Xu, CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE, 26, 101021 (2022). (DOI: 10.1016/j.cossms.2022.101021) (abstract)

Structure of a Hydrophobic Polyelectrolyte Chain with a Random Sequence, MK Chae and NK Lee and Y Jung and JF Joanny and A Johner, MACROMOLECULES, 55, 6275-6285 (2022). (DOI: 10.1021/acs.macromol.2c00779) (abstract)

Decoding polymer self-dynamics using a two-step approach, ZQ Shen and JMY Carrillo and BG Sumpter and YY Wang, PHYSICAL REVIEW E, 106, 014502 (2022). (DOI: 10.1103/PhysRevE.106.014502) (abstract)

Molecular dynamics study on wetting characteristics of lead droplet on iron surface at high temperatures, CJ Zhao and YK Lin and XM Wu, MATERIALS TODAY COMMUNICATIONS, 32, 103968 (2022). (DOI: 10.1016/j.mtcomm.2022.103968) (abstract)

Evolution path of metallic glasses under extensive cryogenic thermal cycling: Rejuvenation or relaxation?, LL Wang and Z Wang and W Chu and X Zhao and LA Hu, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 850, 143551 (2022). (DOI: 10.1016/j.msea.2022.143551) (abstract)

Unexpected role of prefactors in defects diffusion: The case of vacancies in the 55Fe-28Ni-17Cr concentrated solid-solution alloys, A Sauve-Lacoursiere and S Gelin and G Adjanor and C Domain and N Mousseau, ACTA MATERIALIA, 237, 118153 (2022). (DOI: 10.1016/j.actamat.2022.118153) (abstract)

Non-symmetric stiffness of origami-graphene metamaterial plates, Y Fan and HS Shen, COMPOSITE STRUCTURES, 297, 115974 (2022). (DOI: 10.1016/j.compstruct.2022.115974) (abstract)

Femtosecond laser sintering Al nanoparticles: A multiscale investigation of combined molecular dynamics simulation and two- temperature model, JW Guo and PF Ji and L Jiang and G Lin and Y Meng, POWDER TECHNOLOGY, 407, 117682 (2022). (DOI: 10.1016/j.powtec.2022.117682) (abstract)

Improving thermal stability and Hall-Petch breakdown relationship in nanocrystalline Cu: A molecular dynamics simulation study, S Pal and KV Reddy and C Deng, MATERIALS LETTERS, 324, 132821 (2022). (DOI: 10.1016/j.matlet.2022.132821) (abstract)

Atomistic investigation of cavitation and ablation in tantalum foils under irradiation with x-rays approaching 5 keV, MJ Duff and PG Heighway and JD McHardy and A D'Souza and RS McWilliams and JS Wark and MI McMahon, PHYSICAL REVIEW B, 106, 024107 (2022). (DOI: 10.1103/PhysRevB.106.024107) (abstract)

Intrinsic stacking fault energy and mechanism for deformation twin formation of solid solution matrix in Ni-based superalloys, JJ Chen and YT Ding and X Zhang and YB Gao and YJ Ma, VACUUM, 203, 111322 (2022). (DOI: 10.1016/j.vacuum.2022.111322) (abstract)

Pressure effects on the dynamics and glass formation of Cu-Ag eutectic melt, B Wu and L Kong and W Liu and L Yang and J Li, JOURNAL OF NON- CRYSTALLINE SOLIDS, 594, 121800 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121800) (abstract)

Unveiling the boson peak from local geometric distortion in a metallic glass, H Kang and YH Zhang and XQ Lu and SP Pan and J Wang and SD Feng and LM Wang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 594, 121804 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121804) (abstract)

Atomistic investigation on grain boundary effect on helium segregation and clustering in iron, YJ Sun and L Peng and JY Shi and LL Li, JOURNAL OF NUCLEAR MATERIALS, 569, 153891 (2022). (DOI: 10.1016/j.jnucmat.2022.153891) (abstract)

A kinetic transition from peritectic crystallization to amorphous solidification of rapidly quenched refractory Nb-Ni alloy, J Zhao and M Li and H Wang and B Wei, ACTA MATERIALIA, 237, 118127 (2022). (DOI: 10.1016/j.actamat.2022.118127) (abstract)

Modeling of precipitate strengthening with near-chemical accuracy: case study of Al-6xxx alloys, Y Hu and WA Curtin, ACTA MATERIALIA, 237, 118144 (2022). (DOI: 10.1016/j.actamat.2022.118144) (abstract)

Misfolding-Associated Exposure of Natively Buried Residues in Mutant SOD1 Facilitates Binding to TRAF6, P Garg and S Semmler and C Baudouin and C Vande Velde and SS Plotkin, JOURNAL OF MOLECULAR BIOLOGY, 434, 167697 (2022). (DOI: 10.1016/j.jmb.2022.167697) (abstract)

Optimization of Thermal Conductance at Interfaces Using Machine Learning Algorithms, S Rustam and M Schram and ZX Lu and AM Chaka and WS Rosenthal and J Pfaendtner, ACS APPLIED MATERIALS & INTERFACES, 14, 32590-32597 (2022). (DOI: 10.1021/acsami.1c23222) (abstract)

A reactive molecular dynamics study of the effects of an electric field on n-dodecane combustion, EM Kritikos and A Lele and ACT van Duin and A Giusti, COMBUSTION AND FLAME, 244, 112238 (2022). (DOI: 10.1016/j.combustflame.2022.112238) (abstract)

Atomistic modelling approaches to understanding the interfaces of ionic liquid electrolytes for batteries and electrochemical devices, FF Chen, CURRENT OPINION IN ELECTROCHEMISTRY, 35, 101086 (2022). (DOI: 10.1016/j.coelec.2022.101086) (abstract)

Designing and fabricating nanopolymer composites beyond traditional polymer nanocomposites toward fuel saving of automobile tires, TK Yue and ZY Zhang and S Li and HH Zhao and PW Duan and GG Zhang and LQ Zhang and J Liu, NANO ENERGY, 101, 107584 (2022). (DOI: 10.1016/j.nanoen.2022.107584) (abstract)

Fracture mechanisms of Ni-Al interfaces-A nanoscale view, S Kolli and E Yousefi and YQ Sun and A Kunwar and MX Guo and N Moelans and M Seefeldt and D Seveno, MATERIALS TODAY COMMUNICATIONS, 32, 103967 (2022). (DOI: 10.1016/j.mtcomm.2022.103967) (abstract)

Study on sintering mechanism and mechanical properties of Fe-Ni elastocaloric refrigeration alloy through molecular dynamics simulation, XF Li and YJ Shi and TT Chen and SY Wang and KJ Fan, MATERIALS TODAY COMMUNICATIONS, 32, 103913 (2022). (DOI: 10.1016/j.mtcomm.2022.103913) (abstract)

Ultrahigh strain rate-activated superplastic forming of aluminum and gold nanometals, J Liu and YL He and M Xia and YW Hu, MATERIALS & DESIGN, 221, 110910 (2022). (DOI: 10.1016/j.matdes.2022.110910) (abstract)

Hydrogen Diffusion in Clay Slit: Implications for the Geological Storage, JY Liu and S Wang and F Javadpour and QH Feng and LM Cha, ENERGY & FUELS, 36, 7651-7660 (2022). (DOI: 10.1021/acs.energyfuels.2c01189) (abstract)

Two-Layer Silicene on the SiC Substrate: Lithiation Investigation in the Molecular Dynamics Experiment, AY Galashev and OR Rakhmanova, CHEMPHYSCHEM, 23, e202200250 (2022). (DOI: 10.1002/cphc.202200250) (abstract)

Rayleigh-Taylor instability in strongly coupled plasma, R Wani and A Mir and F Batool and S Tiwari, SCIENTIFIC REPORTS, 12, 11557 (2022). (DOI: 10.1038/s41598-022-15725-2) (abstract)

Crystal nucleation and growth processes in Cu-rich glass-forming Cu-Zr alloys, AKA Lu and DV Louzguine-Luzgin, JOURNAL OF CHEMICAL PHYSICS, 157, 014506 (2022). (DOI: 10.1063/5.0097023) (abstract)

Comparative molecular dynamics simulations of thermal conductivities of aqueous and hydrocarbon nanofluids, A Loya and A Najib and F Aziz and A Khan and GG Ren and K Luo and A Loya, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 13, 620-628 (2022). (DOI: 10.3762/bjnano.13.54) (abstract)

Atomic perspective of contact protection in graphene-coated high- entropy films, HC Xie and ZC Ma and HW Zhao and LQ Ren, TRIBOLOGY INTERNATIONAL, 174, 107748 (2022). (DOI: 10.1016/j.triboint.2022.107748) (abstract)

Carbon-based nano lattice hybrid structures: Mechanical and thermal properties, U Degirmenci and M Kirca, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 144, 115392 (2022). (DOI: 10.1016/j.physe.2022.115392) (abstract)

Rational Design of Smart Metal-Organic Frameworks for Light-Modulated Gas Transport, PY Liu and ZQ Tian and L Chen, ACS APPLIED MATERIALS & INTERFACES, 14, 32009-32017 (2022). (DOI: 10.1021/acsami.2c07124) (abstract)

Drag on a circular intruder traversing a shape-heterogeneous granular mixture, BK Tripura and S Kumar and VKR Anyam and KA Reddy, PHYSICAL REVIEW E, 106, 014901 (2022). (DOI: 10.1103/PhysRevE.106.014901) (abstract)

Effect of electric field on water free energy in graphene nanochannel, DZ Huang and SW Wu and GP Xiong and TF Luo, JOURNAL OF APPLIED PHYSICS, 132, 015104 (2022). (DOI: 10.1063/5.0080876) (abstract)

Ion Specificity of Confined Ion-Water Structuring and Nanoscale Surface Forces in Clays, F Dragulet and A Goyal and K Ioannidou and RJM Pellenq and E Del Gado, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 4977-4989 (2022). (DOI: 10.1021/acs.jpcb.2c017384977) (abstract)

Supercritical CO2 Breaking Through a Water Bridge and Enhancing Shale Oil Recovery: A Molecular Dynamics Simulation Study, B Liu and WY Liu and ZM Pan and LY Yu and ZY Xie and GZ Lv and PH Zhao and DM Chen and WJ Fang, ENERGY & FUELS, 36, 7558-7568 (2022). (DOI: 10.1021/acs.energyfuels.2c01547) (abstract)

Self-assembled morphologies of polyelectrolyte-grafted nanoparticles directed by oppositely charged polymer matrices, QH Hao and J Cheng and F Yang and HG Tan, RSC ADVANCES, 12, 19726-19735 (2022). (DOI: 10.1039/d2ra00867j) (abstract)

Determining the interlayer shearing in twisted bilayer MoS2 by nanoindentation, YF Sun and YJ Wang and EZ Wang and BL Wang and HY Zhao and YP Zeng and QH Zhang and YH Wu and L Gu and XY Li and K Liu, NATURE COMMUNICATIONS, 13, 3898 (2022). (DOI: 10.1038/s41467-022-31685-7) (abstract)

Unravelling the alkali transport properties in nanocrystalline A(3)OX (A = Li, Na, X = Cl, Br) solid state electrolytes. A theoretical prediction, L Van Duong and MT Nguyen and YA Zulueta, RSC ADVANCES, 12, 20029-20036 (2022). (DOI: 10.1039/d2ra03370d) (abstract)

Computational indentation in highly cross-linked polymer networks, MK Maurya and C Ruscher and D Mukherji and MK Singh, PHYSICAL REVIEW E, 106, 014501 (2022). (DOI: 10.1103/PhysRevE.106.014501) (abstract)

Reduction in thermal conductivity of monolayer WS2 caused by substrate effect, YF Zhang and Q Lv and AR Fan and LX Yu and HD Wang and WG Ma and RT Lv and X Zhang, NANO RESEARCH, 15, 9578-9587 (2022). (DOI: 10.1007/s12274-022-4560-7) (abstract)

A nanofluidic system based on cylindrical polymer brushes: how to control the size of nanodroplets, CW Li and H Merlitz and JU Sommer, SOFT MATTER, 18, 5598-5604 (2022). (DOI: 10.1039/d2sm00527a) (abstract)

Interface chemistry effects in nanofluids: Experimental and computational study of oil-based nanofluids with gold nanoplates, I Carrillo-Berdugo and J Sampalo-Guzman and R Grau-Crespo and D Zorrilla and J Navas, JOURNAL OF MOLECULAR LIQUIDS, 362, 119762 (2022). (DOI: 10.1016/j.molliq.2022.119762) (abstract)

Mechanisms of CdTe(100) sublimation, I Khatri and JG Amar, SURFACE SCIENCE, 725, 122147 (2022). (DOI: 10.1016/j.susc.2022.122147) (abstract)

Thermal conductivities of hydrogen encapsulated boron nitride and hybrid boron nitride-carbon nanotubes using molecular dynamics simulations, JFN Dethan and JJ Yeo and MA Rhamdhani and V Swamy, MATERIALS TODAY COMMUNICATIONS, 32, 103947 (2022). (DOI: 10.1016/j.mtcomm.2022.103947) (abstract)

Uniaxial ratcheting behavior and molecular dynamics simulation evaluation of 316LN stainless steel, C Hong and T Chen and ZH Li and AB Du and M Liu and P Liu and YH Lu, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 849, 143535 (2022). (DOI: 10.1016/j.msea.2022.143535) (abstract)

Quantifying the atomistic free-volume morphology of materials with graph theory, J Chapman and N Goldman, COMPUTATIONAL MATERIALS SCIENCE, 213, 111623 (2022). (DOI: 10.1016/j.commatsci.2022.111623) (abstract)

Molecular models of hematite, goethite, kaolinite, and quartz: Surface terminations, ionic interactions, nano topography, and water coordination, LO Filippov and LA Silva and AM Pereira and LC Bastos and JCG Correia and K Silva and A Picarra and Y Foucaud, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 650, 129585 (2022). (DOI: 10.1016/j.colsurfa.2022.129585) (abstract)

Gas Adsorption Capacity of Type-II Kerogen at a Varying Burial Depth, H Wu and L Wen and L Zhang and DB Wang and N Li and ML Yang, ENERGY & FUELS, 36, 7472-7482 (2022). (DOI: 10.1021/acs.energyfuels.2c01176) (abstract)

Effect of deformation conditions on compression phase transformation of AZ31, QH Yang and BW Yang and ZB Chu and C Xue and YG Li and LF Tuo and H Gao, NANOTECHNOLOGY REVIEWS, 11, 2547-2564 (2022). (DOI: 10.1515/ntrev-2022-0151) (abstract)

Molecular Dynamics Simulations of Polymer Nanocomposites Welding: Interfacial Structure, Dynamics and Strength, RS Chen and ZY Zhang and MY Zhou and Y Han and FZ Li and J Liu and LQ Zhang, MACROMOLECULAR RAPID COMMUNICATIONS, 43, 2200221 (2022). (DOI: 10.1002/marc.202200221) (abstract)

Controlling polymorphism: general discussion, R Cedeno and A Cruz- Cabeza and R Drummond-Brydson and MK Dudek and K Edkins and K Fichthorn and AR Finney and I Ford and JM Galloway and R Grossier and J Kim and C Kuttner and L Maini and F Meldrum and M Miller and P Morris and SON Lill and B Pokroy and S Price and IB Rietveld and J Rimer and K Roberts and J Rogal and M Salvalaglio and J Sefcik and WH Sun and S Veesler and P Vekilov and H Wheatcroft and M Whittaker and R Zhao, FARADAY DISCUSSIONS, 235, 508-535 (2022). (DOI: 10.1039/d2fd90023h) (abstract)

Molecular dynamics simulation of bubble nucleation in hydrophilic nanochannels by surface heating, M Gupta and SC Maroo, MOLECULAR SIMULATION, 48, 1356-1361 (2022). (DOI: 10.1080/08927022.2022.2092616) (abstract)

Molecular dynamics study of domain switching dynamics in KNbO3 and BaTiO3, R Khadka and P Keblinski, JOURNAL OF MATERIALS SCIENCE, 57, 12929-12946 (2022). (DOI: 10.1007/s10853-022-07407-1) (abstract)

Virtual diffraction simulations using the quasi-coarse-grained dynamics method to understand and interpret plasticity contributions during in situ shock experiments, A Mishra and K Ma and AM Dongare, JOURNAL OF MATERIALS SCIENCE, 57, 12782-12796 (2022). (DOI: 10.1007/s10853-022-07365-8) (abstract)

Local inversion of the chemical environment representations, M Cobelli and P Cahalane and S Sanvito, PHYSICAL REVIEW B, 106, 035402 (2022). (DOI: 10.1103/PhysRevB.106.035402) (abstract)

Large-Area Uniaxial-Oriented Growth of Free-Standing Thin Films at the Liquid-Air Interface with Millimeter-Sized Grains, WG Zhu and YM Zhang and JH Shen and YF Shi and MX Li and J Lian, ACS NANO, 16, 11802-11814 (2022). (DOI: 10.1021/acsnano.1c07662) (abstract)

Unravelling free volume in branched-cation ionic liquids based on silicon, E Bakis and K Goloviznina and ICM Vaz and D Sloboda and D Hazens and V Valkovska and I Klimenkovs and A Padua and MC Gomes, CHEMICAL SCIENCE, 13, 9062-9073 (2022). (DOI: 10.1039/d2sc01696f) (abstract)

Probing the stochastic fracture behavior of twisted bilayer graphene: Efficient ANN based molecular dynamics simulations for complete probabilistic characterization, KK Gupta and A Roy and T Mukhopadhyay and L Roy and S Dey, MATERIALS TODAY COMMUNICATIONS, 32, 103932 (2022). (DOI: 10.1016/j.mtcomm.2022.103932) (abstract)

Molecular Simulation of Benzene Adsorption in Graphitic and Amorphous Carbon Slit Pores, EV Ivanova and A Emelianova and AF Khalizov and GY Gor, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 67, 1765-1778 (2022). (DOI: 10.1021/acs.jced.2c00063) (abstract)

Effects of local chemical ordering on defect evolution in NiFe concentrated solid solution alloy, SS Huang and J Zhang and YX Xiong and SH Ma and B Xu and SJ Zhao, JOURNAL OF NUCLEAR MATERIALS, 568, 153877 (2022). (DOI: 10.1016/j.jnucmat.2022.153877) (abstract)

Simulating the chromatin-mediated phase separation of model proteins with multiple domains, M Ancona and CA Brackley, BIOPHYSICAL JOURNAL, 121, 2600-2612 (2022). (DOI: 10.1016/j.bpj.2022.05.039) (abstract)

Molecular dynamics simulation and experimental investigation on deformation anisotropy of gallium nitride Ga-plane and N-plane nano- scratching, J Song and H Zhou and YM Xu and W Jiang and CW Zhang, SOLID STATE COMMUNICATIONS, 353, 114866 (2022). (DOI: 10.1016/j.ssc.2022.114866) (abstract)

Regulatable thermal conductivity and excellent mass transport of water- filled carbon nanotube as capillary wicks, TT Miao and ZY Liu and DS Chen and M An and WG Ma, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 195, 123211 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123211) (abstract)

Effects of graphene size and arrangement on crack propagation of graphene/aluminum composites, N Wei and SH Zhao and ZH Li and BX Ou and AP Hua and JH Zhao, ACTA PHYSICA SINICA, 71, 134702 (2022). (DOI: 10.7498/aps.71.20212203) (abstract)

Fundamentals of secondary process aids in oil sands extraction, R Manica and BL Xiang and TZ Bai and MN Ashani and JQ Li and MD Li and ZQ Zhang and QX Liu, CANADIAN JOURNAL OF CHEMICAL ENGINEERING, 100, 2682-2706 (2022). (DOI: 10.1002/cjce.24476) (abstract)

Sequence Effects on the Glass Transition of a Model Copolymer System, WF Drayer and DS Simmons, MACROMOLECULES, 55, 5926-5937 (2022). (DOI: 10.1021/acs.macromol.2c00664) (abstract)

Multiscale modeling assessment of the interfacial properties and critical aspect ratio of structurally defected graphene in polymer nanocomposites for defect engineering, D Shin and I Jeon and S Yang, EUROPEAN JOURNAL OF MECHANICS A-SOLIDS, 96, 104728 (2022). (DOI: 10.1016/j.euromechsol.2022.104728) (abstract)

The grain boundary effect on shock induced spallation of polycrystalline uranium, DL Luan and YB Wang and MC Li and J Chen, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 228, 107491 (2022). (DOI: 10.1016/j.ijmecsci.2022.107491) (abstract)

Shear direction induced transition mechanism from grain boundary migration to sliding in a cylindrical copper bicrystal, AP Hua and JH Zhao, INTERNATIONAL JOURNAL OF PLASTICITY, 156, 103370 (2022). (DOI: 10.1016/j.ijplas.2022.103370) (abstract)

Strong reduction of thermal conductivity of WSe2 with introduction of atomic defects, BW Wang and XF Yan and HJ Yan and YQ Cai, NANOTECHNOLOGY, 33, 275706 (2022). (DOI: 10.1088/1361-6528/ac622d) (abstract)

Accessing negative Poisson's ratio of graphene by machine learning interatomic potentials, J Wu and E Zhou and ZZ Qin and XL Zhang and GZ Qin, NANOTECHNOLOGY, 33, 275710 (2022). (DOI: 10.1088/1361-6528/ac5cfd) (abstract)

Adenine oligomer directed synthesis of chiral gold nanoparticles, NH Cho and YB Kim and YY Lee and SW Im and RM Kim and JW Kim and SD Namgung and HE Lee and H Kim and JH Han and HW Chung and YH Lee and JW Han and KT Nam, NATURE COMMUNICATIONS, 13, 3831 (2022). (DOI: 10.1038/S41467-022-31513-y) (abstract)

Homogeneous interfacial water structure favors realizing a low-friction coefficient state, PS Ma and Y Liu and X Sang and JJ Tan and SJ Ye and LR Ma and Y Tian, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 626, 324-333 (2022). (DOI: 10.1016/j.jcis.2022.06.157) (abstract)

Interactions between screw dislocation and twin boundary in high- entropy alloy: A molecular dynamic study, D Wu and SY Shuang and YX Liang and XB Tian and GZ Kang and X Zhang, COMPUTATIONAL MATERIALS SCIENCE, 213, 111626 (2022). (DOI: 10.1016/j.commatsci.2022.111626) (abstract)

Research on optimizing strength and ductility of HfNbTaZr dual-phase high-entropy alloy by tuning chemical short-range order, S Guo and M Wang and S Sui and JQ Li and H Chen and XH Hao and XC Zhao and X Lin, INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS, 108, 105942 (2022). (DOI: 10.1016/j.ijrmhm.2022.105942) (abstract)

Machine learning assisted insights into the mechanical strength of nanocrystalline graphene oxide, YH Xu and Q Shi and ZY Zhou and K Xu and YW Lin and Y Li and ZS Zhang and JY Wu, 2D MATERIALS, 9, 035002 (2022). (DOI: 10.1088/2053-1583/ac635d) (abstract)

Molecular dynamics study of fatigue behavior of nickel single-crystal under cyclic shear deformation and hyper-gravity condition, YD Xiao and XJ Deng and YW Ma and BW Huang and WY Hu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 055006 (2022). (DOI: 10.1088/1361-651X/ac6e7b) (abstract)

Mechanical properties of carbon nanotube reinforced polyurethane matrix using computational method: a molecular dynamics study, MH Pebdani and R Sabetvand, PHYSICA SCRIPTA, 97, 075402 (2022). (DOI: 10.1088/1402-4896/ac6cae) (abstract)

Using geophysical data to quantify stress transmission in gap-graded granular materials, M Otsubo and R Kuwano and C O'Sullivan and T Shire, GEOTECHNIQUE, 72, 565-582 (2022). (DOI: 10.1680/jgeot.19.P.334) (abstract)

Computational analysis of mechanical behavior and potential energy of thermoresponsive copper-tantalum nanoalloy, MK Gupta and V Panwar and RP Mahapatra, JOURNAL OF MOLECULAR MODELING, 28, 187 (2022). (DOI: 10.1007/s00894-022-05183-y) (abstract)

Temperature-induced different deformation mechanisms for compressive behavior of nanotwinned Cu: molecular dynamics simulation, ZL Yang and XY Ding and Y Yang and SA Cao, JOURNAL OF NANOPARTICLE RESEARCH, 24, 127 (2022). (DOI: 10.1007/s11051-022-05514-3) (abstract)

Interfacial interaction-driven rheological properties of quartz nanofluids from molecular dynamics simulations and density functional theory calculations, ZY Lou and C Cheng and YQ Cui and H Tian, JOURNAL OF MOLECULAR MODELING, 28, 189 (2022). (DOI: 10.1007/s00894-022-05177-w) (abstract)

Deformation mechanisms of nano-twinned Ag-doped Cu alloys with grain boundary affect zone segregation, G Li and FT Li and QX Cai and RP Wang and F Zhang, JOURNAL OF NANOPARTICLE RESEARCH, 24, 134 (2022). (DOI: 10.1007/s11051-022-05511-6) (abstract)

Computational analysis on mechanical property reinforcement of nylon 6 polymer and nanofiller dispersion through addition of CNT/Graphene/CNT- Graphene nanofillers, MR Roth and WA Pisani and DN Wedgeworth and JK Newman and MK Shukla, JOURNAL OF POLYMER RESEARCH, 29, 294 (2022). (DOI: 10.1007/s10965-022-03147-7) (abstract)

X-ray diffraction study and molecular dynamic simulation of liquid Al- Cu alloys: a new data and interatomic potentials comparison, YO Kashyrina and AS Muratov and VP Kazimirov and OS Roik, JOURNAL OF MOLECULAR MODELING, 28, 203 (2022). (DOI: 10.1007/s00894-022-05181-0) (abstract)

Viscosity in water from first-principles and deep-neural-network simulations, C Malosso and LF Zhang and R Car and S Baroni and D Tisi, NPJ COMPUTATIONAL MATERIALS, 8, 139 (2022). (DOI: 10.1038/s41524-022-00830-7) (abstract)

Anisotropic Mechanics of 2D Materials, ZD Gao and ZHY Jiang and JD Li and BW Li and YY Long and XM Li and J Yin and WL Guo, ADVANCED ENGINEERING MATERIALS, 24, 2200519 (2022). (DOI: 10.1002/adem.202200519) (abstract)

Study of brine-halite phase separation through optical constringence and molecular dynamics, VM Lenart and LS de Lara and SL Gomez and RF Turchiello, EUROPEAN PHYSICAL JOURNAL E, 45, 57 (2022). (DOI: 10.1140/epje/s10189-022-00214-1) (abstract)

Ultrafast Modulation of the Molten Metal Surface Tension under Femtosecond Laser Irradiation, CH Li and HT Liang and Y Yang and ZY Yu and X Zhang and XM Ma and WL Lu and ZR Sun and Y Cheng, CHINESE PHYSICS LETTERS, 39, 077901 (2022). (DOI: 10.1088/0256-307X/39/7/077901) (abstract)

Fluid-Driven Transport of Round Sediment Particles: From Discrete Simulations to Continuum Modeling, Q Zhang and E Deal and JT Perron and JG Venditti and SJ Benavides and M Rushlow and K Kamrin, JOURNAL OF GEOPHYSICAL RESEARCH-EARTH SURFACE, 127, e2021JF006504 (2022). (DOI: 10.1029/2021JF006504) (abstract)

Method to determine the electron-ion temperature relaxation rate from test particle distributions, DJ Bernstein and SD Baalrud, PHYSICS OF PLASMAS, 29, 072705 (2022). (DOI: 10.1063/5.0093797) (abstract)

Optimizing the fracture toughness of a dual cross-linked hydrogel via molecular dynamics simulation, N Hu and YM Wang and RB Ma and WF Zhang and B Li and XY Zhao and LQ Zhang and YY Gao, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 17605-17614 (2022). (DOI: 10.1039/d2cp02478k) (abstract)

Deformation of Copper Nanowire under Coupled Tension-Torsion Loading, HQ Lu and B Dong and JQ Zhang and CF Lu and HF Zhan, NANOMATERIALS, 12, 2203 (2022). (DOI: 10.3390/nano12132203) (abstract)

Thermophoresis and thermal orientation of Janus nanoparticles in thermal fields, F Bresme and JD Olarte-Plata and A Chapman and P Albella and C Green, EUROPEAN PHYSICAL JOURNAL E, 45, 59 (2022). (DOI: 10.1140/epje/s10189-022-00212-3) (abstract)

Mechanical Properties of Single-Crystal Calcite and Their Temperature and Strain-Rate Effects, CC Luo and XH Yang and J Li, MATERIALS, 15, 4613 (2022). (DOI: 10.3390/ma15134613) (abstract)

Highly Selective Semihydrogenation via a Wettability-Regulated Mass Transfer Process, M Zhang and X Duan and Y Zhu and Y Yan and T Zhao and M Liu and L Jiang, ACS CATALYSIS, 12, 8494-8502 (2022). (DOI: 10.1021/acscatal.2c01325) (abstract)

Exploring the Impact of the Linker Length on Heat Transport in Metal- Organic Frameworks, S Wieser and T Kamencek and R Schmid and N Bedoya- Martinez and E Zojer, NANOMATERIALS, 12, 2142 (2022). (DOI: 10.3390/nano12132142) (abstract)

Study on the Hydrogen Embrittlement of Nanograined Materials with Different Grain Sizes by Atomistic Simulation, JQ Li and ZY Wu and F Wang and L Zhang and CL Zhou and C Lu and L Teng and QF Lin, MATERIALS, 15, 4589 (2022). (DOI: 10.3390/ma15134589) (abstract)

Maximizing friction by liquid flow clogging in confinement, S Chen and ZJ Guo and HG Zhang and I Pagonabarraga and XR Zhang, EUROPEAN PHYSICAL JOURNAL E, 45, 60 (2022). (DOI: 10.1140/epje/s10189-022-00208-z) (abstract)

Classical molecular dynamic simulations and modeling of inverse bremsstrahlung heating in low Z weakly coupled plasmas, R Devriendt and O Poujade, PHYSICS OF PLASMAS, 29, 073301 (2022). (DOI: 10.1063/5.0091662) (abstract)

Atomistic understanding of incipient plasticity in BCC refractory high entropy alloys, XR Liu and DP Hua and W Wang and Q Zhou and S Li and JQ Shi and YX He and HF Wang, JOURNAL OF ALLOYS AND COMPOUNDS, 920, 166058 (2022). (DOI: 10.1016/j.jallcom.2022.166058) (abstract)

Shape Transformations and Self-Assembly of Hairy Particles under Confinement, M Borowko and T Staszewski, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 23, 7919 (2022). (DOI: 10.3390/ijms23147919) (abstract)

Atomistic Investigation of the Titanium Carbide MXenes under Impact Loading, K Xia and HF Zhan and XJ Zhang and ZY Li, NANOMATERIALS, 12, 2456 (2022). (DOI: 10.3390/nano12142456) (abstract)

Mechanical Load-Induced Atomic-Scale Deformation Evolution and Mechanism of SiC Polytypes Using Molecular Dynamics Simulation, HX Wang and S Gao and RK Kang and XG Guo and HG Li, NANOMATERIALS, 12, 2489 (2022). (DOI: 10.3390/nano12142489) (abstract)

Study on Nanoporous Graphene-Based Hybrid Architecture for Surface Bonding, XH Song and MX Chen and JS Zhang and R Zhang and W Zhang, NANOMATERIALS, 12, 2483 (2022). (DOI: 10.3390/nano12142483) (abstract)

The Microstructural Evolution of Nickel Single Crystal under Cyclic Deformation and Hyper-Gravity Conditions: A Molecular Dynamics Study, XJ Deng and YD Xiao and YW Ma and BW Huang and WY Hu, METALS, 12, 1128 (2022). (DOI: 10.3390/met12071128) (abstract)

Interatomic Potential for InP, D Chrobak and A Majtyka-Pilat and G Ziolkowski and A Chrobak, MATERIALS, 15, 4960 (2022). (DOI: 10.3390/ma15144960) (abstract)

Effect of anharmonicity on the thermal conductivity of amorphous silica, XY Zhu and C Shao, PHYSICAL REVIEW B, 106, 014305 (2022). (DOI: 10.1103/PhysRevB.106.014305) (abstract)

High-resolution simulations of chromatin folding at genomic rearrangements in malignant B cells provide mechanistic insights into proto-oncogene deregulation, D Rico and D Kent and N Karataraki and A Mikulasova and R Berlinguer-Palmini and BA Walker and BM Javierre and LJ Russell and CA Brackley, GENOME RESEARCH, 32, 1355-1366 (2022). (DOI: 10.1101/gr.276028.121) (abstract)

Structural, Dynamic, and Vibrational Properties of NaNO2 Aqueous Solution from Classical Molecular Dynamics, EV Tararushkin, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 96, 1439-1444 (2022). (DOI: 10.1134/S0036024422070305) (abstract)

Autocorrelation Functions of the Translational and Rotational Velocities of Water, VP Voloshin and YI Naberukhin, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 96, 1415-1418 (2022). (DOI: 10.1134/S0036024422070342) (abstract)

Research on solid-phase sintering mechanism and mechanical properties of Fe9.5Co (at%) elastocaloric refrigeration alloy through molecular dynamics simulation, XF Li and YJ Shi and JX Chen and JY An and Q Wang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 19, 2314-2329 (2022). (DOI: 10.1016/j.jmrt.2022.05.163) (abstract)

Protein structural bioinformatics: An overview, VD Paiva and ID Gomes and CR Monteiro and MV Mendonca and PM Martins and CA Santana and V Goncalves-Almeida and SC Izidoro and RC de Melo-Minardi and SD Silveira, COMPUTERS IN BIOLOGY AND MEDICINE, 147, 105695 (2022). (DOI: 10.1016/j.compbiomed.2022.105695) (abstract)

Effect of Grain Size and Twin Boundary Spacing on Plastic Deformation of Nano-polycrystalline Al Alloy by Molecular Dynamics Study, JQ Ren and D Yang and Q Wang and XF Lu and XD Zhang and HT Xue and FL Tang and YT Ding, RARE METAL MATERIALS AND ENGINEERING, 51, 2436-2445 (2022). (abstract)

Richtmyer-Meshkov instability with ionization at extreme impact conditions, SH Huang and JW Zhang and JC Ding and XS Luo, PHYSICS OF FLUIDS, 34, 072101 (2022). (DOI: 10.1063/5.0095991) (abstract)

Evaluation of different particle-actuation modes in molecular dynamics and their impact on nanoscale flow behaviors, QS Guan and BC Shan and RX Wang and G Feng and ZL Guo, PHYSICS OF FLUIDS, 34, 072006 (2022). (DOI: 10.1063/5.0097328) (abstract)

Hypocrystalline ceramic aerogels for thermal insulation at extreme conditions, JR Guo and SB Fu and YP Deng and X Xu and S Laima and DZ Liu and PY Zhang and J Zhou and H Zhao and HX Yu and SX Dang and JI Zhang and YD Zhao and H Li and XF Duan, NATURE, 606, 909-+ (2022). (DOI: 10.1038/s41586-022-04784-0) (abstract)

Scaling laws in fragmentation kinetics, A Osinsky and N Brilliantov, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 603, 127785 (2022). (DOI: 10.1016/j.physa.2022.127785) (abstract)

Atomic modeling assessment of the interaction distance and effective bias for small defect clusters absorption at a void in BCC Fe, YH Wang and F Gao and BD Wirth, JOURNAL OF NUCLEAR MATERIALS, 568, 153882 (2022). (DOI: 10.1016/j.jnucmat.2022.153882) (abstract)

The Effects of Temperature and Impact Velocity on the Shock Wave Response of Pore-Embedded Metallic Glasses, I Patra and AM Abdulhadi and FS Fahim and BS Bashar and T Alawsi and M Salmani, ADVANCES IN MATERIALS SCIENCE AND ENGINEERING, 2022, 6111294 (2022). (DOI: 10.1155/2022/6111294) (abstract)

Interfacial thermal transport properties and its effect on thermal conductivity of functionalized BNNS/epoxy composites, Z Liu and XY Sun and JL Xie and X Zhang and JH Li, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 195, 123031 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123031) (abstract)

Ballistic resistance of twisted bilayer graphene with interlayer sp(3)-bonding on SiC substrate, H Tian and B Zhang, COMPUTATIONAL MATERIALS SCIENCE, 213, 111610 (2022). (DOI: 10.1016/j.commatsci.2022.111610) (abstract)

Understanding the kinetic anisotropy of the soft-sphere bcc crystal- melt interfaces, YS Wang and Z Liang and X Zhang and WL Lu and ZY Yu and XM Ma and HT Liang and Y Yang, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 264004 (2022). (DOI: 10.1088/1361-648X/ac6647) (abstract)

Scalable multiscale modeling of platelets with 100 million particles, CN Han and P Zhang and YC Zhu and GJ Cong and JR Kozloski and CC Yang and LL Zhang and YF Deng, JOURNAL OF SUPERCOMPUTING, 78, 19707-19724 (2022). (DOI: 10.1007/s11227-022-04648-4) (abstract)

Effects of preexisting cracks on tensile behavior and deformation mechanism of boron nitride nanoribbons: A molecular dynamics investigation, R Rezaei and SMV Allaei, JOURNAL OF MATERIALS RESEARCH, 37, 4522-4532 (2022). (DOI: 10.1557/s43578-022-00607-0) (abstract)

Molecular dynamics study on the effect of Ni atoms on the crack arrest performance of Fe-Ni alloy, C Yang and GL Deng and X Xing and Q Han and HB Liu, MATERIALS AND CORROSION-WERKSTOFFE UND KORROSION, 73, 1879-1887 (2022). (DOI: 10.1002/maco.202213229) (abstract)

Mesoscale Modeling of Micellization and Adsorption of Surfactants and Surfactant-Like Polymers in Solution: Challenges and Opportunities, VV Ginzburg, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 61, 15473-15487 (2022). (DOI: 10.1021/acs.iecr.2c01512) (abstract)

C/H/O/F/Al ReaxFF Force Field Development and Application to Study the Condensed-Phase Poly(vinylidene fluoride) and Reaction Mechanisms with Aluminum, YW Gao and WB Zhu and T Wang and DE Yilmaz and ACT van Duin, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 11058-11074 (2022). (DOI: 10.1021/acs.jpcc.2c02043) (abstract)

Molecular Dynamics study of the effect on the interfacial activity of Alkylamine-Modified graphene oxide, BA Arenas-Blanco and L Munoz- Rugeles and R Cabanzo-Hernandez and E Mejia-Ospino, JOURNAL OF MOLECULAR LIQUIDS, 362, 119724 (2022). (DOI: 10.1016/j.molliq.2022.119724) (abstract)

In-situ study of the impact of temperature and architecture on the interfacial structure of microgels, S Bochenek and F Camerin and E Zaccarelli and A Maestro and MM Schmidt and W Richtering and A Scotti, NATURE COMMUNICATIONS, 13, 3744 (2022). (DOI: 10.1038/s41467-022-31209-3) (abstract)

Effects of branching and polydispersity on thermal conductivity of paraffin waxes, MW Boomstra and MWJ van Asseldonk and BJ Geurts and VM Nazarychev and AV Lyulin, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 195, 123192 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123192) (abstract)

Position-dependent memory kernel in generalized Langevin equations: Theory and numerical estimation, H Vroylandt and P Monmarche, JOURNAL OF CHEMICAL PHYSICS, 156, 244105 (2022). (DOI: 10.1063/5.0094566) (abstract)

Finite-size effects in the diffusion dynamics of a glass-forming binary mixture with large size ratio, V Vaibhav and J Horbach and P Chaudhuri, JOURNAL OF CHEMICAL PHYSICS, 156, 244501 (2022). (DOI: 10.1063/5.0090330) (abstract)

Topological descriptor of thermal conductivity in amorphous Si, E Minamitani and T Shiga and M Kashiwagi and I Obayashi, JOURNAL OF CHEMICAL PHYSICS, 156, 244502 (2022). (DOI: 10.1063/5.0093441) (abstract)

Role of alpha -> epsilon -> alpha phase transformation on the spall behavior of iron at atomic scales, K Ma and AM Dongare, JOURNAL OF MATERIALS SCIENCE, 57, 12556-12571 (2022). (DOI: 10.1007/s10853-022-07381-8) (abstract)

The role of intramolecular relaxations on the structure and stability of vapor-deposited glasses, AX Zhang and AR Moore and HQ Zhao and S Govind and SE Wolf and Y Jin and PJ Walsh and RA Riggleman and Z Fakhraai, JOURNAL OF CHEMICAL PHYSICS, 156, 244703 (2022). (DOI: 10.1063/5.0087600) (abstract)

Equation of state for confined fluids, V Braten and DT Zhang and M Hammer and A Aasen and SK Schnell and O Wilhelmsen, JOURNAL OF CHEMICAL PHYSICS, 156, 244504 (2022). (DOI: 10.1063/5.0096875) (abstract)

Energy, angle, and temperature dependencies of the sticking of D atoms on Li surfaces, PS Krstic and S Abe and E Schiltz-Rouse and ET Ostrowski and BE Koel, JOURNAL OF APPLIED PHYSICS, 131, 243304 (2022). (DOI: 10.1063/5.0096816) (abstract)

Improving the Efficiency of Variationally Enhanced Sampling with Wavelet-Based Bias Potentials, B Pampel and O Valsson, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 4127-4141 (2022). (DOI: 10.1021/acs.jctc.2c00197) (abstract)

Calculations of the Evolution of the Ca L-23 Fine Structure in Amorphous Calcium Carbonate, K Kahil and P Raiteri and JD Gale and P Rez, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c03440) (abstract)

A quantitative criterion to predict atomic disordering during high velocity nanoparticle impact, TV Chitrakar and MF Becker and D Kovar, JOURNAL OF AEROSOL SCIENCE, 165, 106042 (2022). (DOI: 10.1016/j.jaerosci.2022.106042) (abstract)

Effects of Various Cross Sections on Elastoplastic Behavior of Fe Nanowires under Tension/Compression, SMN Souq and FA Ghasemi and MMS Fakhrabadi, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE (2022). (DOI: 10.1007/s11665-022-07091-x) (abstract)

Gaussian approximation potential for amorphous Si : H, D Unruh and RV Meidanshahi and SM Goodnick and G Csanyi and GT Zimanyi, PHYSICAL REVIEW MATERIALS, 6, 065603 (2022). (DOI: 10.1103/PhysRevMaterials.6.065603) (abstract)

Configurational entropy significantly influences point defect thermodynamics and diffusion in crystalline silicon, JP Luo and CY Zhou and YJ Cheng and QH Li and LJ Liu and JF Douglas and T Sinno, PHYSICAL REVIEW MATERIALS, 6, 064603 (2022). (DOI: 10.1103/PhysRevMaterials.6.064603) (abstract)

Effect of Temperature on Fe-Polytetrafluoroethylene Friction Coefficient Using Molecular Dynamics Simulation, D Pan and HB Wang and LX Sun and KF Zhu and XH Hao, TRIBOLOGY TRANSACTIONS, 65, 705-715 (2022). (DOI: 10.1080/10402004.2022.2077871) (abstract)

Phosphorene grain boundary effect on phonon transport and phononic applications, XJ Wang and QJ Wang and XY Liu and ZX Huang and XJ Liu, NANOTECHNOLOGY, 33, 265704 (2022). (DOI: 10.1088/1361-6528/ac60db) (abstract)

The omega(3) scaling of the vibrational density of states in quasi-2D nanoconfined solids, YX Yu and CX Yang and M Baggioli and AE Phillips and A Zaccone and L Zhang and R Kajimoto and M Nakamura and DH Yu and L Hong, NATURE COMMUNICATIONS, 13, 3649 (2022). (DOI: 10.1038/s41467-022-31349-6) (abstract)

Multi-technique Approach to Unravel the (Dis)order in Amorphous Materials, F Tavanti and A Calzolari, ACS OMEGA (2022). (DOI: 10.1021/acsomega.2c01359) (abstract)

Role of the Mineral in the Self-Healing of Cracks in Human Enamel, AJ Lew and E Beniash and PUPA Gilbert and MJ Buehler, ACS NANO (2022). (DOI: 10.1021/acsnano.1c10407) (abstract)

Computational Study of Low-Energy Pt-Ion Implantation into Graphene for Single-Atom Catalysis, H Wang and JT Tian and LX Guo and X Guo and ZF Yan and J Zheng and QJ Feng and W Zhou and JM Xue, ACS APPLIED NANO MATERIALS, 5, 8583-8593 (2022). (DOI: 10.1021/acsanm.2c02051) (abstract)

Molecular mechanics of Ag nanowire transfer processes subjected to contact loading by a PDMS substrate, M Kang and H Lee and S Hong and J Choi, NANOSCALE HORIZONS, 7, 1073-1081 (2022). (DOI: 10.1039/d2nh00212d) (abstract)

Adsorptive Structure and Mobility on Carbon Nanotube Exteriors Using Benzoic Acid as a Molecular Probe of Amphiphilic Water Contaminants, I Arsano and S Talapatra and XM Ma and M Tsige, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c01929) (abstract)

Machine learning for metallurgy V: A neural-network potential for zirconium, M Liyanage and D Reith and V Eyert and WA Curtin, PHYSICAL REVIEW MATERIALS, 6, 063804 (2022). (DOI: 10.1103/PhysRevMaterials.6.063804) (abstract)

Molecular Dynamics Study of Compressive Properties and Atomistic Behavior of Boron Nitride Nanosheets Reinforced in Aluminum Matrix Composites, JM Li and YH Huang and YQ Zhou and FL Zhu, JOM, 74, 3518-3530 (2022). (DOI: 10.1007/s11837-022-05381-2) (abstract)

Toward High-level Machine Learning Potential for Water Based on Quantum Fragmentation and Neural Networks, JF Liu and JG Lan and X He, JOURNAL OF PHYSICAL CHEMISTRY A, 126, 3926-3936 (2022). (DOI: 10.1021/acs.jpca.2c00601) (abstract)

Bouncing and spinning of amorphous Lennard-Jones nanoparticles under oblique collisions, ML Nietiadi and HM Urbassek, SCIENTIFIC REPORTS, 12, 10699 (2022). (DOI: 10.1038/s41598-022-14754-1) (abstract)

Developing a nitrile-based lithium-conducting electrolyte for low temperature operation, SA Langevin and MM McGuire and NQ Le and E Ragasa and T Hamann and G Ferguson and CE Chung and J Domenico and JSS Ko, JOURNAL OF MATERIALS CHEMISTRY A, 10, 19972-19983 (2022). (DOI: 10.1039/d2ta03240f) (abstract)

Van der Waals Template-Assisted Low-Temperature Epitaxial Growth of 2D Atomic Crystals, LJ Niu and YY Li and M Zhao and ZJ Liu and MJ Zhang and CC Ding and ZJ Dou and YH She and KN Zhang and ZT Luo and LJ Zhang and S Wang, ADVANCED FUNCTIONAL MATERIALS, 32, 2202580 (2022). (DOI: 10.1002/adfm.202202580) (abstract)

The Origin of Moire-Level Stick-Slip Behavior on Graphene/h-BN Heterostructures, K Huang and HS Qin and S Zhang and QY Li and WG Ouyang and YL Liu, ADVANCED FUNCTIONAL MATERIALS, 32, 2204209 (2022). (DOI: 10.1002/adfm.202204209) (abstract)

Polymer Vesicles in a Nanochannel under Flow Fields: A DPD Simulation Study, FS Wu and JP Lin and LQ Wang and SL Lin, MACROMOLECULAR THEORY AND SIMULATIONS, 31, 2200027 (2022). (DOI: 10.1002/mats.202200027) (abstract)

Improving the Accuracy of Atomistic Simulations of the Electrochemical Interface, R Sundararaman and D Vigil-Fowler and K Schwarz, CHEMICAL REVIEWS, 122, 10651-10674 (2022). (DOI: 10.1021/acs.chemrev.1c00800) (abstract)

Desalination Potential of Aquaporin-Inspired Functionalization of Carbon Nanotubes: Bridging Between Simulation and Experiment, A Guvensoy-Morkoyun and S Velioglu and MG Ahunbay and SB Tantekin- Ersolmaz, ACS APPLIED MATERIALS & INTERFACES, 14, 28174-28185 (2022). (DOI: 10.1021/acsami.2c03700) (abstract)

Nature of Dynamic Friction in a Humid Hydrophobic Nanocontact, O Noel and PE Mazeran and I Stankovic, ACS NANO (2022). (DOI: 10.1021/acsnano.2c02665) (abstract)

Viscoelasticity of Low-Molecular-Weight Polyelectrolytes, PA Bonnaud and H Ushiyama and S Tejima and JI Fujita, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c01448) (abstract)

Flow Reduction in Pore Networks of Packed Silica Nanoparticles: Insights from Mesoscopic Fluid Models, YD Xia and Q Rao and A Hamed and J Kane and V Semeykina and I Zharov and M Deo and Z Li, LANGMUIR (2022). (DOI: 10.1021/acs.langmuir.2c01038) (abstract)

The Impact of Thermal Enhance Layers on the Relaxation Effect in Analog RRAM, Y Xi and JS Tang and B Gao and F Xu and XY Li and YY Lu and H Qian and HQ Wu, IEEE TRANSACTIONS ON ELECTRON DEVICES, 69, 4254-4258 (2022). (DOI: 10.1109/TED.2022.3183958) (abstract)

Ion Specificity of Confined Ion-Water Structuring and Nanoscale Surface Forces in Clays, F Dragulet and A Goyal and K Ioannidou and RJM Pellenq and E Del Gado, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c01738) (abstract)

Low-energy Se ion implantation in MoS2 monolayers, MN Bui and S Rost and M Auge and JS Tu and LQ Zhou and I Aguilera and S Blugel and M Ghorbani-Asl and AV Krasheninnikov and A Hashemi and HP Komsa and L Jin and L Kibkalo and EN O'Connell and QM Ramasse and U Bangert and HC Hofsass and D Grutzmacher and BE Kardynal, NPJ 2D MATERIALS AND APPLICATIONS, 6, 42 (2022). (DOI: 10.1038/s41699-022-00318-4) (abstract)

Application of transfer learning to predict diffusion properties in metal-organic frameworks, Y Lim and J Kim, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 7, 1056-1064 (2022). (DOI: 10.1039/d2me00082b) (abstract)

Fractional calculus & machine learning methods based rubber stress- strain relationship prediction, DZ Li and JX Liu and ZY Zhang and MJ Yan and YN Dong and J Liu, MOLECULAR SIMULATION, 48, 944-954 (2022). (DOI: 10.1080/08927022.2022.2082420) (abstract)

Molecular interactions at the metal-liquid interfaces, M Orselly and J Devemy and A Bouvet-Marchand and A Dequidt and C Loubat and P Malfreyt, JOURNAL OF CHEMICAL PHYSICS, 156, 234705 (2022). (DOI: 10.1063/5.0095872) (abstract)

Enhanced dynamics in deep thermal cycling of a model glass, M Bruns and F Varnik, JOURNAL OF CHEMICAL PHYSICS, 156, 234501 (2022). (DOI: 10.1063/5.0094024) (abstract)

Tuning Network Connectivity of Silicate and Sodium Borosilicate Glasses by TiO2 for Enhanced Chemical Durability: Molecular Dynamics Simulation Investigations, P Sahu and SM Ali, LANGMUIR, 38, 7639-7663 (2022). (DOI: 10.1021/acs.langmuir.2c01081) (abstract)

Adsorption, Structure, and Dynamics of Short- and Long-Chain PFAS Molecules in Kaolinite: Molecular-Level Insights, N Loganathan and AK Wilson, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 56, 8043-8052 (2022). (DOI: 10.1021/acs.est.2c01054) (abstract)

New Insights into the Traditional Charge Compensation Theory: Amphoteric Behavior of TiO2 under the Guidance of Supply- Demand Relationship, ZS Bi and KJ Li and CH Jiang and JL Zhang and SF Ma and C Alberto and MM Sun and YS Bu and M Barati and S Ren, ACS OMEGA, 7, 21225-21232 (2022). (DOI: 10.1021/acsomega.2c02252) (abstract)

Pyrolysis Mechanism of Wheat Straw Based on ReaxFF Molecular Dynamics Simulations, ZW Liu and XK Ku and HH Jin, ACS OMEGA, 7, 21075-21085 (2022). (DOI: 10.1021/acsomega.2c01899) (abstract)

Self-Assembly of Miktoarm Star Polyelectrolytes in Solutions with Various Ionic Strengths, Bin L and YL Wang, ACS OMEGA, 7, 20791-20799 (2022). (DOI: 10.1021/acsomega.2c01317) (abstract)

Rectified and Salt Concentration Dependent Wetting of Hydrophobic Nanopores, JW Polster and F Aydin and JP de Souza and MZ Bazant and TA Pham and ZS Siwy, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2022). (DOI: 10.1021/jacs.2c03436) (abstract)

Role of torsional potential in chain conformation, thermodynamics, and glass formation of simulated polybutadiene melts, F Demydiuk and M Solar and H Meyer and O Benzerara and W Paul and J Baschnagel, JOURNAL OF CHEMICAL PHYSICS, 156, 234902 (2022). (DOI: 10.1063/5.0094536) (abstract)

Molecular Dynamics Investigation of Clustering in Aqueous Glycine Solutions, MB Sweatman and ND Afify and CA Ferreiro-Rangel and M Jorge and J Sefcik, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 4711-4722 (2022). (DOI: 10.1021/acs.jpcb.2c01975) (abstract)

Local Plastic Response and Slow Heterogeneous Dynamics of Supercooled Liquids, YW Li and YG Yao and MP Ciamarra, PHYSICAL REVIEW LETTERS, 128, 258001 (2022). (DOI: 10.1103/PhysRevLett.128.258001) (abstract)

Proton coupling and the multiscale kinetic mechanism of a peptide transporter, CH Li and Z Yue and S Newstead and GA Voth, BIOPHYSICAL JOURNAL, 121, 2266-2278 (2022). (DOI: 10.1016/j.bpj.2022.05.029) (abstract)

Paradigm ink with a temporally controllable processing-window for perovskite modules, ZH Liang and YC Hou and YD Ming and ZY Wei and S Priya and K Wang and CC Wu, JOURNAL OF MATERIALS CHEMISTRY A, 10, 14989-14999 (2022). (DOI: 10.1039/d2ta03437a) (abstract)

Room-Temperature Colossal Elastocaloric Effects in Three-Dimensional Graphene Architectures: An Atomistic Study, ZQ Zhao and WL Guo and ZH Zhang, ADVANCED FUNCTIONAL MATERIALS, 32, 2203866 (2022). (DOI: 10.1002/adfm.202203866) (abstract)

Selective Interactions of Soil Organic Matter Compounds with Calcite and the Role of Aqueous Ca, O Qafoku and A Andersen and WR Kew and RK Kukkadapu and SD Burton and L Kovarik and Q Zhao and ST Mergelsberg and TW Wietsma and CT Resch and JJ Moran and NP Qafoku and ME Bowden, ACS EARTH AND SPACE CHEMISTRY (2022). (DOI: 10.1021/acsearthspacechem.2c00016) (abstract)

Negative out-of-plane Poisson's ratio of bilayer graphane, VH Ho and DT Ho and CT Nguyen and SY Kim, NANOTECHNOLOGY, 33, 255705 (2022). (DOI: 10.1088/1361-6528/ac5da0) (abstract)

Tunable Anisotropic Lattice Thermal Conductivity in One-Dimensional Superlattices from Molecular Dynamics Simulations, XQ Wang and M An and WG Ma and X Zhang, JOURNAL OF THERMAL SCIENCE, 31, 1068-1075 (2022). (DOI: 10.1007/s11630-022-1661-2) (abstract)

Reversible Al Metal Anodes Enabled by Amorphization for Aqueous Aluminum Batteries, CS Yan and CD Lv and BE Jia and LX Zhong and X Cao and XL Guo and HJ Liu and WJ Xu and DB Liu and L Yang and JW Liu and HH Hng and W Chen and L Song and SZ Li and Z Liu and QY Yan and GH Yu, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 144, 11444-11455 (2022). (DOI: 10.1021/jacs.2c04820) (abstract)

Scaling Laws in Aeolian Sand Transport Under Low Sand Availability, S Kamath and YP Shao and EJR Parteli, GEOPHYSICAL RESEARCH LETTERS, 49, e2022GL097767 (2022). (DOI: 10.1029/2022GL097767) (abstract)

Nano-indentation investigation on nano-twinned Cu-Ag alloys with GBAZ segregation, DS Zhu and WL Ye and F Zhang and JQ Zhou and G Li and S Ni, MICRO & NANO LETTERS, 17, 233-241 (2022). (DOI: 10.1049/mna2.12128) (abstract)

Molecular dynamics modelling of amorphisation induced change in the mechanical properties of beta-Li2TiO3, DR Sahoo and N Swaminathan, MOLECULAR SIMULATION, 48, 1330-1342 (2022). (DOI: 10.1080/08927022.2022.2086982) (abstract)

Adamantanes as White-Light Emitters: Controlling the Arrangement and Functionality by External Coulomb Forces, J Belz and J Haust and MJ Muller and K Eberheim and S Schwan and S Gowrisankar and F Huppe and A Beyer and PR Schreiner and D Mollenhauer and S Sanna and S Chatterjee and K Volz, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 9843-9854 (2022). (DOI: 10.1021/acs.jpcc.2c02686) (abstract)

Molecular Insights into Guaiacols Hydrodeoxygenation on Nickel Nanoparticle Surfaces, CW Liu and HL Tao and C Lian and HL Liu, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 9724-9735 (2022). (DOI: 10.1021/acs.jpcc.2c02084) (abstract)

Development of an Efficient System for Blue Energy Production Based on Reverse Electrodialysis (RED) by Optimizing Electrolyte Composition: Experimental and Theoretical Simulations, SA Shah and Z Haider and M Shahbabaei and D Kim, ENERGY & FUELS, 36, 6353-6361 (2022). (DOI: 10.1021/acs.energyfuels.2c00763) (abstract)

Accelerators for Classical Molecular Dynamics Simulations of Biomolecules, D Jones and JE Allen and Y Yang and WFD Bennett and M Gokhale and N Moshiri and TS Rosing, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022). (DOI: 10.1021/acs.jctc.1c01214) (abstract)

A Deep Neural Network Potential for Water Confined in Graphene Nanocapillaries, W Zhao and H Qiu and WL Guo, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 10546-10553 (2022). (DOI: 10.1021/acs.jpcc.2c02423) (abstract)

Premelting layer during ice growth: role of clusters, SF Cui and HX Chen and ZP Zhao, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 15330-15339 (2022). (DOI: 10.1039/d2cp00412g) (abstract)

Developing Reaction Chemistry Models from Reactive Molecular Dynamics: TATB, EM Kober, PROPELLANTS EXPLOSIVES PYROTECHNICS, 47, e202100386 (2022). (DOI: 10.1002/prep.202100386) (abstract)

Tensile and Compressive Mechanical Properties of Polycrystalline Tungsten-Molybdenum Alloy, YQ Hu and JF Xu and YH Zhang and SH Ding and R Xia, PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE, 219, 2200288 (2022). (DOI: 10.1002/pssa.202200288) (abstract)

A molecular dynamics study of N-A-S-H gel with various Si/Al ratios, Y Chen and JS Dolado and ZM Li and SH Yin and QJ Yu and A Kostiuchenko and G Ye, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 105, 6462-6474 (2022). (DOI: 10.1111/jace.18597) (abstract)

Inositol Hexakisphosphate (IP6) Accelerates Immature HIV-1 Gag Protein Assembly toward Kinetically Trapped Morphologies, AJ Pak and M Gupta and M Yeager and GA Voth, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 144, 10417-10428 (2022). (DOI: 10.1021/jacs.2c02568) (abstract)

On the Performance of Vertically Aligned Graphene Array Membranes for Desalination, W Toh and EYM Ang and RM Lin and ZS Liu and TY Ng, ACS APPLIED MATERIALS & INTERFACES, 14, 27405-27412 (2022). (DOI: 10.1021/acsami.2c05425) (abstract)

Enhanced Interfacial Integrity for Chain Growth Polymer Carbon Fiber Composites via Surface-Initiated Polymerization, SY He and TR Walsh, ACS APPLIED MATERIALS & INTERFACES, 14, 27157-27167 (2022). (DOI: 10.1021/acsami.2c04126) (abstract)

A force field for molecular dynamics simulations of iron oxide system, ZH Zhang and SY He and Y Mao and LL Zhou and BC Ma and Y Li and B Chen and X Huang and N Gu, MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS, 283, 115803 (2022). (DOI: 10.1016/j.mseb.2022.115803) (abstract)

Deep neural network based quantum simulations and quasichemical theory for accurate modeling of molten salt thermodynamics, Y Shi and ST Lam and TL Beck, CHEMICAL SCIENCE, 13, 8265-8273 (2022). (DOI: 10.1039/d2sc02227c) (abstract)

Effect of conversion on epoxy resin properties: Combined molecular dynamics simulation and experimental study, N Shoji and K Sasaki and A Uedono and Y Taniguchi and K Hayashi and N Matsubara and T Kobayashi and T Yamashita, POLYMER, 254, 125041 (2022). (DOI: 10.1016/j.polymer.2022.125041) (abstract)

Atomistic migration mechanisms of 1210 symmetric tilt grain boundaries in magnesium, CL Xu and XB Tian and WT Jiang and QY Wang and HD Fan, INTERNATIONAL JOURNAL OF PLASTICITY, 156, 103362 (2022). (DOI: 10.1016/j.ijplas.2022.103362) (abstract)

Machine learning prediction of glass transition temperature of conjugated polymers from chemical structure, A Alesadi and ZQ Cao and ZF Li and S Zhang and HY Zhao and XD Gu and WJ Xia, CELL REPORTS PHYSICAL SCIENCE, 3, 100911 (2022). (DOI: 10.1016/j.xcrp.2022.100911) (abstract)

Developing a force field for the Ba1-xCaxZrO3 ferroelectric alloy: Prediction of a ferroelectric superlattice structure, J Zhang and Y Qi and AM Rappe, PHYSICAL REVIEW B, 105, 214204 (2022). (DOI: 10.1103/PhysRevB.105.214204) (abstract)

Fundamental effect of lead on mechanical properties of iron from a constructed iron-lead potential, ZY Shi and YJ Shen and DK Peng and YC Jiang and HR Gong, COMPUTATIONAL MATERIALS SCIENCE, 212, 111587 (2022). (DOI: 10.1016/j.commatsci.2022.111587) (abstract)

A molecular dynamics study of the effect of Coulomb Buckingham Potential on equilibrium structural properties of calcium titanate perovskite, SSI Almishal and TM Hatem and IS El-Mahallawi, CURRENT APPLIED PHYSICS, 40, 126-131 (2022). (DOI: 10.1016/j.cap.2021.08.011) (abstract)

Atomic insights into shock-induced spalling of polyurea by molecular dynamics simulation, KL Yao and ZL Liu and Z Zhuang, EXTREME MECHANICS LETTERS, 55, 101805 (2022). (DOI: 10.1016/j.eml.2022.101805) (abstract)

On the relative contributions of point defect clusters to macroscopic swelling of metals, T Jourdan and M Nastar, JOURNAL OF APPLIED PHYSICS, 131, 225103 (2022). (DOI: 10.1063/5.0094189) (abstract)

The atomistic mechanism of notch sensitivity on the deformation mode in metallic glasses, M Cheng and YX Zhang and LY Meng and XH Yao, JOURNAL OF APPLIED PHYSICS, 131, 225108 (2022). (DOI: 10.1063/5.0090253) (abstract)

Polymer-Assisted Condensation: A Mechanism for Hetero-Chromatin Formation and Epigenetic Memory, JU Sommer and H Merlitz and H Schiessel, MACROMOLECULES, 55, 4841-4851 (2022). (DOI: 10.1021/acs.macromol.2c00244) (abstract)

Molecular Mechanism Underpinning Stable Mechanical Performance and Enhanced Conductivity of Air-Aged Ionic Conductive Elastomers, B Yiming and ZX Zhang and YC Lu and XG Liu and C Creton and SZ Zhu and Z Jia and SX Qu, MACROMOLECULES, 55, 4665-4674 (2022). (DOI: 10.1021/acs.macromol.2c00161) (abstract)

Toward In Silico Design of Highly Tunable Liquid Crystal Elastomers, EIL Jull and RJ Mandle and T Raistrick and ZP Zhang and PJ Hine and HF Gleeson, MACROMOLECULES, 55, 4320-4330 (2022). (DOI: 10.1021/acs.macromol.2c00587) (abstract)

Unraveling the Molecular Interface and Boundary Problems in an Electrical Double Layer and Electroosmotic Flow, M Masuduzzaman and B Kim, LANGMUIR, 38, 7244-7255 (2022). (DOI: 10.1021/acs.langmuir.2c00734) (abstract)

Hydration of Linear Alkanes is Governed by the Small Length-Scale Hydrophobic Effect, H Singh and S Sharma, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 3805-3813 (2022). (DOI: 10.1021/acs.jctc.2c00219) (abstract)

Combined Deep Learning and Classical Potential Approach for Modeling Diffusion in UiO-66, SK Achar and JJ Wardzala and L Bernasconi and LF Zhang and JK Johnson, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 3593-3606 (2022). (DOI: 10.1021/acs.jctc.2c00010) (abstract)

Hypersensitivity of the Glass Transition to Pressure History in a Metal-Organic Framework Glass, A Qiao and SS Sorensen and M Stepniewska and CAN Biscio and L Fajstrup and Z Wang and XH Zhang and L Calvez and I Hung and ZH Gan and MM Smedskjaer and YZ Yue, CHEMISTRY OF MATERIALS, 34, 5030-5038 (2022). (DOI: 10.1021/acs.chemmater.2c00325) (abstract)

Accelerating amorphous polymer electrolyte screening by learning to reduce errors in molecular dynamics simulated properties, T Xie and A France-Lanord and YM Wang and J Lopez and MA Stolberg and M Hill and GM Leverick and R Gomez-Bombarelli and JA Johnson and Y Shao-Horn and JC Grossman, NATURE COMMUNICATIONS, 13, 3415 (2022). (DOI: 10.1038/s41467-022-30994-1) (abstract)

Mixing Thermodynamics and Flory-Huggins Interaction Parameterof Polyethylene Oxide/Polyethylene Oligomeric Blends fromKirkwood- BuffTheory and Molecular Simulations, F Venetsanos and SD Anogiannakis and DN Theodorou, MACROMOLECULES, 55, 4852-4862 (2022). (DOI: 10.1021/acs.macromol.2c00642) (abstract)

Modeling colloidal interactions that predict equilibrium and non- equilibrium states, BK Ryu and SM Fenton and TTD Nguyen and ME Helgeson and RN Zia, JOURNAL OF CHEMICAL PHYSICS, 156, 224101 (2022). (DOI: 10.1063/5.0086650) (abstract)

Flexible machine-learning interatomic potential for simulating structural disordering behavior of Li7La3Zr2O12 solid electrolytes, K Kim and A Dive and A Grieder and N Adelstein and SY Kang and LWF. Wan and BC Wood, JOURNAL OF CHEMICAL PHYSICS, 156, 221101 (2022). (DOI: 10.1063/5.0090341) (abstract)

Effects of heating rate on morphological evolution, microstructure, and mechanical properties of nanoporous gold, CD Wu and GW Hong, JOURNAL OF APPLIED PHYSICS, 131, 224304 (2022). (DOI: 10.1063/5.0093239) (abstract)

Dislocation induced FCC twinning at the HCP/FCC interfaces in a deformed Ti-5at.%Al alloy: Experiments and simulations, H Zhang and BQ Wei and XQ Ou and S Ni and KC Zhou and M Song, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 169, 110835 (2022). (DOI: 10.1016/j.jpcs.2022.110835) (abstract)

Molecular dynamics study of acoustic softening effect in ultrasonic vibration assisted tension of monocrystalline/polycrystalline coppers, YH Zhao and JQ Zhai and YJ Guan and FJ Chen and Y Liu and Y Li and J Lin, JOURNAL OF MATERIALS PROCESSING TECHNOLOGY, 307, 117666 (2022). (DOI: 10.1016/j.jmatprotec.2022.117666) (abstract)

Effects of void and temperature on fracture of Cu/Cu3Sn bilayers: A molecular dynamics study, CD Wu and KW Liu, MATERIALS TODAY COMMUNICATIONS, 31, 103833 (2022). (DOI: 10.1016/j.mtcomm.2022.103833) (abstract)

Theoretical study on the hydrogen capture and damage mechanisms of PuO2 nanograin boundary, L Zhang and LF Wang and B Sun and HF Liu and G Li and HL Yu and QL Zhang and HF Song, JOURNAL OF SOLID STATE CHEMISTRY, 313, 123314 (2022). (DOI: 10.1016/j.jssc.2022.123314) (abstract)

Understanding the Structural Collapse during Activation of Metal- Organic Frameworks with Copper Paddlewheels, SA Mohamed and Y Kim and J Lee and W Choe and J Kim, INORGANIC CHEMISTRY, 61, 9702-9709 (2022). (DOI: 10.1021/acs.inorgchem.2c01171) (abstract)

Grain Size and Heterophase Effects on Mechanical Properties of Mg-Cu Nanoglasses, Y Chen and J Ding and ZD Sha, FRONTIERS IN MATERIALS, 9, 908952 (2022). (DOI: 10.3389/fmats.2022.908952) (abstract)

New crowding states of ionic liquid induced by configuration change of ion adsorption on charged electrode, JL Ma and ST Zhao and ZY Li, ELECTROCHIMICA ACTA, 425, 140692 (2022). (DOI: 10.1016/j.electacta.2022.140692) (abstract)

Atomic Scale Insights into the First Reaction Stages Prior to Al/CuO Nanothermite Ignition: Influence of Porosity, H Jabraoui and A Esteve and M Schoenitz and EL Dreizin and C Rossi, ACS APPLIED MATERIALS & INTERFACES, 14, 29451-29461 (2022). (DOI: 10.1021/acsami.2c07069) (abstract)

Surface wettability effects on evaporating meniscus in nanochannels, M Ozsipahi and Y Akkus and A Beskok, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 136, 106166 (2022). (DOI: 10.1016/j.icheatmasstransfer.2022.106166) (abstract)

Triclinic tricalcium silicate: Structure and thermoelastic properties from molecular simulations, W Barbosa and T Honorio, CEMENT AND CONCRETE RESEARCH, 158, 106810 (2022). (DOI: 10.1016/j.cemconres.2022.106810) (abstract)

Mechanism of phenol and p-nitrophenol adsorption on kaolinite surface in aqueous medium: A molecular dynamics study, D Khan and J Kuntail and I Sinha, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 116, 108251 (2022). (DOI: 10.1016/j.jmgm.2022.108251) (abstract)

Atomistic investigation of fracture mechanisms in phosphorus- functionalized epoxy resins, H Xu and C Gao and ZX Meng and A Wang and SN Keten and ZJ Wu, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 227, 107412 (2022). (DOI: 10.1016/j.ijmecsci.2022.107412) (abstract)

A machine learning protocol for revealing ion transport mechanisms from dynamic NMR shifts in paramagnetic battery materials, M Lin and JF Xiong and MT Su and F Wang and XS Liu and YF Hou and RQ Fu and Y Yang and J Cheng, CHEMICAL SCIENCE, 13, 7863-7872 (2022). (DOI: 10.1039/d2sc01306a) (abstract)

Cellulose Nanocrystals: Tensile Strength and Failure Mechanisms Revealed Using Reactive Molecular Dynamics, A Gupta and A Khodayari and ACT van Duin and U Hirn and AW Van Vuure and D Seveno, BIOMACROMOLECULES, 23, 2243-2254 (2022). (DOI: 10.1021/acs.biomac.1c01110) (abstract)

Machine learning molecular dynamics simulations toward exploration of high-temperature properties of nuclear fuel materials: case study of thorium dioxide, K Kobayashi and M Okumura and H Nakamura and M Itakura and M Machida and MWD Cooper, SCIENTIFIC REPORTS, 12, 9808 (2022). (DOI: 10.1038/s41598-022-13869-9) (abstract)

Local Ice-like Structure at the Liquid Water Surface, NL Odendahl and PL Geissler, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 144, 11178-11188 (2022). (DOI: 10.1021/jacs.2c01827) (abstract)

Atomic-scale mechanism of carbon nucleation from a deep crustal fluid by replica exchange reactive molecular dynamics simulation, JM Leyssale and ME Galvez and PL Valdenaire and R Pellenq and ACT van Duin, GEOCHIMICA ET COSMOCHIMICA ACTA, 329, 106-118 (2022). (DOI: 10.1016/j.gca.2022.04.024) (abstract)

Atomistic modeling of Sigma 3 twin grain boundary in alloy 800H, C Dai and N Ofori-Opoku and A Prudil and M Welland, COMPUTATIONAL MATERIALS SCIENCE, 212, 111573 (2022). (DOI: 10.1016/j.commatsci.2022.111573) (abstract)

Nanofoam-like structure of surfactants in oil-water mixtures, DM Kovalev and VS Kravchenko and II Potemkin, JOURNAL OF MOLECULAR LIQUIDS, 360, 119568 (2022). (DOI: 10.1016/j.molliq.2022.119568) (abstract)

Drivers of Low Salinity Effect in Carbonate Reservoirs Using Molecular Dynamic Simulation, SA Goltapeh and S Abdolahi and J Jahren and R Miri and H Hellevang, JOURNAL OF MOLECULAR LIQUIDS, 360, 119490 (2022). (DOI: 10.1016/j.molliq.2022.119490) (abstract)

Sputtering and reflection processes from amorphous lithium surfaces by low-energy impacts of H and D atoms and D-2 molecules, PS Krstic and ET Ostrowski and FJ Dominguez-Gutierrez and S Abe and BE Koel, JOURNAL OF NUCLEAR MATERIALS, 568, 153848 (2022). (DOI: 10.1016/j.jnucmat.2022.153848) (abstract)

Understanding creep behavior of carbon fiber/epoxy interface via molecular dynamics simulation, LH Tam and RD Wu and MAN Minkeng and JQ Jiang and A Zhou and HL Hao and ZC Yu and C Wu, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES (2022). (DOI: 10.1080/15376494.2022.2088906) (abstract)

The effect of layer number on the gas permeation through nanopores within few-layer graphene, CX Cui and JW Jiang, NANOTECHNOLOGY, 33, 245702 (2022). (DOI: 10.1088/1361-6528/ac5a82) (abstract)

Control one-dimensional length of rectangular pore on graphene membrane for better desalination performance, SH Chen and JQ Ding and QJ Li and D He and YL Liu and L Wang and Q Lyu and MS Wang, NANOTECHNOLOGY, 33, 245705 (2022). (DOI: 10.1088/1361-6528/ac5c15) (abstract)

Impact of Cation-Ligand Interactions on the Permselectivity of Ligand- Functionalized Polymer Membranes in Single and Mixed Salt Systems, HS Sachar and ES Zofchak and N Marioni and ZD Zhang and S Kadulkar and TJ Duncan and BD Freeman and V Ganesan, MACROMOLECULES, 55, 4821-4831 (2022). (DOI: 10.1021/acs.macromol.2c00543) (abstract)

Thermal conductivity, heat capacity and thermal expansion of ettringite and metaettringite: Effects of the relative humidity and temperature, T Honorio, CEMENT AND CONCRETE RESEARCH, 159, 106865 (2022). (DOI: 10.1016/j.cemconres.2022.106865) (abstract)

Thermodynamic model of twisted bilayer graphene: Entropy matters, WD Yan and LQ Shui and WE Ouyang and Z Liu, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 167, 104972 (2022). (DOI: 10.1016/j.jmps.2022.104972) (abstract)

Evaluation of interface thermal transport of Cu-Graphene nanocomposite under cascade overlaps and its effects on irradiation-induced defects, M Amini and B Azadegan and H Akbarzadeh and R Gharaei, JOURNAL OF NUCLEAR MATERIALS, 567, 153839 (2022). (DOI: 10.1016/j.jnucmat.2022.153839) (abstract)

Theoretical investigation on the formation mechanism of carbonate ion in microbial self-healing concrete: Combined QC calculation and MD simulation, J Zhu and DJ Shen and BS Jin and SX Wu, CONSTRUCTION AND BUILDING MATERIALS, 342, 128000 (2022). (DOI: 10.1016/j.conbuildmat.2022.128000) (abstract)

A molecular dynamics simulation study on the role of graphene in enhancing the arc erosion resistance of Cu metal matrix, RY Xu and MY Zhou and X Wang and SY Matharage and JD Yan and A Connolly and Y Luo and Y Ding and ZD Wang, COMPUTATIONAL MATERIALS SCIENCE, 212, 111549 (2022). (DOI: 10.1016/j.commatsci.2022.111549) (abstract)

Sub-surface granular dynamics in the context of oblique, low-velocity impacts into angular granular media, PM Miklavcic and P Sanchez and E Wright and AC Quillen and H Askari, ICARUS, 385, 115089 (2022). (DOI: 10.1016/j.icarus.2022.115089) (abstract)

Atomic-scale understanding of the reversible HCP <-> FCC phase transition mechanisms at 10(1)over-bar1 twin tip in pure titanium, H Zhang and BQ Wei and XQ Ou and S Ni and HG Yan and M Song, INTERNATIONAL JOURNAL OF PLASTICITY, 156, 103357 (2022). (DOI: 10.1016/j.ijplas.2022.103357) (abstract)

Dynamics of transient cages in a model 2D supercooled liquid, G Krishnan and U Harbola, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 36, 2250065 (2022). (DOI: 10.1142/S0217979222500655) (abstract)

Drug Interactions with Plasticized PVCs, M Sahnoune and N Tokhadze and SEC El Kettani and J Devemy and F Goujon and P Chennell and A Dequidt and C Goutaudier and V Sautou and P Malfreyt, ACS APPLIED POLYMER MATERIALS, 4, 4538-4550 (2022). (DOI: 10.1021/acsapm.2c00532) (abstract)

Process-induced evolution of prismatic dislocation loop and its effect on mechanical properties, JY Li and XW Dong and HC Xie and CY Xu and JH Liu and JR Zhang, MATERIALS TODAY COMMUNICATIONS, 31, 103754 (2022). (DOI: 10.1016/j.mtcomm.2022.103754) (abstract)

Widom line of supercritical CO2 calculated by equations of state and molecular dynamics simulation, GL Liao and YT Du and F Zhang and E Jiaqiang and JW Chen and ER Leng, JOURNAL OF CO2 UTILIZATION, 62, 102075 (2022). (DOI: 10.1016/j.jcou.2022.102075) (abstract)

Thermal Activation of Gold Atom Diffusion in Au@Pt Nanorods, A Pedrazo-Tardajos and EA Irmak and V Kumar and A Sanchez-Iglesias and QY Chen and M Wirix and B Freitag and W Albrecht and S Van Aert and LM Liz- Marzan and S Bals, ACS NANO, 16, 9608-9619 (2022). (DOI: 10.1021/acsnano.2c02889) (abstract)

Thermodynamics up to the melting point in a TaVCrW high entropy alloy: Systematic ab initio study aided by machine learning potentials, Y Zhou and P Srinivasan and F Kormann and B Grabowski and R Smith and P Goddard and AI Duff, PHYSICAL REVIEW B, 105, 214302 (2022). (DOI: 10.1103/PhysRevB.105.214302) (abstract)

Molecular insights into methane hydrate growth in the presence of wax molecules, QY Liao and BH Shi and SF Song and X Duan and FR Yang and J Gong, FUEL, 324, 124743 (2022). (DOI: 10.1016/j.fuel.2022.124743) (abstract)

Unfolding behavior of self-folded boron nitride nanosheets inducing ductility of cementitious composites, JL Liu and N Hu and CL Chow and D Lau, APPLIED SURFACE SCIENCE, 599, 153818 (2022). (DOI: 10.1016/j.apsusc.2022.153818) (abstract)

Atomic-scale study of the mechanical properties of dual-phase fcc/bcc crystallites: influences of alloying elements and phase boundaries, Y Jiao and LC Xu and WJ Dan and YS Xu and WG Zhang, JOURNAL OF MATERIALS SCIENCE, 57, 11111-11131 (2022). (DOI: 10.1007/s10853-022-07307-4) (abstract)

Probing the Structural Details of Chitin Nanocrystal-Water Interfaces by Three-Dimensional Atomic Force Microscopy, A Yurtsever and PX Wang and F Priante and YM Jaques and K Miyata and MJ MacLachlan and AS Foster and T Fukuma, SMALL METHODS, 6, 2200320 (2022). (DOI: 10.1002/smtd.202200320) (abstract)

Water Weakening of Calcium Oxide, J Rimsza and A Ilgen, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 9493-9501 (2022). (DOI: 10.1021/acs.jpcc.2c01343) (abstract)

Thermal Energy Transport in Graphene/Graphitic Carbon Nitride Film, JR Song and ZH Xu and XG Liang and XD He, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 9482-9492 (2022). (DOI: 10.1021/acs.jpcc.2c01276) (abstract)

Development of a ReaxFF Force Field for Aqueous Phosphoenolpyruvate as a Novel Biomimetic Carbon Capture Absorbent, YH Huang and AS Wexler and KJ Bein and R Faller, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 9284-9292 (2022). (DOI: 10.1021/acs.jpcc.2c01841) (abstract)

Improved Random Batch Ewald Method in Molecular Dynamics Simulations, JY Liang and ZL Xu and Y Zhao, JOURNAL OF PHYSICAL CHEMISTRY A, 126, 3583-3593 (2022). (DOI: 10.1021/acs.jpca.2c01918) (abstract)

Dual phase patterning during a congruent grain boundary phase transition in elemental copper, L Frommeyer and T Brink and R Freitas and T Frolov and G Dehm and CH Liebscher, NATURE COMMUNICATIONS, 13, 3331 (2022). (DOI: 10.1038/s41467-022-30922-3) (abstract)

New Reactive Force Field for Simulations of MoS2 Crystallization, I Ponomarev and T Polcar and P Nicolini, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 9475-9481 (2022). (DOI: 10.1021/acs.jpcc.2c01075) (abstract)

Polarization-Dependent Selection Rules and Optical Spectrum Atlas of Twisted Bilayer Graphene Quantum Dots, YH Wang and GD Yu and M Roosner and MI Katsnelson and HQ Lin and SJ Yuan, PHYSICAL REVIEW X, 12, 021055 (2022). (DOI: 10.1103/PhysRevX.12.021055) (abstract)

Light-Controlled Reconfigurable Optical Synapse Based on Carbon Nanotubes/2D Perovskite Heterostructure for Image Recognition, YT Li and JZ Li and L Ren and K Xu and S Chen and L Han and H Liu and XL Guo and DL Yu and DH Li and L Ding and LM Peng and TL Ren, ACS APPLIED MATERIALS & INTERFACES, 14, 28221-28229 (2022). (DOI: 10.1021/acsami.2c05818) (abstract)

Superstretchable Elastomer from Cross-linked Ring Polymers, JL Wang and TC O'Connor and GS Grest and T Ge, PHYSICAL REVIEW LETTERS, 128, 237801 (2022). (DOI: 10.1103/PhysRevLett.128.237801) (abstract)

Toward a mechanistic understanding of cesium adsorption to todorokite: A molecular dynamics simulation study, H Kim and J Kim and SP Hyun and KD Kwon, JOURNAL OF HAZARDOUS MATERIALS, 436, 129250 (2022). (DOI: 10.1016/j.jhazmat.2022.129250) (abstract)

A Transfer Free Energy Based Implicit Solvent Model for Protein Simulations in Solvent Mixtures: Urea-Induced Denaturation as a Case Study, A Arsiccio and P Ganguly and JE Shea, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c00889) (abstract)

Exploring silicon 001 small angle symmetric tilt grain boundaries: Structures, energies and stress fields, W Wan and CX Tang and WN Zou, APPLIED SURFACE SCIENCE, 599, 153828 (2022). (DOI: 10.1016/j.apsusc.2022.153828) (abstract)

Thermal analysis of hydration process in the vicinity of the Copper matrix using molecular dynamics simulation for application in thermal engineering, WH Cai and R Sabetvand and AM Abed and D Toghraie and M Hekmatifar and A Rahbari and G Yasin and AH Abdulkadhim and GF Smaisim, ENERGY REPORTS, 8, 7468-7475 (2022). (DOI: 10.1016/j.egyr.2022.05.254) (abstract)

Mechanical characterization of reinforced vertically-aligned carbon nanotube array synthesized by shock-induced partial phase transition: insight from molecular dynamics simulations, A Edalatmanesh and M Mahnama and F Feghhi and MM Mashhadi, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 235401 (2022). (DOI: 10.1088/1361-648X/ac5e77) (abstract)

Tuning the Molecular Structure and Transport Property of bmimTf2N Using Electric Field, T Wang and XY Liu and S Xue and H Liu and MG He, JOURNAL OF THERMAL SCIENCE, 31, 1076-1083 (2022). (DOI: 10.1007/s11630-022-1648-z) (abstract)

Critical Evaluation of Reactive Force Fields for Vibrational Spectra: Case Study of Crystalline Cellulose I beta, ZY Liu and PW Chung, PROPELLANTS EXPLOSIVES PYROTECHNICS, 47, e202100376 (2022). (DOI: 10.1002/prep.202100376) (abstract)

Systematic Builder for All-Atom Simulations of Plastically Bonded Explosives, CY Li and BW Hamilton and TT Shen and L Alzate and A Strachan, PROPELLANTS EXPLOSIVES PYROTECHNICS, 47, e202200003 (2022). (DOI: 10.1002/prep.202200003) (abstract)

Development of Aluminum Scandium Nitride Molecular Dynamics Force Fields with Scalable Multi-Objective Bayesian Optimization, JM Sestito and M Kempner and TAL Harris and E Zarkadoula and Y Wang, JOM, 74, 3487-3497 (2022). (DOI: 10.1007/s11837-022-05344-7) (abstract)

Accelerated Deep Learning Dynamics for Atomic Layer Deposition of Al(Me)(3) and Water on OH/Si(111), H Nakata and M Filatov and CH Choi, ACS APPLIED MATERIALS & INTERFACES, 14, 26116-26127 (2022). (DOI: 10.1021/acsami.2c01768) (abstract)

Volume of a dislocation network, M Boleininger and SL Dudarev and DR Mason and E Martinez, PHYSICAL REVIEW MATERIALS, 6, 063601 (2022). (DOI: 10.1103/PhysRevMaterials.6.063601) (abstract)

Room-temperature all-solid-state lithium metal batteries based on ultrathin polymeric electrolytes, JW Feng and JY Wang and Q Gu and W Thitisomboon and DH Yao and YH Deng and P Gao, JOURNAL OF MATERIALS CHEMISTRY A, 10, 13969-13977 (2022). (DOI: 10.1039/d2ta02023h) (abstract)

Accelerated Graphitization of PAN-Based Carbon Fibers: K+-Effected Graphitization via Laser Irradiation, ZH Zhang and LJ Song and LS Cheng and J Tan and WM Yang, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 10, 8086-8093 (2022). (DOI: 10.1021/acssuschemeng.2c02417) (abstract)

Effects of structural inhomogeneity on equilibration processes in Langevin dynamics, O Mozafar and C Denniston, PHYSICAL REVIEW E, 105, 064109 (2022). (DOI: 10.1103/PhysRevE.105.064109) (abstract)

Brownian motion with time-dependent friction and single-particle dynamics in liquids, KN Lad and MK Patel and A Pratap, PHYSICAL REVIEW E, 105, 064107 (2022). (DOI: 10.1103/PhysRevE.105.064107) (abstract)

On the higher-order pseudo-continuum characterization of discrete kinematic results from experimental measurement or discrete simulation, MS Khorrami and JR Mianroodi and B Svendsen, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 166, 104953 (2022). (DOI: 10.1016/j.jmps.2022.104953) (abstract)

Wetting behavior of sessile droplet affected by chemical heterogeneity size: A theoretical and simulative analysis with consideration of contact line width, YS Wen and YS Liu, CHEMICAL ENGINEERING SCIENCE, 258, 117776 (2022). (DOI: 10.1016/j.ces.2022.117776) (abstract)

Molecular dynamics simulations of oxygen diffusion in barium titanate doped with Mg and Ca, W Preis, JOURNAL OF SOLID STATE CHEMISTRY, 312, 123290 (2022). (DOI: 10.1016/j.jssc.2022.123290) (abstract)

Effect of Aliphatic Chain Length on the Stress-Strain Response of Semiaromatic Polyamide Crystals, QP Yang and WJ Li and ST Stober and AB Burns and M Gopinadhan and A Martini, MACROMOLECULES, 55, 5071-5079 (2022). (DOI: 10.1021/acs.macromol.2c00081) (abstract)

Evaluating and manipulating bonding strength at multilayer graphene- copper interface via plasma functionalization, ZL Dong and SY Zhao and YY Zhang and J Yang and DB Xiong, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 848, 143391 (2022). (DOI: 10.1016/j.msea.2022.143391) (abstract)

CO2-Induced Two-Dimensional Amorphous TiO2 and Its Excellent Film- Forming Properties, PFF Yan and YXX Han and Q Xu, CHEMNANOMAT, 8, e202200216 (2022). (DOI: 10.1002/cnma.202200216) (abstract)

A unified approach for calculating free energies of liquid and defective crystals based on thermodynamic integration, JP Luo and CY Zhou and QH Li and LJ Liu, JOURNAL OF CHEMICAL PHYSICS, 156, 214113 (2022). (DOI: 10.1063/5.0095638) (abstract)

Catalytic Growth of Ultralong Graphene Nanoribbons on Insulating Substrates, BS Lyu and JJ Chen and S Lou and C Li and L Qiu and WG Ouyang and JX Xie and I Mitchell and TY Wu and AL Deng and C Hu and XL Zhou and PY Shen and SQ Ma and ZH Wu and K Watanabe and T Taniguchi and XQ Wang and Q Liang and JF Jia and M Urbakh and O Hod and F Ding and SY Wang and ZW Shi, ADVANCED MATERIALS, 34, 2200956 (2022). (DOI: 10.1002/adma.202200956) (abstract)

Modified Poisson-Boltzmann theory for polyelectrolytes in monovalent salt solutions with finite-size ions, H Vahid and A Scacchi and X Yang and T Ala-Nissila and M Sammalkorpi, JOURNAL OF CHEMICAL PHYSICS, 156, 214906 (2022). (DOI: 10.1063/5.0092273) (abstract)

Formation of Liquid Film in Heterogeneous Condensation of Water Vapor: Effects of Solid-Fluid Interaction and Sulfuric Acid Component, SH Lyu and ZZ Tang and Q Song and Z Yang and YY Duan, LANGMUIR, 38, 7085-7097 (2022). (DOI: 10.1021/acs.langmuir.2c00949) (abstract)

Molecular Dynamics Simulation of Nanodroplets Impacting Stripe-Textured Surfaces, R Li and PZ Zhu and ZH Yin and YM Xu, LANGMUIR, 38, 7058-7066 (2022). (DOI: 10.1021/acs.langmuir.2c00770) (abstract)

Will Polycrystalline Platinum Tip Sliding on a Gold(111) Surface Produce Regular Stick-Slip Friction?, RG Xu and GN Zhang and Y Xiang and J Garcia and YS Leng, LANGMUIR, 38, 6808-6816 (2022). (DOI: 10.1021/acs.langmuir.1c03268) (abstract)

Deep machine learning potential for atomistic simulation of Fe-Si-O systems under Earth's outer core conditions, C Zhang and L Tang and Y Sun and KM Ho and RM Wentzcovitch and CZ Wang, PHYSICAL REVIEW MATERIALS, 6, 063802 (2022). (DOI: 10.1103/PhysRevMaterials.6.063802) (abstract)

Delamination of MoS2/SiO2 interfaces under nanoindentation, J Ke and PH Ying and Y Du and B Zou and HR Sun and J Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 15991-16002 (2022). (DOI: 10.1039/d2cp00074a) (abstract)

The resistive nature of decomposing interfaces of solid electrolytes with alkali metal electrodes, JF Wang and AA Panchal and GS Gautam and P Canepa, JOURNAL OF MATERIALS CHEMISTRY A, 10, 19732-19742 (2022). (DOI: 10.1039/d2ta02202h) (abstract)

Engineering of a kinetically driven phase of phenoxazine by surface crystallisation, M Kaltenegger and S Hofer and R Resel and O Werzer and H Riegler and J Simbrunner and C Winkler and Y Geerts and J Liu, CRYSTENGCOMM, 24, 4921-4931 (2022). (DOI: 10.1039/d2ce00479h) (abstract)

Tailoring the hardness of aluminum surface reinforced with graphene and C3N nanosheets, M Roshan and AR Akbarzadeh and S Sadeghzadeh and A Maleki, DIAMOND AND RELATED MATERIALS, 127, 109139 (2022). (DOI: 10.1016/j.diamond.2022.109139) (abstract)

Mechanical stability of fluorinated-methane clathrate hydrates, P Wang and J Wang and K Xu and YW Lin and Q Shi and T Li and YQ Fu and ZS Zhang and JY Wu, JOURNAL OF MOLECULAR LIQUIDS, 360, 119553 (2022). (DOI: 10.1016/j.molliq.2022.119553) (abstract)

Atomistic Mechanisms of Binary Alloy Surface Segregation from Nanoseconds to Seconds Using Accelerated Dynamics, RB Garza and J Lee and MH Nguyen and A Garmon and D Perez and M Li and JC Yang and G Henkelman and WA Saidi, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022). (DOI: 10.1021/acs.jctc.2c00303) (abstract)

Temperature-induced electride transition in dense lithium, Y Wang and JJ Wang and A Hermann and SN Pan and JY Shi and HT Wang and DY Xing and J Sun, PHYSICAL REVIEW B, 105, 214101 (2022). (DOI: 10.1103/PhysRevB.105.214101) (abstract)

When mechanisms of coalescence and sintering at the nanoscale fundamentally differ: Molecular dynamics study, VM Samsonov and IV Talyzin and VV Puytov and SA Vasilyev and AA Romanov and MI Alymov, JOURNAL OF CHEMICAL PHYSICS, 156, 214302 (2022). (DOI: 10.1063/5.0075748) (abstract)

Understanding of glass-forming ability of Zr-Cu alloys from the perspective of vibrational entropy of crystalline phases, H Kang and J Wang and YH Zhang and ZJ Li and SD Feng and JT Huo and LM Wang, JOURNAL OF APPLIED PHYSICS, 131, 215103 (2022). (DOI: 10.1063/5.0093785) (abstract)

Multiscale simulation of temperature- and pressure-dependent nonlinear dynamics of PMMA/CNT composite plates, JF Wang and SQ Shi and YZ Liu and JP Yang and LH Tam, NONLINEAR DYNAMICS, 109, 1517-1550 (2022). (DOI: 10.1007/s11071-022-07511-6) (abstract)

Molecular dynamics study on evaporation of high-salinity wastewater droplet, LX Zhan and H Chen and H Zhou and QY Feng and LY Gu and LJ Yang and ZK Sun, APPLIED THERMAL ENGINEERING, 213, 118752 (2022). (DOI: 10.1016/j.applthermaleng.2022.118752) (abstract)

Buckling of functionally graded hydrogen-functionalized graphene reinforced beams based on machine learning-assisted micromechanics models, J Yang and SY Zhao and YY Zhang and YH Zhang and W Zhang and S Kitipornchai, EUROPEAN JOURNAL OF MECHANICS A-SOLIDS, 96, 104675 (2022). (DOI: 10.1016/j.euromechsol.2022.104675) (abstract)

Effects of vapor-liquid phase transitions on sound-wave propagation: A molecular dynamics study, Y Asano and H Watanabe and H Noguchi, PHYSICAL REVIEW FLUIDS, 7, 064302 (2022). (DOI: 10.1103/PhysRevFluids.7.064302) (abstract)

Effect of Ion Pair on Contact Angle for Phosphonium Ionic Liquids, T Liu and MH Rahman and PL Menezes and A Martini, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 4354-4363 (2022). (DOI: 10.1021/acs.jpcb.2c01989) (abstract)

Influences of iron and iron oxides on ultra-thin carbon-based tribofilm lubrication, TD Ta and AK Tieu and BH Tran, TRIBOLOGY INTERNATIONAL, 173, 107665 (2022). (DOI: 10.1016/j.triboint.2022.107665) (abstract)

Studying the effects of carbon nanotube contents on stretch-induced crystallization behavior of polyethylene/carbon nanotube nanocomposites using molecular dynamics simulations, J Yang and ZF Liu and ZP Zhou and YQ Ming and SM Li and TF Hao and YJ Nie, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 16021-16030 (2022). (DOI: 10.1039/d2cp01522f) (abstract)

Gas Adsorption and Diffusion Behaviors in Interfacial Systems Composed of a Polymer of Intrinsic Microporosity and Amorphous Silica: A Molecular Simulation Study, Y Yoshimoto and Y Tomita and K Sato and S Higashi and M Yamato and S Takagi and H Kawakami and I Kinefuchi, LANGMUIR, 38, 7567-7579 (2022). (DOI: 10.1021/acs.langmuir.2c00661) (abstract)

Stretchable Thermal Interface Materials by Tailoring the Chain Relaxation at the Filler/Polymer Interface, WB Ye and ZQ Ye and T Liang and XL Zeng and ZB Wen and LL Ren and R Sun and XL Zeng, ACS APPLIED POLYMER MATERIALS (2022). (DOI: 10.1021/acsapm.1c01871) (abstract)

Interaction between migrating (10 <(1)over bar > 2) twin boundary and extended < a > dislocations inside twin in pure Mg, Y Yue and J Nie, SCRIPTA MATERIALIA, 218, 114842 (2022). (DOI: 10.1016/j.scriptamat.2022.114842) (abstract)

Electrically Suppressed Outflow of Confined Liquid in Hydrophobic Nanopores, Y Gao and MT Yin and HZ Zhang and BX Xu, ACS NANO, 16, 9420-9427 (2022). (DOI: 10.1021/acsnano.2c02240) (abstract)

Tuning the interfacial friction force and thermal conductance by altering phonon properties at contact interface, Y Dong and YS Ding and ZY Rui and FM Lian and WB Hui and J Wu and ZG Wu and PX Yan, NANOTECHNOLOGY, 33, 235401 (2022). (DOI: 10.1088/1361-6528/ac56ba) (abstract)

Predicting stress-strain behavior of carbon nanotubes using neural networks, V Kosmerl and I Stajduhar and M Canadija, NEURAL COMPUTING & APPLICATIONS, 34, 17821-17836 (2022). (DOI: 10.1007/s00521-022-07430-y) (abstract)

Catalyst and substrate-free synthesis of graphene nanosheets by unzipping C-60 fullerene clusters using a pulse current method, SS Kim and HW Kim and A Mirzaei and W Oum and H Ham and YJ Kwon and S Mosleh- Shirazi and KY Shin and DJ Yu and SW Kang and EB Kim, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 149, 106831 (2022). (DOI: 10.1016/j.mssp.2022.106831) (abstract)

Molecular dynamics simulations of microstructural evolution of irradiated (U,Pu)O-2 studied via simulated XRD patterns, L Van Brutzel and P Fossati and A Chartier, JOURNAL OF NUCLEAR MATERIALS, 567, 153834 (2022). (DOI: 10.1016/j.jnucmat.2022.153834) (abstract)

Evaluation of hydrogen storage ability of hydroquinone clathrates using molecular simulations, T Mendez-Morales and H Montes-Campos and M Perez-Rodriguez and MM Pineiro, JOURNAL OF MOLECULAR LIQUIDS, 360, 119487 (2022). (DOI: 10.1016/j.molliq.2022.119487) (abstract)

Interlayer shear coupling in bilayer graphene, JL Liu and CH Zhu and ZL Zhang and QC Ren and XW Zhang and Y Zhang and YH Jin and W Qiu and HT Wang and JH Zhao and P Zhao, NPJ 2D MATERIALS AND APPLICATIONS, 6, 38 (2022). (DOI: 10.1038/s41699-022-00314-8) (abstract)

Non-Isothermal Dissolutive Wetting of Al-Ni and Cu-Ni Alloy Nanodroplets on a Cu(100) Substrate, SY Wang and ZJ Wang and SL Wang and YR Yang and CL Huang and XD Wang, JOURNAL OF THERMAL SCIENCE, 31, 1135-1144 (2022). (DOI: 10.1007/s11630-022-1624-7) (abstract)

Sr-Doped Superionic Hydrogen Glass: Synthesis and Properties of SrH22, DV Semenok and WH Chen and XL Huang and D Zhou and IA Kruglov and AB Mazitov and M Galasso and C Tantardini and X Gonze and AG Kvashnin and AR Oganov and T Cui, ADVANCED MATERIALS, 34, 2200924 (2022). (DOI: 10.1002/adma.202200924) (abstract)

Exploring dielectric spectra of polymer through molecular dynamics simulations, XD Yang and W Chen and Y Ren and LY Chu, MOLECULAR SIMULATION, 48, 935-943 (2022). (DOI: 10.1080/08927022.2022.2083122) (abstract)

Slip-Line-Guided Growth of Graphene, YLZ Li and HY Liu and ZH Chang and HX Li and SX Wang and L Lin and HL Peng and YJ Wei and LZ Sun and ZF Liu, ADVANCED MATERIALS, 34, 2201188 (2022). (DOI: 10.1002/adma.202201188) (abstract)

Diffusion behavior of gas molecules in the one-dimensional channel of AlPO4-5 molecular sieves, ZH Huang and LY Huang and WK Chen and J Jing and XF Liang and LS Zhang and YZ Tang and ZM Liu and Y He and HF Li, MICROPOROUS AND MESOPOROUS MATERIALS, 340, 112024 (2022). (DOI: 10.1016/j.micromeso.2022.112024) (abstract)

Rational design of mixed-matrix metal-organic framework membranes for molecular separations, SJ Datta and A Mayoral and NMS Bettahalli and PM Bhatt and M Karunakaran and ID Carja and D Fan and PGM Mileo and R Semino and G Maurin and O Terasaki and M Eddaoudi, SCIENCE, 376, 1080-+ (2022). (DOI: 10.1126/science.abe0192) (abstract)

Microstructure evolution in high-pressure phase transformations of CrFeNi and CoCrFeMnNi alloys, CC Wang and JH Chen and JW Yeh and SJ Lin and SY Chang and YC Lo and CC Yen and KH Lin and CM Tseng and TN Lam and SA Chen and CS Wu and CK Chang and BH Lin and MT Tang and HS Sheu and SW Chen and EW Huang, JOURNAL OF ALLOYS AND COMPOUNDS, 918, 165383 (2022). (DOI: 10.1016/j.jallcom.2022.165383) (abstract)

Machine Learning Force Field Aided Cluster Expansion Approach to Configurationally Disordered Materials: Critical Assessment of Training Set Selection and Size Convergence, JZ Xie and XY Zhou and D Luan and H Jiang, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022). (DOI: 10.1021/acs.jctc.2c00017) (abstract)

Effect of crystallographic orientations on shock-induced plasticity for CoCrFeMnNi high-entropy alloy, BB Liu and ZY Jian and L Guo and XF Li and K Wang and HQ Deng and WY Hu and SF Xiao and DW Yuan, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 226, 107373 (2022). (DOI: 10.1016/j.ijmecsci.2022.107373) (abstract)

Molecular Simulations Probing the Adsorption and Diffusion of Ammonia, Nitrogen, Hydrogen, and Their Mixtures in Bulk MFI Zeolite and MFI Nanosheets at High Temperature and Pressure, R Patel and J Castro and M Tsapatsis and JI Siepmann, JOURNAL OF CHEMICAL AND ENGINEERING DATA (2022). (DOI: 10.1021/acs.jced.2c00086) (abstract)

Why are physical sputtering yields similar for incident ions with different masses?-physical sputtering yields of the Lennard-Jones system, NA Mauchamp and S Hamaguchi, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 55, 225209 (2022). (DOI: 10.1088/1361-6463/ac57dc) (abstract)

Nanoindentation of a nickel surface with twin boundaries using molecular dynamics simulations, Q Zhang and BR Zhou and YM Wang and ZF Zhang and ZW Zang and ZQ Lv, MATERIALS SCIENCE AND TECHNOLOGY, 38, 1218-1229 (2022). (DOI: 10.1080/02670836.2022.2075103) (abstract)

Coupled CFD-DEM modeling to predict how EPS affects bacterial biofilm deformation, recovery and detachment under flow conditions, YQ Xia and PG Jayathilake and BW Li and P Zuliani and D Deehan and J Longyear and P Stoodley and JJ Chen, BIOTECHNOLOGY AND BIOENGINEERING, 119, 2551-2563 (2022). (DOI: 10.1002/bit.28146) (abstract)

Insights into the thermal stability and conversion of carbon-based materials by using ReaxFF reactive force field: Recent advances and future directions, S AlAreeqi and D Bahamon and K Polychronopoulou and LF Vega, CARBON, 196, 840-866 (2022). (DOI: 10.1016/j.carbon.2022.05.035) (abstract)

Vorotis: Software for Voronoi tessellation analysis using the polyhedron code, K Nishio, COMPUTER PHYSICS COMMUNICATIONS, 278, 108418 (2022). (DOI: 10.1016/j.cpc.2022.108418) (abstract)

Composition dependence in glass-forming ability of Cu-Ag binary alloys, B Wu and L Kong and J Li, ACTA MATERIALIA, 235, 118059 (2022). (DOI: 10.1016/j.actamat.2022.118059) (abstract)

Mechanical properties are affected by coalescence mechanisms during sintering of metal powders: Case study of Al-Cu nanoparticles by molecular dynamics simulation, A Abedini and A Montazeri and A Malti and A Kardani, POWDER TECHNOLOGY, 405, 117567 (2022). (DOI: 10.1016/j.powtec.2022.117567) (abstract)

Dislocation-Induced Energy Dissipation in a Tunable Trilayer Graphene Resonator, L Yang and YF Huang and KH Liu and ZJ Wu and Q Zhou, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 10449-10458 (2022). (DOI: 10.1021/acs.jpcc.2c01878) (abstract)

Revelation of transport properties of ultra-thin ionomer films in catalyst layer of polymer electrolyte membrane fuel cells using molecular dynamics, JH Lee and HS Kang and SD Yim and YJ Sohn and SG Lee, APPLIED SURFACE SCIENCE, 598, 153815 (2022). (DOI: 10.1016/j.apsusc.2022.153815) (abstract)

Effect of expanded graphite on the thermal conductivity of sodium sulfate decahydrate (Na2SO4 center dot 10H(2)O) phase change composites, J Hirschey and M Goswami and DO Akamo and N Kumar and YZ Li and TJ LaClair and KR Gluesenkamp and S Graham, JOURNAL OF ENERGY STORAGE, 52, 104949 (2022). (DOI: 10.1016/j.est.2022.104949) (abstract)

Toward Recyclable Polymers: Ring-Opening Polymerization Enthalpy from First-Principles, H Tran and A Toland and K Stellmach and MK Paul and W Gutekunst and R Ramprasad, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13, 4778-4785 (2022). (DOI: 10.1021/acs.jpclett.2c00995) (abstract)

Modeling Speedup in Multi-OS Environments, BR Tauro and CH Liu and KC Hale, IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS, 33, 1436-1450 (2022). (DOI: 10.1109/TPDS.2021.3114984) (abstract)

Development of 2NN MEAM potential for Fe-Al and atomistic investigation of surface and interface properties of the inhibition layer in galvanized Fe, KF Chen and S Mun and M Baskes and M Horstemeyer and B Li, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 045001 (2022). (DOI: 10.1088/1361-651X/ac57a4) (abstract)

Heats of formation and stress-strain relationship of Fe-Cr solid solutions from a constructed Fe-Cr potential, DK Peng and YC Jiang and HR Gong and CP Liang, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 225702 (2022). (DOI: 10.1088/1361-648X/ac5312) (abstract)

Evaluating the applicability of classical and neural network interatomic potentials for modeling body centered cubic polymorph of magnesium, JF Troncoso and V Turlo, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 045009 (2022). (DOI: 10.1088/1361-651X/ac5ebc) (abstract)

Molecular dynamics simulation study on crystal anisotropy of single crystal Mg nano-scratch, YX Sun and JH Liu and JY Li and LG Dong and WH Zhao, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 484 (2022). (DOI: 10.1007/s00339-022-05581-2) (abstract)

Normalizing flows for atomic solids, P Wirnsberger and G Papamakarios and B Ibarz and S Racaniere and AJ Ballard and A Pritzel and C Blundell, MACHINE LEARNING-SCIENCE AND TECHNOLOGY, 3, 025009 (2022). (DOI: 10.1088/2632-2153/ac6b16) (abstract)

Effect of cryogenic nano-cutting on surface integrity of the single crystal gamma-TiAl alloy via atomic simulation, CL Lei and RC Feng and ZH Shao and HY Li and H Cao, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 491 (2022). (DOI: 10.1007/s00339-022-05640-8) (abstract)

Development of the new interatomic potentials for the wurtzite phase of ZnO, XW Wang and XW Sun and T Song and JH Tian and ZJ Liu, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 482 (2022). (DOI: 10.1007/s00339-022-05572-3) (abstract)

Advances in Molecular Modeling of Ion-Protein Interaction Systems Towards Accurate Electrostatics: Methods and Applications, LL Shen, JOURNAL OF COMPUTATIONAL BIOPHYSICS AND CHEMISTRY, 21, 473-483 (2022). (DOI: 10.1142/S2737416521420072) (abstract)

Unraveling the effects of interface orientation and crystallography on the deformation mechanisms of accumulative roll-bonded Cu-Nb- multilayered nanocomposites using molecular dynamics, A Thyagatur and LT Mushongera, JOURNAL OF MOLECULAR MODELING, 28, 166 (2022). (DOI: 10.1007/s00894-022-05155-2) (abstract)

The loading speed facilitating stress relaxation behaviors of surface- modified silicon: a molecular dynamics study, J Chen and L Fang and HQ Chen and K Sun and S Dang and J Han, JOURNAL OF MOLECULAR MODELING, 28, 160 (2022). (DOI: 10.1007/s00894-022-05136-5) (abstract)

Spatiotemporal insights into the femtosecond laser homogeneous and heterogeneous melting aluminum by atomistic-continuum modeling, Y Meng and PF Ji and L Jiang and G Lin and JW Guo, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 520 (2022). (DOI: 10.1007/s00339-022-05610-0) (abstract)

Aggregation behavior of partially contacted graphene sheets in six- carbon alkanes: all-atom molecular dynamics simulation, SH Chen and QJ Li and D He and YL Liu and L Wang and MS Wang, JOURNAL OF MOLECULAR MODELING, 28, 169 (2022). (DOI: 10.1007/s00894-022-05164-1) (abstract)

Study on deprotonation from radiation-induced ionized acrylate polymers including acid-generation promoters for improving chemically amplified resists, K Okamoto and A Konda and Y Ishimaru and T Kozawa and Y Nakagawa and M Nishimura, JAPANESE JOURNAL OF APPLIED PHYSICS, 61, 066505 (2022). (DOI: 10.35848/1347-4065/ac67ba) (abstract)

Investigation on the mechanical properties of nanocrystalline Ni-W alloy with segregated GBAZ, G Li and RP Wang and FT Li and DS Zhu and F Zhang, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 525 (2022). (DOI: 10.1007/s00339-022-05656-0) (abstract)

Unfolding the structural stability of nanoalloys via symmetry- constrained genetic algorithm and neural network potential, S Han and G Barcaro and A Fortunelli and S Lysgaard and T Vegge and HA Hansen, NPJ COMPUTATIONAL MATERIALS, 8, 121 (2022). (DOI: 10.1038/s41524-022-00807-6) (abstract)

Grain Size Effects on Mechanical Properties of Nanocrystalline Cu6Sn5 Investigated Using Molecular Dynamics Simulation, W Huang and KL Pan and B Wang and YB Gong, MATERIALS, 15, 3889 (2022). (DOI: 10.3390/ma15113889) (abstract)

Thermodynamic Formation Properties of Point Defects in Germanium Crystal, JP Luo and CY Zhou and QH Li and LJ Liu, MATERIALS, 15, 4026 (2022). (DOI: 10.3390/ma15114026) (abstract)

Molecular Dynamics Investigation of Spreading Performance of Physiological Saline on Surface, JH Pan and X Wang, MATERIALS, 15, 3925 (2022). (DOI: 10.3390/ma15113925) (abstract)

Phonon thermal transport in copper: The effect of size, crystal orientation, and grain boundaries, S Saether and MF Erichsen and SB Xiao and ZL Zhang and A Lervik and JY He, AIP ADVANCES, 12, 065301 (2022). (DOI: 10.1063/5.0094170) (abstract)

Mechanical Behaviors in Janus Transition-Metal Dichalcogenides: A Molecular Dynamics Simulation, F Yang and J Shang and LZ Kou and C Li and ZC Deng, NANOMATERIALS, 12, 1910 (2022). (DOI: 10.3390/nano12111910) (abstract)

Evolution of Preset Void and Damage Characteristics in Aluminum during Shock Compression and Release, YT Wan and JL Shao and GZ Yu and EF Guo and H Shu and XG Huang, NANOMATERIALS, 12, 1853 (2022). (DOI: 10.3390/nano12111853) (abstract)

Atomistic Simulations of the Permeability and Dynamic Transportation Characteristics of Diamond Nanochannels, BQ Li and B Dong and TX Shi and HF Zhan and YQ Zhang, NANOMATERIALS, 12, 1785 (2022). (DOI: 10.3390/nano12111785) (abstract)

Agglomeration Regimes of Particles under a Linear Laminar Flow: A Numerical Study, YZ Qian and SP Usher and PJ Scales and AD Stickland and A Alexiadis, MATHEMATICS, 10, 1931 (2022). (DOI: 10.3390/math10111931) (abstract)

Energy Deposition around Swift Carbon-Ion Tracks in Liquid Water, P de Vera and S Taioli and PE Trevisanutto and M Dapor and I Abril and S Simonucci and R Garcia-Molina, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 23, 6121 (2022). (DOI: 10.3390/ijms23116121) (abstract)

Methodologyfor Molecular Dynamics Simulation of Plastic Deformation of a Nickel/Graphene Composite, KA Krylova and LR Safina and SA Shcherbinin and JA Baimova, MATERIALS, 15, 4038 (2022). (DOI: 10.3390/ma15114038) (abstract)

Indenter Size Effect on Stress Relaxation Behaviors of Surface-modified Silicon: A Molecular Dynamics Study, J Chen and L Fang and HQ Chen and K Sun and J Han, JOURNAL OF WUHAN UNIVERSITY OF TECHNOLOGY-MATERIALS SCIENCE EDITION, 37, 370-377 (2022). (DOI: 10.1007/s11595-022-2541-z) (abstract)

Understanding the Anisotropic Mechanical Behavior of Single-Crystalline Alpha Quartz From the Insight of Molecular Dynamics, F Molaei, JOURNAL OF GEOPHYSICAL RESEARCH-SOLID EARTH, 127, e2021JB023681 (2022). (DOI: 10.1029/2021JB023681) (abstract)

EAPOTc: An integrated empirical interatomic potential optimization platform for compound solids, B Yao and Z Liu and R Zhang, COMPUTATIONAL MATERIALS SCIENCE, 211, 111551 (2022). (DOI: 10.1016/j.commatsci.2022.111551) (abstract)

Nanotwin-induced ductile mechanism in thermoelectric semiconductor PbTe, M Huang and PC Zhai and GD Li and Q An and GD Li and WJ Li and QJ Zhang and WA Goddard, MATTER, 5 (2022). (DOI: 10.1016/j.matt.2022.03.010) (abstract)

A dual non-covalent bonding constructed continuous interfacial structure for reducing interfacial thermal resistance, B Wu and Y Li and W Chen and BY Ding and P Chen and R Xia and JS Qian, JOURNAL OF MATERIALS CHEMISTRY A, 10, 13858-13867 (2022). (DOI: 10.1039/d2ta02651a) (abstract)

Fluid Behavior in Clay-Hosted Nanopores with Varying Salinity: Insights into Molecular Dynamics, H Xiong and D Devegowda, SPE JOURNAL, 27, 1396-1410 (2022). (DOI: 10.2118/209212-PA) (abstract)

Probing the Mechanical Properties of Porous Nanoshells by Nanoindentation, FJ Valencia and V Aurora and M Ramirez and CJ Ruestes and A Prada and A Varas and J Rogan, NANOMATERIALS, 12, 2000 (2022). (DOI: 10.3390/nano12122000) (abstract)

Mesoscale Modeling of Agglomeration of Molecular Bottlebrushes: Focus on Conformations and Clustering Criteria, SD Tu and CK Choudhury and M Giltner and I Luzinov and O Kuksenok, POLYMERS, 14, 2339 (2022). (DOI: 10.3390/polym14122339) (abstract)

Effect of the Interface on the Compressibility of Substances with Spherical Nano-Inhomogeneities on the Example of Al/C-60, V Reshetniak and O Reshetniak and A Aborkin and V Nederkin and A Filippov, NANOMATERIALS, 12, 2045 (2022). (DOI: 10.3390/nano12122045) (abstract)

Atomistic Insights into the Phase Transformation of Single-Crystal Silicon during Nanoindentation, YJ Chung and GH Lee and HG Beom, NANOMATERIALS, 12, 2071 (2022). (DOI: 10.3390/nano12122071) (abstract)

Structure and Dynamics of Adsorbed Dopamine on Solvated Carbon Nanotubes and in a CNT Groove, QZ Jia and BJ Venton and KH DuBay, MOLECULES, 27, 3768 (2022). (DOI: 10.3390/molecules27123768) (abstract)

Faceting and Twin-Twin Interactions in 1121 and 1122 Twins in Titanium, C Barrett and J Martinez and M Nitol, METALS, 12, 895 (2022). (DOI: 10.3390/met12060895) (abstract)

Effects of Tearing Conditions on the Crack Propagation in a Monolayer Graphene Sheet, J Shi and WH Yu and CW Hu and HY Duan and JX Ji and YY Kang and K Cai, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 23, 6471 (2022). (DOI: 10.3390/ijms23126471) (abstract)

Voronoi cell analysis: The shapes of particle systems, EA Lazar and JY Lu and CH Rycroft, AMERICAN JOURNAL OF PHYSICS, 90, 469-480 (2022). (DOI: 10.1119/5.0087591) (abstract)

Coupled surface-volume pyrolysis effects of carbon-phenolic resin composites under hyperthermal non-equilibrium flows, ZL Cui and ZF Ye and J Zhao and XC Sun and GC Yao and DS Wen, PHYSICS OF FLUIDS, 34, 062117 (2022). (DOI: 10.1063/5.0098325) (abstract)

Chaotic dynamics of small-sized charged Yukawa dust clusters, P Deshwal and M Yadav and C Prasad and S Sridev and Y Ahuja and S Maity and A Das, CHAOS, 32, 063136 (2022). (DOI: 10.1063/5.0086392) (abstract)

Positional information as a universal predictor of freezing, T Das and T Tlusty, EPL, 138, 57001 (2022). (DOI: 10.1209/0295-5075/ac32f5) (abstract)

Mechanical Performance and Deformation Behavior of CoCrNi Medium- Entropy Alloy at the Atomic Scale, ZF Liu and N Tian and YG Tong and YL Hu and DY Deng and MJ Zhang and ZH Cai and J Liu, CRYSTALS, 12, 753 (2022). (DOI: 10.3390/cryst12060753) (abstract)

Molecular dynamics study of microscopic deformation mechanism and tensile properties in AlxCoCrFeNi amorphous high-entropy alloys, J Jiang and WF Sun and N Luo, MATERIALS TODAY COMMUNICATIONS, 31, 103861 (2022). (DOI: 10.1016/j.mtcomm.2022.103861) (abstract)

Modeling cell biological features of meiotic chromosome pairing to study interlock resolution, EJ Navarro and WF Marshall and JC Fung, PLOS COMPUTATIONAL BIOLOGY, 18, e1010252 (2022). (DOI: 10.1371/journal.pcbi.1010252) (abstract)

An Atomistic Simulation of Special Tilt Boundaries in alpha-Ti: Structure, Energy, Point Defects, and Grain-Boundary Self-Diffusion, MG Urazaliev and ME Stupak and VV Popov, PHYSICS OF METALS AND METALLOGRAPHY, 123, 576-582 (2022). (DOI: 10.1134/S0031918X2206014X) (abstract)

Analysis of fatigue crack propagation mechanism of Ni3Al under supergravity at atomic size, L Ma and P Fei and CS Li and WY Hu, AIP ADVANCES, 12, 065223 (2022). (DOI: 10.1063/5.0090428) (abstract)

Computational study on the mechanical properties of lotus-type nanoporous magnesium under uniaxial tension and compression, WJ Zhu and CY Wang and W Li and XT Ma, MATERIALS EXPRESS, 12, 839-847 (2022). (DOI: 10.1166/mex.2022.2205) (abstract)

A new approach to modelling closed cell nanofoams and analysis of their mechanical properties, YO Yildiz, MATERIALS TODAY COMMUNICATIONS, 31, 103823 (2022). (DOI: 10.1016/j.mtcomm.2022.103823) (abstract)

Thermal conduction and rectification phenomena in nanoporous silicon membranes, KR Hahn and C Melis and L Colombo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 13625-13632 (2022). (DOI: 10.1039/d2cp00775d) (abstract)

Small-scale deformation behaviour of the AlCoCrFeNi2.1 eutectic high entropy alloy, SK Singh and G Kumar and PN Babu and S Pal and S Vashistha and MS Azam and S Dixit, PHILOSOPHICAL MAGAZINE, 102, 1708-1724 (2022). (DOI: 10.1080/14786435.2022.2080293) (abstract)

Machine learning for metallurgy IV: A neural network potential for Al- Cu-Mg and Al-Cu-Mg-Zn, D Marchand and WA Curtin, PHYSICAL REVIEW MATERIALS, 6, 053803 (2022). (DOI: 10.1103/PhysRevMaterials.6.053803) (abstract)

Disconnection-mediated motion of < 110 > tilt grain boundaries in alpha-Fe, N Kvashin and N Anento and A Serra, PHYSICAL REVIEW MATERIALS, 6, 053607 (2022). (DOI: 10.1103/PhysRevMaterials.6.053607) (abstract)

Predicting plasticity of amorphous solids from instantaneous normal modes, I Kriuchevskyi and TW Sirk and A Zaccone, PHYSICAL REVIEW E, 105, 055004 (2022). (DOI: 10.1103/PhysRevE.105.055004) (abstract)

Decipher the ultra-high strengthening and toughening efficiency of GNS- MgO/Mg layered composite with in-situ enhanced interface, YY Xiang and XJ Wang and HL Shi and XS Hu and C Xu and Q Zhang, CARBON, 196, 783-794 (2022). (DOI: 10.1016/j.carbon.2022.04.063) (abstract)

Application of atomic simulation for studying hydrogen embrittlement phenomena and mechanism in iron-based alloys, LS Dong and SZ Wang and GL Wu and JH Gao and XY Zhou and HH Wu and XP Mao, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 47, 20288-20309 (2022). (DOI: 10.1016/j.ijhydene.2022.04.119) (abstract)

Atomistic insights on the deformation mechanisms of Co-x(CrNi)(100-x) multicomponent alloys: The effect of Co content, N Zhang and KF Gan and ZM Li, COMPUTATIONAL MATERIALS SCIENCE, 211, 111559 (2022). (DOI: 10.1016/j.commatsci.2022.111559) (abstract)

Thermal behavior of Bi-Ni core-shell nanoparticles with different Ni shell thicknesses: A molecular dynamics study, YJ Wang and FZ Wang and ZY Qi and YP Wang and WB Yu, COMPUTATIONAL MATERIALS SCIENCE, 211, 111557 (2022). (DOI: 10.1016/j.commatsci.2022.111557) (abstract)

Effect of Symmetric Tilt and Twist Grain Boundaries on the Void Nucleation, Growth and Spall in polycrystalline Al : Multiscale modelling, S Madhavan and H Hemani and PV Lakshminarayana and VR Ikkurthi and M Warrier, COMPUTATIONAL MATERIALS SCIENCE, 211, 111543 (2022). (DOI: 10.1016/j.commatsci.2022.111543) (abstract)

Atomistic study of coreshell and functionally graded nanospheres under compressive loading, P Malakar and MA Anan and M Islam and MSH Thakur and S Mojumder, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 226, 107367 (2022). (DOI: 10.1016/j.ijmecsci.2022.107367) (abstract)

Influence of surface roughness on methane flow in shale kerogen nano- slits, PY Huang and LM Shen and F Maggi and ZW Chen and ZJ Pan, JOURNAL OF NATURAL GAS SCIENCE AND ENGINEERING, 103, 104650 (2022). (DOI: 10.1016/j.jngse.2022.104650) (abstract)

Extending ab initio simulations for the ion-ion structure factor of warm dense aluminum to the hydrodynamic limit using neural network potentials, M Schorner and HR Ruter and M French and R Redmer, PHYSICAL REVIEW B, 105, 174310 (2022). (DOI: 10.1103/PhysRevB.105.174310) (abstract)

Gel polymer dominated ion charging mechanisms within graphene nanochannels, HC Yang and JY Yang and CW Li and ZS Huang and A Bendavid and JH Yan and KF Cen and ZJ Han and Z Bo, JOURNAL OF POWER SOURCES, 541, 231684 (2022). (DOI: 10.1016/j.jpowsour.2022.231684) (abstract)

Imaging the facet surface strain state of supported multi-faceted Pt nanoparticles during reaction, M Dupraz and N Li and JM Carnis and LF Wu and S Labat and C Chatelier and R van de Poll and JP Hofmann and E Almog and SJ Leake and Y Watier and S Lazarev and F Westermeier and M Sprung and EJM Hensen and O Thomas and E Rabkin and MI Richard, NATURE COMMUNICATIONS, 13, 3003 (2022). (DOI: 10.1038/s41467-022-30592-1) (abstract)

Thermal transport of monolayer amorphous carbon and boron nitride, YT Zhang and YP Wang and YY Zhang and SX Du and ST Pantelides, APPLIED PHYSICS LETTERS, 120, 222201 (2022). (DOI: 10.1063/5.0089967) (abstract)

Breakdown of Archard law due to transition of wear mechanism from plasticity to fracture, JQ Hu and HX Song and S Sandfeld and XM Liu and YG Wei, TRIBOLOGY INTERNATIONAL, 173, 107660 (2022). (DOI: 10.1016/j.triboint.2022.107660) (abstract)

Polarisation of water under thermal fields: the effect of the molecular dipole and quadrupole moments, A Chapman and F Bresme, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 14924-14936 (2022). (DOI: 10.1039/d2cp00756h) (abstract)

Torsional fracture of carbon nanotube bundles: a reactive molecular dynamics study, ML Pereira and TD Oliveira and FF Monteiro and WF Da Cunha and PHD Neto and LA Ribeiro, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 15068-15074 (2022). (DOI: 10.1039/d2cp01589g) (abstract)

The microchannel type effects on water-Fe3O4 nanofluid atomic behavior: Molecular dynamics approach, XF Hu and AH Derakhshanfard and N Patra and I Khalid and AT Jalil and MJC Opulencia and RB Dehkordi and D Toghraie and M Hekmatifar and R Sabetvand, JOURNAL OF THE TAIWAN INSTITUTE OF CHEMICAL ENGINEERS, 135, 104396 (2022). (DOI: 10.1016/j.jtice.2022.104396) (abstract)

Effects of wettability and heat flux on water nanofilm phase change over copper plate, YZ Tang and LF Wu and J Xue and HF Li and JS Gao and Y He and LX Ma, APPLIED THERMAL ENGINEERING, 213, 118638 (2022). (DOI: 10.1016/j.applthermaleng.2022.118638) (abstract)

Molecular-Level Insights into Unique Behavior of Water Molecules Confined in the Heterojunction between One- and Two-Dimensional Nanochannels, F Fang and S Fu and J Lin and J Zhu and ZY Dai and GB Zhou and Z Yang, LANGMUIR, 38, 7300-7311 (2022). (DOI: 10.1021/acs.langmuir.2c00825) (abstract)

Nanoscale insights into the damage tolerance of Cantor alloys at cryogenic temperatures, WM Ji and MS Wu, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 226, 107406 (2022). (DOI: 10.1016/j.ijmecsci.2022.107406) (abstract)

Mechanical properties and ?/?? interfacial misfit network evolution: A study towards the creep behavior of Ni-based single crystal superalloys, AR Khoei and M Youzi and GT Eshlaghi, MECHANICS OF MATERIALS, 171, 104368 (2022). (DOI: 10.1016/j.mechmat.2022.104368) (abstract)

Molecular dynamics investigation of xenon, uranium, and oxygen diffusion in UO2 nuclear fuel, SM Zamzamian and A Zolfaghari and Z Kowsar, COMPUTATIONAL MATERIALS SCIENCE, 211, 111553 (2022). (DOI: 10.1016/j.commatsci.2022.111553) (abstract)

Effects of Interfacial Solvation Structures on the Morphological Stability of Potassium Metal Anodes Revealed by Operando Diagnosis, BY Ma and P Sittisomwong and JY Ma and P Bai, ACS APPLIED ENERGY MATERIALS, 5, 7124-7133 (2022). (DOI: 10.1021/acsaem.2c00716) (abstract)

Thermal conductance of the water-gold interface: The impact of the treatment of surface polarization in non-equilibrium molecular simulations, JD Olarte-Plata and F Bresme, JOURNAL OF CHEMICAL PHYSICS, 156, 204701 (2022). (DOI: 10.1063/5.0090983) (abstract)

Machine learning accelerated random structure searching: Application to yttrium superhydrides, JB Charraud and G Geneste and M Torrent and JB Maillet, JOURNAL OF CHEMICAL PHYSICS, 156, 204102 (2022). (DOI: 10.1063/5.0085173) (abstract)

Practical guide to replica exchange transition interface sampling and forward flux sampling, SW Hall and GD Leines and S Sarupria and J Rogal, JOURNAL OF CHEMICAL PHYSICS, 156, 200901 (2022). (DOI: 10.1063/5.0080053) (abstract)

OptiBoost: A method for choosing a safe and efficient boost for the bond-boost method in accelerated molecular dynamics simulations with hyperdynamics, JM Cui and KA Fichthorn, JOURNAL OF CHEMICAL PHYSICS, 156, 204107 (2022). (DOI: 10.1063/5.0088521) (abstract)

Adhesive wear with a coarse-grained discrete element model, S Pham-Ba and JF Molinari, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 397, 115124 (2022). (DOI: 10.1016/j.cma.2022.115124) (abstract)

Boiling heat transfer of nanofluids on the graphene membrane: A molecular dynamics simulation, Z Wang and L Li, APPLIED THERMAL ENGINEERING, 213, 118708 (2022). (DOI: 10.1016/j.applthermaleng.2022.118708) (abstract)

Anomalous layer-dependent lubrication on graphene-covered substrate: Competition between adhesion and plasticity, YC Chen and ZZ Guan and JN Liu and W Yang and HL Wang, APPLIED SURFACE SCIENCE, 598, 153762 (2022). (DOI: 10.1016/j.apsusc.2022.153762) (abstract)

How do external forces related to mass and charge affect the structures and dynamics of an ionic liquid?, YJ Guan and R Clark and F Philippi and XP Zhang and T Welton, JOURNAL OF CHEMICAL PHYSICS, 156, 204312 (2022). (DOI: 10.1063/5.0091322) (abstract)

The dissolutive wetting behavior between liquid iron and carbonaceous materials: Experiment and ReaxFF molecular dynamics simulation, CH Jiang and M Barati and KJ Li and PM Guo and A Danaei and W Liang and ZS Bi and JL Zhang, JOURNAL OF MOLECULAR LIQUIDS, 360, 119435 (2022). (DOI: 10.1016/j.molliq.2022.119435) (abstract)

Tunable lattice thermal conductivity of twisted bilayer MoS2, S Mandal and I Maity and A Das and M Jain and PK Maiti, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 13860-13868 (2022). (DOI: 10.1039/d2cp01304e) (abstract)

Simultaneous Electrochemical Exfoliation and Covalent Functionalization of MoS2 Membrane for Ion Sieving, L Mei and ZL Cao and T Ying and RJ Yang and HR Peng and G Wang and L Zheng and Y Chen and CY Tang and D Voiry and HH Wang and AB Farimani and ZY Zeng, ADVANCED MATERIALS, 34, 2201416 (2022). (DOI: 10.1002/adma.202201416) (abstract)

The behaviors of dislocation loops punched by helium interstitials accumulation under the temperature gradient field in tungsten, LF Zhou and WH He and CY He and MH Wang and YH Li, JOURNAL OF NUCLEAR SCIENCE AND TECHNOLOGY, 59, 1519-1526 (2022). (DOI: 10.1080/00223131.2022.2068690) (abstract)

Fixture-free omnidirectional prestretching fabrication and integration of crumpled in-plane micro-supercapacitors, Y Wang and Y Zhao and YY Han and XY Li and CL Dai and XQ Zhang and XT Jin and CX Shao and B Lu and CZ Wang and HH Cheng and F Liu and LT Qu, SCIENCE ADVANCES, 8, eabn8338 (2022). (DOI: 10.1126/sciadv.abn8338) (abstract)

Deformation evolution of Cu/Ta nanoscale multilayer during nanoindentation by a molecular dynamics study, JY Wang and JQ Shi and Y Lu and G Jin and JH Wang and YX Jiang and Q Zhou, SURFACE & COATINGS TECHNOLOGY, 441, 128562 (2022). (DOI: 10.1016/j.surfcoat.2022.128562) (abstract)

Modeling fission spikes in nuclear fuel using a multigroup model of electronic energy transport, JL Wormald and AI Hawari, JOURNAL OF NUCLEAR MATERIALS, 566, 153797 (2022). (DOI: 10.1016/j.jnucmat.2022.153797) (abstract)

A fast atomistic approach to finite-temperature surface elasticity of crystalline solids, S Saxena and M Spinola and P Gupta and DM Kochmann, COMPUTATIONAL MATERIALS SCIENCE, 211, 111511 (2022). (DOI: 10.1016/j.commatsci.2022.111511) (abstract)

Deformation dynamics of h-BN reinforced polyethylene nanocomposite under shock/impact loading, A Chaurasia and RS Mulik and A Parashar, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 225, 107379 (2022). (DOI: 10.1016/j.ijmecsci.2022.107379) (abstract)

CNT-motor driven by competition between thermal fluctuation and REF, K Cai and PW Wu and J Shi and Z Zhong and YY Zhang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 225, 107372 (2022). (DOI: 10.1016/j.ijmecsci.2022.107372) (abstract)

py-MCMD: Python Software for Performing Hybrid Monte Carlo/Molecular Dynamics Simulations with GOMC and NAMD, MS Barhaghi and B Crawford and G Schwing and DJ Hardy and JE Stone and L Schwiebert and J Potoff and E Tajkhorshid, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022). (DOI: 10.1021/acs.jctc.1c00911) (abstract)

Anion-kinetics-selective graphene anode and cation-energy-selective MXene cathode for high-performance capacitive deionization, Z Bo and ZS Huang and CX Xu and YC Chen and E Wu and JH Yan and K Cen and HC Yang and K Ostrikov, ENERGY STORAGE MATERIALS, 50, 395-406 (2022). (DOI: 10.1016/j.ensm.2022.05.042) (abstract)

Flexible actuator by electric bending of saline solution-filled carbon nanotubes, X Gao and FJ Zhang and XH Hu and ZQ Zhang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 55, 215301 (2022). (DOI: 10.1088/1361-6463/ac55bf) (abstract)

The role of surface chemistry on CO2 adsorption in biomass-derived porous carbons by experimental results and molecular dynamics simulations, MS Khosrowshahi and MA Abdol and H Mashhadimoslem and E Khakpour and HBM Emrooz and S Sadeghzadeh and A Ghaemi, SCIENTIFIC REPORTS, 12, 8917 (2022). (DOI: 10.1038/s41598-022-12596-5) (abstract)

Iron atom-cluster interactions increase activity and improve durability in Fe-N-C fuel cells, X Wan and QT Liu and JY Liu and SY Liu and XF Liu and LR Zheng and JX Shang and RH Yu and JL Shui, NATURE COMMUNICATIONS, 13, 2963 (2022). (DOI: 10.1038/s41467-022-30702-z) (abstract)

Reactive Molecular Dynamics Simulations of the Depolymerization of Polyethylene Using Graphene-Oxide-Supported Platinum Nanoparticles, WG Zhang and FW Starr and KL Beers and JF Douglas, JOURNAL OF PHYSICAL CHEMISTRY A, 126, 3167-3173 (2022). (DOI: 10.1021/acs.jpca.2c01167) (abstract)

Atomic-scale mechanical behaviors of polycrystalline graphene under biaxial loadings and high temperature, Y Su and B Yang and Q Wei and N Hu, CERAMICS INTERNATIONAL, 48, 18918-18924 (2022). (DOI: 10.1016/j.ceramint.2022.03.172) (abstract)

Revealing the crucial role of rough energy landscape on self-diffusion in high-entropy alloys based on machine learning and kinetic Monte Carlo, B Xu and J Zhang and SH Ma and YX Xiong and SS Huang and J Kai and SJ Zhao, ACTA MATERIALIA, 234, 118051 (2022). (DOI: 10.1016/j.actamat.2022.118051) (abstract)

Full length article Examination of computed aluminum grain boundary structures and energies that span the 5D space of crystallographic character, ER Homer and GLW Hart and CB Owens and DM Hensley and JC Spendlove and LH Serafin, ACTA MATERIALIA, 234, 118006 (2022). (DOI: 10.1016/j.actamat.2022.118006) (abstract)

Theory of spontaneous grain boundary roughening in high entropy alloys, C Baruffi and WA Curtin, ACTA MATERIALIA, 234, 118011 (2022). (DOI: 10.1016/j.actamat.2022.118011) (abstract)

Approximating the impact of nuclear quantum effects on thermodynamic properties of crystalline solids by temperature remapping, R Dsouza and L Huber and B Grabowski and J Neugebauer, PHYSICAL REVIEW B, 105, 184111 (2022). (DOI: 10.1103/PhysRevB.105.184111) (abstract)

Predicting Solute Diffusivity in Polymers Using Time-Temperature Superposition, RM Elder and DM Saylor, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 3768-3777 (2022). (DOI: 10.1021/acs.jpcb.2c00057) (abstract)

Roughness Volumes: An Improved RoughMob Concept for Predicting the Increase of Molecular Mobility upon Coarse-Graining, MK Meinel and F Muller-Plathe, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 3737-3747 (2022). (DOI: 10.1021/acs.jpcb.2c00944) (abstract)

Predicting the Thermodynamics of Ionic Liquids: What to Expect from PC- SAFT and COSMO-RS?, L Jiriste and M Klajmon, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 3717-3736 (2022). (DOI: 10.1021/acs.jpcb.2c00685) (abstract)

Bulk viscosity of gaseous argon from molecular dynamics simulations, L Alboul and SV Lishchuk, PHYSICAL REVIEW E, 105, 054135 (2022). (DOI: 10.1103/PhysRevE.105.054135) (abstract)

Evaluation of structural and mechanical strength of symmetric tilt interface in W/Fe composite laminate using molecular dynamics, J Ding and ZY Li and WQ Wang and YZ Ma and WS Liu and CP Liang, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 168, 110800 (2022). (DOI: 10.1016/j.jpcs.2022.110800) (abstract)

Enhanced water evaporation under spatially gradient electric Fields: A molecular dynamics study, SW Wu and ZH Xu and SY Tian and TF Luo and GP Xiong, JOURNAL OF MOLECULAR LIQUIDS, 360, 119410 (2022). (DOI: 10.1016/j.molliq.2022.119410) (abstract)

Novel Molecular-Level Insight into the Self-Healing Behavior and Mechanism of Polyurethane-Urea Elastomer Based on a Noncovalent Strategy, JL Chen and CC Li and H Jia and ZH Shen and R Zhao and T Su and B Xiang and XJ Wang and DW Boukhvalov and ZY Luo and YL Luo, MACROMOLECULES, 55, 4776-4789 (2022). (DOI: 10.1021/acs.macromol.2c00608) (abstract)

Structured globules with twisted arrangement of helical blocks: Computer simulation, AA Abramova and MK Glagolev and VV Vasilevskaya, POLYMER, 253, 124974 (2022). (DOI: 10.1016/j.polymer.2022.124974) (abstract)

Toward Recyclable Polymers: Ring-Opening Polymerization from First- Principles, H Tran and A Toland and K Stellmach and MK Paul and W Gutekunst and R Ramprasad, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 4778-4785 (2022). (DOI: 10.1021/acs.jpclett.2c00995) (abstract)

A computational investigation of applicability of nonlinear fracture mechanics in nano-scale fracture of graphene, B Mousavi and A Sadeghirad and V Lotfi, MATERIALS TODAY COMMUNICATIONS, 31, 103687 (2022). (DOI: 10.1016/j.mtcomm.2022.103687) (abstract)

Theory and simulation of electrokinetic fluctuations in electrolyte solutions at the mesoscale, MG Deng and F Tushar and L Bravo and A Ghoshal and G Karniadakis and Z Li, JOURNAL OF FLUID MECHANICS, 942, A29 (2022). (DOI: 10.1017/jfm.2022.377) (abstract)

Nanoscale Thin-Film Boiling Processes on Heterogeneous Surfaces, S Gao and J Qu and ZC Liu and W Liu, LANGMUIR, 38, 6352-6362 (2022). (DOI: 10.1021/acs.langmuir.2c00276) (abstract)

Effect of Topology on the Statics and Dynamics of a Polymer Chain at the Fluid-Fluid Interface: A Molecular Dynamics Simulation Study, J Thongam and LS Shagolsem, LANGMUIR, 38, 6330-6342 (2022). (DOI: 10.1021/acs.langmuir.2c00210) (abstract)

Simulations of Friction Anisotropy on Self-Assembled Monolayers in Water, K Ahmad and QP Yang and A Martini, LANGMUIR, 38, 6273-6280 (2022). (DOI: 10.1021/acs.langmuir.1c03234) (abstract)

Ultra-dense dislocations stabilized in high entropy oxide ceramics, Y Han and XY Liu and QQ Zhang and MZ Huang and Y Li and W Pan and PA Zong and LY Li and ZS Yang and YJ Feng and P Zhang and CL Wan, NATURE COMMUNICATIONS, 13, 2871 (2022). (DOI: 10.1038/s41467-022-30260-4) (abstract)

Unraveling the effects of gas species and surface wettability on the morphology of interfacial nanobubbles, KD Hu and L Luo and XM Sun and H Li, NANOSCALE ADVANCES, 4, 2893-2901 (2022). (DOI: 10.1039/d2na00009a) (abstract)

Structural Relaxation and Vitrification in Dense Cross-Linked Polymer Networks: Simulation, Theory, and Experiment, BC Mei and TW Lin and GS Sheridan and CM Evans and CE Sing and KS Schweizer, MACROMOLECULES, 55, 4159-4173 (2022). (DOI: 10.1021/acs.macromol.2c00277) (abstract)

A Coarse-Grained Molecular Dynamics Study of Strongly Charged Polyelectrolyte Coacervates: Interfacial, Structural, and Dynamical Properties, HY Liang and JJ de Pablo, MACROMOLECULES, 55, 4146-4158 (2022). (DOI: 10.1021/acs.macromol.2c00246) (abstract)

Subdiffusive High-Pressure Hydrogen Gas Dynamics in Elastomers, M Brownell and AL Frischknecht and MA Wilson, MACROMOLECULES, 55, 3788-3800 (2022). (DOI: 10.1021/acs.macromol.2c00204) (abstract)

Study of diffusion and conduction in lithium garnet oxides LixLa3Zrx-5Ta7-xO12 by machine learning interatomic potentials, J Dai and Y Jiang and W Lai, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 15025-15033 (2022). (DOI: 10.1039/d2cp00591c) (abstract)

Drained and undrained heat capacity of swelling clays, T Honorio and L Brochard, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 15003-15014 (2022). (DOI: 10.1039/d2cp01419j) (abstract)

Graphyne nano-spirals under tension: Effects of base structures on superelasticity and fracture mechanisms, A Narjabadifam and B Abazadeh and MMS Fakhrabadi, MECHANICS OF MATERIALS, 171, 104367 (2022). (DOI: 10.1016/j.mechmat.2022.104367) (abstract)

Temperature-dependent magnetism in Fe foams via spin-lattice dynamics, R Meyer and F Valencia and G Dos Santos and R Aparicio and EM Bringa and HM Urbassek, COMPUTATIONAL MATERIALS SCIENCE, 211, 111483 (2022). (DOI: 10.1016/j.commatsci.2022.111483) (abstract)

The combined effect of carbon and chromium enrichment on (100) loop absorption in iron, G Bonny and A Bakaev and D Terentyev, COMPUTATIONAL MATERIALS SCIENCE, 211, 111533 (2022). (DOI: 10.1016/j.commatsci.2022.111533) (abstract)

Tunable Orientation and Assembly of Polymer-Grafted Nanocubes at Fluid- Fluid Interfaces, YL Zhou and TY Tang and BHJ Lee and G Arya, ACS NANO, 16, 7457-7470 (2022). (DOI: 10.1021/acsnano.1c10416) (abstract)

Interactions of Gas Particles with Graphene during High-Throughput Compressible Flow Exfoliation: A Molecular Dynamics Simulations Study, S Ahmed and S Arabha and RI Gonzalez and R Rizvi, JOURNAL OF PHYSICAL CHEMISTRY C (2022). (DOI: 10.1021/acs.jpcc.2c00425) (abstract)

Mixed Halide Ordering as a Tool for the Stabilization of Ruddlesden- Popper Structures, J Ovcar and TL Leung and L Grisanti and Z Skoko and M Vrankic and KH Low and SX Wang and PY You and H Ahn and I Loncaric and AB Djurisic and J Popovic, CHEMISTRY OF MATERIALS, 34, 4286-4297 (2022). (DOI: 10.1021/acs.chemmater.1c03815) (abstract)

Electromechanical response of stacked h-BN layers: A computational study, VK Choyal and SI Kundalwal, DIAMOND AND RELATED MATERIALS, 126, 109126 (2022). (DOI: 10.1016/j.diamond.2022.109126) (abstract)

Connection between water's dynamical and structural properties: Insights from ab initio simulations, C Herrero and M Pauletti and G Tocci and M Iannuzzi and L Joly, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 119, e2121641119 (2022). (DOI: 10.1073/pnas.2121641119) (abstract)

Atomic-scale friction between single-asperity contacts unveiled through in situ transmission electron microscopy, X Wang and ZY Liu and Y He and SS Tan and GF Wang and SX Mao, NATURE NANOTECHNOLOGY, 17, 737-+ (2022). (DOI: 10.1038/s41565-022-01126-z) (abstract)

Rheological response of a glass-forming liquid having large bidispersity, V Vaibhav and J Horbach and P Chaudhuri, SOFT MATTER, 18, 4427-4436 (2022). (DOI: 10.1039/d2sm00326k) (abstract)

Phase transition properties of thin liquid films with various thickness on different wettability surfaces, CZ Hu and ZX Pei and L Shi and DW Tang and ML Bai, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 135, 106125 (2022). (DOI: 10.1016/j.icheatmasstransfer.2022.106125) (abstract)

Nanoparticle surface charge-enhanced heat capacity in molten salt phase change materials for thermal energy storage, H Wen and S Lin and CY Zhao and E. Wang, SOLAR ENERGY MATERIALS AND SOLAR CELLS, 243, 111795 (2022). (DOI: 10.1016/j.solmat.2022.111795) (abstract)

Elastic properties of body-centered cubic iron in Earth's inner core, AB Belonoshko and SI Simak and W Olovsson and OY Vekilova, PHYSICAL REVIEW B, 105, L180102 (2022). (DOI: 10.1103/PhysRevB.105.L180102) (abstract)

Spontaneous and Selective Potassium Transport through a Suspended Tailor-Cut Ti3C2Tx MXene Film, JC Lao and K Zhou and SF Pan and JY Luo and J Gao and AP Dong and L Jiang, ACS NANO, 16, 9142-9149 (2022). (DOI: 10.1021/acsnano.2c01304) (abstract)

Study on thermal properties of triangular graphene with different boundary types, B Yang and YQ Yang and L Li and P Yang, MICRO AND NANOSTRUCTURES, 166, 207213 (2022). (DOI: 10.1016/j.micrna.2022.207213) (abstract)

Simulations of plasticity in diamond nanoparticles showing ultrahigh strength, GG Vidable and RI Gonzalez and FJ Valencia and N Amigo and D Tramontina and EM Bringa, DIAMOND AND RELATED MATERIALS, 126, 109109 (2022). (DOI: 10.1016/j.diamond.2022.109109) (abstract)

Resource allocation for task-level speculative scientific applications: A proof of concept using Parallel Trajectory Splicing, A Garmon and V Ramakrishnaiah and D Perez, PARALLEL COMPUTING, 112, 102936 (2022). (DOI: 10.1016/j.parco.2022.102936) (abstract)

The behavior of methane-water mixtures under elevated pressures from simulations using many-body potentials, VN Robinson and R Ghosh and CK Egan and M Riera and C Knight and F Paesani and A Hassanali, JOURNAL OF CHEMICAL PHYSICS, 156, 194504 (2022). (DOI: 10.1063/5.0089773) (abstract)

Analytical approach to chiral active systems: Suppressed phase separation of interacting Brownian circle swimmers, J Bickmann and S Broeker and J Jeggle and R Wittkowski, JOURNAL OF CHEMICAL PHYSICS, 156, 194904 (2022). (DOI: 10.1063/5.0085122) (abstract)

Multiscale modeling of electrospray ion emission, EM Petro and X Gallud and SK Hampl and M Schroeder and C Geiger and PC Lozano, JOURNAL OF APPLIED PHYSICS, 131, 193301 (2022). (DOI: 10.1063/5.0065615) (abstract)

Biasing crystallization in fused silica: An assessment of optimal metadynamics parameters, F Lodesani and MC Menziani and S Urata and A Pedone, JOURNAL OF CHEMICAL PHYSICS, 156, 194501 (2022). (DOI: 10.1063/5.0089183) (abstract)

Controlling cluster size in 2D phase-separating binary mixtures with specific interactions, I Palaia and A Saric, JOURNAL OF CHEMICAL PHYSICS, 156, 194902 (2022). (DOI: 10.1063/5.0087769) (abstract)

The role of carbon allotropes on the radiation resistance of Cu-based nanocomposites: An atomistic, energetic, and thermodynamic perspective, M Amini and B Azadegan and H Akbarzadeh and R Gharaei, COMPUTATIONAL MATERIALS SCIENCE, 211, 111518 (2022). (DOI: 10.1016/j.commatsci.2022.111518) (abstract)

Surface reconstruction in core@shell nanoalloys: Interplay between size and strain, M Settem and P Kumar and I Adlakha and AK Kanjarla, ACTA MATERIALIA, 234, 118038 (2022). (DOI: 10.1016/j.actamat.2022.118038) (abstract)

The physical origin of observed repulsive forces between general dislocations and twin boundaries in FCC metals: An atom-continuum coupling study, JY Zhang and HW Zhang and Q Li and LZ Cheng and HF Ye and YG Zheng and J Lu, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 109, 221-227 (2022). (DOI: 10.1016/j.jmst.2021.08.058) (abstract)

Uncovering the softening mechanism and exploring the strengthening strategies in extremely fine nanograined metals: A molecular dynamics study, HR Peng and ZY Jian and CX Liu and LK Huang and YM Ren and F Liu, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 109, 186-196 (2022). (DOI: 10.1016/j.jmst.2021.08.078) (abstract)

Recipes for superior ionic conductivities in thin-film ceria-based electrolytes, D Kemp and A Tarancon and RA De Souza, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 12926-12936 (2022). (DOI: 10.1039/d2cp01335e) (abstract)

Atomic-Scale Study of Grain Boundary Evolution in the Abrasive Wear of An Al-Li Alloy, BB Kong and DS Wen and L Wang and LH Wang and SR Wang and T Xiao, TRANSACTIONS OF THE INDIAN INSTITUTE OF METALS, 75, 2547-2557 (2022). (DOI: 10.1007/s12666-022-02627-0) (abstract)

Hierarchical twinning governed by defective twin boundary in metallic materials, Q Zhu and QS Huang and YZ Tian and SC Zhao and YB Chen and G Cao and KX Song and YJ Zhou and W Yang and Z Zhang and XH An and HF Zhou and JW Wang, SCIENCE ADVANCES, 8, eabn8299 (2022). (DOI: 10.1126/sciadv.abn8299) (abstract)

Ultrapermeable 2D-channeled graphene-wrapped zeolite molecular sieving membranes for hydrogen separation, R Kukobat and M Sakai and H Tanaka and H Otsuka and F Vallejos-Burgos and C Lastoskie and M Matsukata and Y Sasaki and K Yoshida and T Hayashi and K Kaneko, SCIENCE ADVANCES, 8, eabl3521 (2022). (DOI: 10.1126/sciadv.abl3521) (abstract)

Rational Materials Design for In Operando Electropolymerization of Evolvable Organic Electrochemical Transistors, JY Gerasimov and A Halder and AH Mousa and S Ghosh and PC Harikesh and T Abrahamsson and D Bliman and J Strandberg and M Massetti and I Zozoulenko and DT Simon and M Berggren and R Olsson and S Fabiano, ADVANCED FUNCTIONAL MATERIALS, 32, 2202292 (2022). (DOI: 10.1002/adfm.202202292) (abstract)

Revealing nanoscale material deformation mechanism and surface/subsurface characteristics in vibration-assisted nano-grinding of single-crystal iron, WW Huang and JY Tang and WH Zhou and W Shao and MH Yi and X Zhao and J Wen, APPLIED SURFACE SCIENCE, 597, 153692 (2022). (DOI: 10.1016/j.apsusc.2022.153692) (abstract)

Onset of catalytic activity of graphene nanosheets in reaction with energetic materials evaluated by ReaxFF molecular dynamics simulation, L Song and FQ Zhao and SY Xu and XH Ju and CC Ye, SURFACES AND INTERFACES, 31, 102024 (2022). (DOI: 10.1016/j.surfin.2022.102024) (abstract)

Molecular dynamics study of temperature effect on deformation behavior of m-plane 4H-SiC film by nanoindentation, LH Xue and G Feng and S Liu, VACUUM, 202, 111192 (2022). (DOI: 10.1016/j.vacuum.2022.111192) (abstract)

Towards large-scale and spatiotemporally resolved diagnosis of electronic density of states by deep learning, QY Zeng and B Chen and XX Yu and S Zhang and DD Kang and H Wang and JY Dai, PHYSICAL REVIEW B, 105, 174109 (2022). (DOI: 10.1103/PhysRevB.105.174109) (abstract)

Interaction between a dislocation and nanotwin-hcp lamella in Ni-based concentrated alloys from atomistic simulations, S Hayakawa and HX Xu, SCRIPTA MATERIALIA, 218, 114810 (2022). (DOI: 10.1016/j.scriptamat.2022.114810) (abstract)

Radiation-induced segregation on dislocation loops in austenitic Fe-Cr- Ni alloys, C Dai and P Saidi and B Langelier and Q Wang and CD Judge and MR Daymond and M Mattucci, PHYSICAL REVIEW MATERIALS, 6, 053606 (2022). (DOI: 10.1103/PhysRevMaterials.6.053606) (abstract)

Collective Drifts in Vibrated Granular Packings: The Interplay of Friction and Structure, A Plati and A Puglisi, PHYSICAL REVIEW LETTERS, 128, 208001 (2022). (DOI: 10.1103/PhysRevLett.128.208001) (abstract)

Atomistic evidence of hydrodynamic heat transfer in nanowires, P Desmarchelier and A Beardo and FX Alvarez and A Tanguy and K Termentzidis, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 194, 123003 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123003) (abstract)

Atomic-scale insight into interaction mechanism between extended dislocation and amorphous phase in high entropy alloys, L Han and HY Song and M An and Y Li, JOURNAL OF NON-CRYSTALLINE SOLIDS, 590, 121695 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121695) (abstract)

Density and viscosity of liquid mixtures formed by n-hexane, ethanol, and cyclopentyl methyl ether, M Cartes and G Chaparro and G Alonso and A Mejia, JOURNAL OF MOLECULAR LIQUIDS, 359, 119353 (2022). (DOI: 10.1016/j.molliq.2022.119353) (abstract)

Molecular Dynamics Simulations of Reverse Osmosis in Silica Nanopores, B Wild and CE White and IC Bourg, JOURNAL OF PHYSICAL CHEMISTRY C (2022). (DOI: 10.1021/acs.jpcc.2c01815) (abstract)

Tensile deformation behavior and generalized stacking fault energy surface of gamma-Fe23C6 by atomistic modelling, FF Xia and YP Chen and D Liang and ZY He, VACUUM, 202 (2022). (DOI: 10.1016/j.vacuum.2022.111180) (abstract)

Layer-dependent fracture strength of few-layer WS2 induced by interlayer sliding: a molecular dynamics study, H Zhan and XF Tan and X Zhang and GX Xie and D Guo, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 55, 205301 (2022). (DOI: 10.1088/1361-6463/ac4725) (abstract)

A topology framework for macromolecular complexes and condensates, M Heidari and D Moes and O Schullian and B Scalvini and A Mashaghi, NANO RESEARCH, 15, 9809-9817 (2022). (DOI: 10.1007/s12274-022-4355-x) (abstract)

On the Role of Amides and Imides for Understanding GaN Syntheses from Ammonia Solution: Molecular Mechanics Models of Ammonia, Amide and Imide Interactions with Gallium Nitride, T Wonglakhon and D Zahn, CHEMPHYSCHEM, 23, e202200117 (2022). (DOI: 10.1002/cphc.202200117) (abstract)

Solubilities and Transport Properties of CO2, Oxalic Acid, and Formic Acid in Mixed Solvents Composed of Deep Eutectic Solvents, Methanol, and Propylene Carbonate, N Dawass and J Langeveld and M Ramdin and E Perez- Gallent and AA Villanueva and EJM Giling and J Langerak and LJP van den Broeke and TJH Vlugt and OA Moultos, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 3572-3584 (2022). (DOI: 10.1021/acs.jpcb.2c01425) (abstract)

Kinetic analysis of wetting and spreading at high temperatures: A review, QL Lin and KB Xie and R Sui and DK Mu and R Cao and JH Chang and F Qiu, ADVANCES IN COLLOID AND INTERFACE SCIENCE, 305, 102698 (2022). (DOI: 10.1016/j.cis.2022.102698) (abstract)

Adsorption-Desorption Hysteresis in Shale Formation: New Insights into the Underlying Mechanisms, S Alafnan, ENERGY & FUELS, 36, 5307-5315 (2022). (DOI: 10.1021/acs.energyfuels.2c00444) (abstract)

Effect of the Cations (Na+, Ca2+, Fe2+, and Fe3+) on the Partially Hydrolyzed Polyacrylamide Shrinking by Molecular Dynamics Simulations, AA Giraldo and I Moncayo-Riascos and R Ribadeneira, ENERGY & FUELS, 36, 5228-5239 (2022). (DOI: 10.1021/acs.energyfuels.1c03694) (abstract)

Fracture mechanism of a Ni-base alloy under high-temperature cyclic deformation: Experiments and microstructure characterization, KM Wang and HY Jing and LY Xu and L Zhao and YD Han and K Song and XY Qi and ML Su, MATERIALS CHARACTERIZATION, 189, 111944 (2022). (DOI: 10.1016/j.matchar.2022.111944) (abstract)

Understanding the unusual-caged dynamics from the microstructure and interatomic interactions in binary metallic glass-forming liquids, Y Chen and S Pan and X Lu and H Kang and Y Zhang and M Zhang and S Feng and KL Ngai and L Wang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 590, 121699 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121699) (abstract)

Characteristic parameter to predict the lubricant outflow from porous polyimide retainer material, WB Chen and PZ Zhu and H Liang and WZ Wang, TRIBOLOGY INTERNATIONAL, 173, 107596 (2022). (DOI: 10.1016/j.triboint.2022.107596) (abstract)

Anomalous size effect on yield strength enabled by compositional heterogeneity in high-entropy alloy nanoparticles, JY Yan and S Yin and M Asta and RO Ritchie and J Ding and Q Yu, NATURE COMMUNICATIONS, 13, 2789 (2022). (DOI: 10.1038/s41467-022-30524-z) (abstract)

Stretching-induced nucleation and crystallization of cyclic polyethylene: Insights from molecular dynamics simulation, YQ Ming and ZP Zhou and J Yang and TF Hao and YJ Nie, EUROPEAN POLYMER JOURNAL, 173, 111232 (2022). (DOI: 10.1016/j.eurpolymj.2022.111232) (abstract)

Development of Chemical Kinetics Models from Atomistic Reactive Molecular Dynamics Simulations: Application to Iso-octane Combustion and Rubber Ablative Degradation, K Sasikumar and R Ranganathan and S Rokkam and T Desai and R Burnes and P Cross, JOURNAL OF PHYSICAL CHEMISTRY A (2022). (DOI: 10.1021/acs.jpca.2c00901) (abstract)

Molecular Simulations of CH4 and CO2 Diffusion in Rigid Nanoporous Amorphous Materials, R Thyagarajan and DS Sholl, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 8530-8538 (2022). (DOI: 10.1021/acs.jpcc.2c01609) (abstract)

Atomistic Simulation of the Lattice Properties of SnSe, AN Filanovich and YV Lysogorskiy and AA Povzner, SEMICONDUCTORS, 56, 169-174 (2022). (DOI: 10.1134/S1063782622020051) (abstract)

Seipin transmembrane segments critically function in triglyceride nucleation and lipid droplet budding from the membrane, S Kim and J Chung and H Arlt and AJ Pak and RV Farese and TC Walther and GA Voth, ELIFE, 11, e75808 (2022). (DOI: 10.7554/eLife.75808) (abstract)

Full-Atomistic Optimized Potentials for Liquid Simulations and Polymer Consistent Force Field Models for Biocompatible Shape-Memory Poly(?-caprolactone), I Yungerman and I Starodumov and A Fulati and K Uto and M Ebara and Y Moskovitz, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 3961-3972 (2022). (DOI: 10.1021/acs.jpcb.2c01973) (abstract)

SPaMD studio: An integrated platform for atomistic modeling, simulation, analysis, and visualization, Z Liu and B Yao and R Zhang, COMPUTATIONAL MATERIALS SCIENCE, 210, 111027 (2022). (DOI: 10.1016/j.commatsci.2021.111027) (abstract)

Optimization of SiO2 with GHA and basin hopping, A Lahti and R Ostermark and K Kokko, COMPUTATIONAL MATERIALS SCIENCE, 210, 111011 (2022). (DOI: 10.1016/j.commatsci.2021.111011) (abstract)

Molecular dynamics simulations of lanthanum chloride by deep learning potential, TX Feng and J Zhao and WS Liang and GM Lu, COMPUTATIONAL MATERIALS SCIENCE, 210, 111014 (2022). (DOI: 10.1016/j.commatsci.2021.111014) (abstract)

Molecular dynamics simulations on the intergranular crack propagation of magnesium bicrystals, ZY Xing and HD Fan and GZ Kang, COMPUTATIONAL MATERIALS SCIENCE, 210, 111058 (2022). (DOI: 10.1016/j.commatsci.2021.111058) (abstract)

Enhanced thermal transport at metal/molten salt interface in nanoconfinement: A molecular dynamics study, F Liang and GCQ Pan and WL Wang and JF Lu and XL Wei and J Ding and SL Liu, JOURNAL OF MOLECULAR LIQUIDS, 359, 119362 (2022). (DOI: 10.1016/j.molliq.2022.119362) (abstract)

Effect of Ring Rigidity on the Statics and Dynamics of Linear Catenanes, P Chiarantoni and C Micheletti, MACROMOLECULES (2022). (DOI: 10.1021/acs.macromol.1c02542) (abstract)

Physical property and interface binding energy calculation of polyimide/boron nitride nanosheets thermally conductive composite insulating materials, XS Wang and T Zhao and YH Wang and L Zhang and L Zou and YT Zhang, COMPUTATIONAL MATERIALS SCIENCE, 210, 111051 (2022). (DOI: 10.1016/j.commatsci.2021.111051) (abstract)

Zwitterionization of common hemodialysis membranes: assessment of different immobilized structure impact on hydrophilicity and biocompatibility of poly aryl ether sulfone (PAES) and cellulose triacetate (CTA) hemodialysis membranes, A Mollahosseini and A Abdelrasoul, STRUCTURAL CHEMISTRY, 33, 1965-1982 (2022). (DOI: 10.1007/s11224-022-01940-0) (abstract)

On the synergistic effect of asphaltene and surfactant to reduce n-dodecane-water interfacial tension: insights from molecular dynamics simulations, BL Peng and SF Xiao and YY Wang and Z Qu and LF Yuan and WD Liu and QF Hou and XQ Tang and Y Pei, MOLECULAR SIMULATION, 48, 1133-1142 (2022). (DOI: 10.1080/08927022.2022.2072494) (abstract)

Molecular Dynamics Simulation of a Single Carbon Chain through an Asymmetric Double-Layer Graphene Nanopore for Prolonging the Translocation Time, YH Zhou and HD Wang, ACS OMEGA, 7, 16422-16429 (2022). (DOI: 10.1021/acsomega.2c00438) (abstract)

Molecular Dynamics Simulations of Nitrate/MgO Interfaces andUnderstanding Metastability of Thermochemical Materials, A Shkatulov and B Becit and D Zahn, ACS OMEGA, 7, 16371-16379 (2022). (DOI: 10.1021/acsomega.2c00095) (abstract)

Enhancement mechanism of fracture-resistance of CrMnFeCoNi high-entropy alloys: A molecular dynamics study, PW Liu and HG Xiang and HT Li and XH Peng, ADVANCED POWDER TECHNOLOGY, 33, 103603 (2022). (DOI: 10.1016/j.apt.2022.103603) (abstract)

Molecular dynamics study of instantaneous interfacial thermal resistance of droplets on flat crystalline surface during cooling and ice formation, Y Ueki and Y Tsutsumi and M Shibahara, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 194, 123004 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123004) (abstract)

Tunning lattice thermal conductivity of bilayer and trilayer molybdenum disulfide thermoelectric materials through twist angles, XH Nie and J Xue and L Zhao and S Deng and HP Xiong, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 194, 123005 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123005) (abstract)

Fast and stable solar/thermal energy storage via gradient SiC foam- based phase change composite, QY Luo and XL Liu and HC Yao and HL Wang and Q Xu and Y Tian and JG Wang and Y Jin and YM Xuan and YL Ding, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 194, 123012 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123012) (abstract)

Shear strain alters the structure and migration mechanism of self- interstitial atoms in copper, B Zhang and C Wheatley and P Chen and X Qian and MJ Demkowicz, PHYSICAL REVIEW MATERIALS, 6, 053605 (2022). (DOI: 10.1103/PhysRevMaterials.6.053605) (abstract)

The Critical Diameter for Continuous Evaporation Is between 3 and 4 nm for Hydrophilic Nanopores, S Yesudasan, LANGMUIR (2022). (DOI: 10.1021/acs.langmuir.2c00159) (abstract)

Combining Experimental and Theoretical Techniques to Gain an Atomic Level Understanding of the Defect Binding Mechanism in Hard Carbon Anodes for Sodium Ion Batteries, TW Surta and E Koh and ZF Li and DB Fast and XL Ji and PA Greaney and MR Dolgos, ADVANCED ENERGY MATERIALS, 12, 2200647 (2022). (DOI: 10.1002/aenm.202200647) (abstract)

Geometric percolation of hard-sphere dispersions in shear flow, I Pihlajamaa and R de Bruijn and P van der Schoot, SOFT MATTER, 18, 4167-4177 (2022). (DOI: 10.1039/d2sm00375a) (abstract)

Multiscale mechanical consequences of ocean acidification for cold- water corals, U Wolfram and MP Fernandez and S McPhee and E Smith and RJ Beck and JD Shephard and A Ozel and CS Erskine and J Buscher and J Titschack and JM Roberts and SJ Hennige, SCIENTIFIC REPORTS, 12, 8052 (2022). (DOI: 10.1038/s41598-022-11266-w) (abstract)

Mechanical annealing and yielding transition in cyclically sheared binary glasses, NV Priezjev, JOURNAL OF NON-CRYSTALLINE SOLIDS, 590, 121697 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121697) (abstract)

Efficiency of the vacancy pipe diffusion along an edge dislocation in MgO, MLD Reis and Y Giret and P Carrez and P Cordier, COMPUTATIONAL MATERIALS SCIENCE, 211, 111490 (2022). (DOI: 10.1016/j.commatsci.2022.111490) (abstract)

Insights into adsorption and diffusion behavior of shale oil in slit nanopores: A molecular dynamics simulation study, XH Dong and WJ Xu and RJ Liu and ZX Chen and N Lu and WT Guo, JOURNAL OF MOLECULAR LIQUIDS, 359, 119322 (2022). (DOI: 10.1016/j.molliq.2022.119322) (abstract)

Molecular Dynamics Analysis of 6H-SiC Subsurface Damage by Nanofriction, DL Yu and HL Zhang and XY Feng and DH Liao and NX Wu, ACS OMEGA, 7, 18168-18178 (2022). (DOI: 10.1021/acsomega.2c02115) (abstract)

The superior lubricating performance and unique mechanism of oil- soluble protic ionic liquids with short alkyl chains, HL Fang and Y Li and SW Zhang and Q Ding and LT Hu and K Lu, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 623, 257-266 (2022). (DOI: 10.1016/j.jcis.2022.04.174) (abstract)

Efficient d-dimensional molecular dynamics simulations for studies of the glass-jamming transition, RS Hoy and KA Interiano-Alberto, PHYSICAL REVIEW E, 105, 055305 (2022). (DOI: 10.1103/PhysRevE.105.055305) (abstract)

Modified Lucas-Washburn theory for fluid filling in nanotubes, M Heiranian and NR Aluru, PHYSICAL REVIEW E, 105, 055105 (2022). (DOI: 10.1103/PhysRevE.105.055105) (abstract)

Combined experimental and computational study on the promising monoethanolamine+2-(ethylamino)ethanol plus sulfolane biphasic aqueous solution for CO2 absorption, QL Luo and B Yoon and HX Gao and J Lv and GS Hwang and M Xiao and ZW Liang, CHEMICAL ENGINEERING JOURNAL, 446, 136674 (2022). (DOI: 10.1016/j.cej.2022.136674) (abstract)

A neural network-assisted open boundary molecular dynamics simulation method, JE Floyd and JR Lukes, JOURNAL OF CHEMICAL PHYSICS, 156, 184114 (2022). (DOI: 10.1063/5.0083198) (abstract)

Fully periodic, computationally efficient constant potential molecular dynamics simulations of ionic liquid supercapacitors, SR Tee and DJ Searles, JOURNAL OF CHEMICAL PHYSICS, 156, 184101 (2022). (DOI: 10.1063/5.0086986) (abstract)

Elastic wave propagation in a single-layered hexagonal boron nitride metamaterial, YB Jing and LF Wang, JOURNAL OF APPLIED PHYSICS, 131, 185104 (2022). (DOI: 10.1063/5.0086508) (abstract)

Collective guiding of acoustically propelled nano- and microparticles, T Nitschke and J Stenhammar and R Wittkowski, NANOSCALE ADVANCES, 4, 2844-2856 (2022). (DOI: 10.1039/d2na00007e) (abstract)

Molecular simulations of the effects of substitutions on the dissolution properties of amorphous cellulose acetate, YX Shi and SH Li and ZP Zhao, CARBOHYDRATE POLYMERS, 291, 119610 (2022). (DOI: 10.1016/j.carbpol.2022.119610) (abstract)

Mechanical response of graphene with nanopore under nanoindentation via molecular dynamics simulations, Y Xu and QQ Cao and LJ Li and XC Zhang and H Li and FL Huang, SURFACES AND INTERFACES, 31, 102045 (2022). (DOI: 10.1016/j.surfin.2022.102045) (abstract)

Fracture of single crystal silicon caused by nonlinear evolution of surface acoustic waves, ZW Liu and B Lin and XH Liang and AY Du and XK Ma, ENGINEERING FRACTURE MECHANICS, 269, 108505 (2022). (DOI: 10.1016/j.engfracmech.2022.108505) (abstract)

Systematic bottom-up molecular coarse-graining via force and torque matching using anisotropic particles, HTL Nguyen and DM Huang, JOURNAL OF CHEMICAL PHYSICS, 156, 184118 (2022). (DOI: 10.1063/5.0085006) (abstract)

Slip and stress from low shear rate nonequilibrium molecular dynamics: The transient-time correlation function technique, L Maffioli and ER Smith and JP Ewen and PJ Daivis and D Dini and BD Todd, JOURNAL OF CHEMICAL PHYSICS, 156, 184111 (2022). (DOI: 10.1063/5.0088127) (abstract)

Molecular dynamics study on the microscopic mechanism of in-service welding damage and failure, Q Wu and AF Yu and ZT Kang and C Kuang and H Liu, ENGINEERING FAILURE ANALYSIS, 137, 106402 (2022). (DOI: 10.1016/j.engfailanal.2022.106402) (abstract)

Atomistic investigation of elementary dislocation properties influencing mechanical behaviour of Cr15Fe46Mn17Ni22 alloy and Cr20Fe70Ni10 alloy, A Daramola and A Fraczkiewicz and G Bonny and A Nomoto and G Adjanor and C Domain and G Monnet, COMPUTATIONAL MATERIALS SCIENCE, 211, 111508 (2022). (DOI: 10.1016/j.commatsci.2022.111508) (abstract)

Effects of gradient and patterned wetting configuration on condensation over hybrid wetting surface from atomistic viewpoint, S Paul and MN Hasan, JOURNAL OF MOLECULAR LIQUIDS, 359, 119347 (2022). (DOI: 10.1016/j.molliq.2022.119347) (abstract)

Non-Newtonian shear viscosity of confined water in forsterite nanoslits: insights from molecular dynamics simulations, R Guo and YM Yin and T Gao and SC Lin and LL Zhao, MOLECULAR SIMULATION, 48, 1175-1185 (2022). (DOI: 10.1080/08927022.2022.2074480) (abstract)

Molecular dynamics study on surface formation and phase transformation in nanometric cutting of beta-Sn, ZF Xue and M Lai and FF Xu and FZ Fang, ADVANCES IN MANUFACTURING, 10, 356-367 (2022). (DOI: 10.1007/s40436-022-00399-w) (abstract)

Atomevo: a web server combining protein modelling, docking, molecular dynamic simulation and MMPBSA analysis of Candida antarctica lipase B (CaIB) fusion protein, JH Hao and DJ Zheng and YH Ye and JT Yu and XY Li and MJ Xiong and WH Jiang and KP He and PY Li and YS Lv and WM Gu and LH Lai and YD Wu and SL Cao, BIORESOURCES AND BIOPROCESSING, 9, 53 (2022). (DOI: 10.1186/s40643-022-00546-y) (abstract)

Ultrafast water permeation through nanochannels with a densely fluorous interior surface, Y Itoh and S Chen and R Hirahara and T Konda and T Aoki and T Ueda and I Shimada and JJ Cannon and C Shao and J Shiomi and KV Tabata and H Noji and K Sato and T Aida, SCIENCE, 376, 738-+ (2022). (DOI: 10.1126/science.abd0966) (abstract)

Heat transfer through hydrogenated graphene superlattice nanoribbons: a computational study, MZ Dehaghani and S Habibzadeh and O Farzadian and KV Kostas and MR Saeb and C Spitas and AH Mashhadzadeh, SCIENTIFIC REPORTS, 12, 7966 (2022). (DOI: 10.1038/s41598-022-12168-7) (abstract)

A variational integrator for the Discrete Element Method, DND Klerk and T Shire and ZW Gao and AT McBride and CJ Pearce and P Steinmann, JOURNAL OF COMPUTATIONAL PHYSICS, 462, 111253 (2022). (DOI: 10.1016/ (abstract)

A parallel algorithm for the concurrent atomistic-continuum methodology, A Diaz and BY Gu and Y Li and SJ Plimpton and DL McDowell and YP Chen, JOURNAL OF COMPUTATIONAL PHYSICS, 463, 111140 (2022). (DOI: 10.1016/ (abstract)

Accelerated computation of lattice thermal conductivity using neural network interatomic potentials, JM Choi and K Lee and S Kim and M Moon and W Jeong and S Han, COMPUTATIONAL MATERIALS SCIENCE, 211, 111472 (2022). (DOI: 10.1016/j.commatsci.2022.111472) (abstract)

Buckling Mechanics Modulus Measurement of Anisotropic Cellulose Nanocrystal Thin Films, NA Miller and ZF Li and WJ Xia and CS Davis, ACS APPLIED POLYMER MATERIALS, 4, 3045-3053 (2022). (DOI: 10.1021/acsapm.1c01514) (abstract)

Designing the cross-linked network to tailor the mechanical fracture of elastomeric polymer materials, K Li and ZW Li and J Liu and SP Wen and L Liu and LQ Zhang, POLYMER, 252, 124931 (2022). (DOI: 10.1016/j.polymer.2022.124931) (abstract)

Boron Cage Triggered Micellization of a Neutral-Cationic Block Copolymer and Preparation of Boron-Containing Layer-by-Layer Microparticles, U Aydemir and E Ugur and C Ermis and FN Aydemir and E Ozdemir and S Banerjee and E Yildirim and A Akdag and I Erel-Goktepe, ACS APPLIED POLYMER MATERIALS, 4, 3448-3461 (2022). (DOI: 10.1021/acsapm.2c000603448) (abstract)

Mechanistic Origin of Orientation-Dependent Substructure Evolution in Aluminum and Aluminum-Magnesium Alloys, A Prakash and TN Tak and Abu Anand and NN Pai and SVSN Murty and CV Singh and PJ Guruprasad and I Samajdar, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 53, 2689-2707 (2022). (DOI: 10.1007/s11661-022-06698-y) (abstract)

Accelerated identification of equilibrium structures of multicomponent inorganic crystals using machine learning potentials, S Kang and W Jeong and C Hong and S Hwang and Y Yoon and S Han, NPJ COMPUTATIONAL MATERIALS, 8, 108 (2022). (DOI: 10.1038/s41524-022-00792-w) (abstract)

Impact of host phonons on interstitial diffusion, CG Tang and G Sun and Y Liu, SCIENTIFIC REPORTS, 12, 7840 (2022). (DOI: 10.1038/s41598-022-11662-2) (abstract)

Molecular dynamics simulations of phase change materials for thermal energy storage: a review, H Tafrishi and S Sadeghzadeh and R Ahmadi, RSC ADVANCES, 12, 14776-14807 (2022). (DOI: 10.1039/d2ra02183h) (abstract)

Completely Computational Model Setup for Spectroscopic Techniques: The Ab Initio Molecular Dynamics Indirect Hard Modeling Approach, J Wohl and WA Kopp and I Yevlakhovych and L Bahr and HJ Koss and K Leonhard, JOURNAL OF PHYSICAL CHEMISTRY A, 126, 2845-2853 (2022). (DOI: 10.1021/acs.jpca.2c01061) (abstract)

Size effects of graphene sheets on the strengthening mechanism of Al- graphene composites: A molecular dynamics study, ZL Qiu and ZB Zhang and YN Xiong and X Luo and ZQ Li and KH Zheng and WY Hu, APPLIED SURFACE SCIENCE, 596, 153546 (2022). (DOI: 10.1016/j.apsusc.2022.153546) (abstract)

Orientation dependence of shock-induced change of habit plane for the 1/2 < 111 > dislocation loop and plasticity in tungsten, L Guo and L Wang and N Gao and YC Chen and BB Liu and WY Hu and SF Xiao and K Wang and F Gao and HQ Deng, INTERNATIONAL JOURNAL OF PLASTICITY, 155, 103329 (2022). (DOI: 10.1016/j.ijplas.2022.103329) (abstract)

Long-Range Ionic and Short-Range Hydration Effects Govern Strongly Anisotropic Clay Nanoparticle Interactions, A Zen and T Bui and TTB Le and WJ Tay and K Chellappah and IR Collins and RD Rickman and A Striolo and A Michaelides, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 8143-8151 (2022). (DOI: 10.1021/acs.jpcc.2c01306) (abstract)

Electro-osmotic Drag and Thermodynamic Properties of Water in Hydrated Nafion Membranes from Molecular Dynamics, A Rahbari and R Hartkamp and OA Moultos and A Bos and LJP van den Broeke and M Ramdin and D Dubbeldam and AV Lyulin and TJH Vlugt, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 8121-8133 (2022). (DOI: 10.1021/acs.jpcc.2c01226) (abstract)

Elucidating the Atomic Structures of the Gel Layer Formed during Aluminoborosilicate Glass Dissolution: An Integrated Experimental and Simulation Study, K Furutani and T Ohkubo and JC Du and K Ohara and K Deguchi and S Ohki and T Shimizu and Y Inagaki and R Matsubara and K Ishida, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 7999-8015 (2022). (DOI: 10.1021/acs.jpcc.1c10463) (abstract)

Molecular dynamics simulations on shock induced plasticity and stacking fault of coherent 001 Ni/Ni3Al laminate composite, JH Hao and XB Jing and B Liu and Y Wang and ZQ Wang and WZ He and WJ Zhao and L Feng, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 18, 4930-4945 (2022). (DOI: 10.1016/j.jmrt.2022.04.074) (abstract)

Viscoelastic response of fluid trapped between two dissimilar van der Waals surfaces, E Tendong and T Saha-Dasgupta and J Chakrabarti, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 195101 (2022). (DOI: 10.1088/1361-648X/ac53d8) (abstract)

Molecular dynamic simulation on temperature evolution of SiC under directional microwave radiation, TA Khan and PA Burr and D Payne and M Juhl and U Das and B Hallam and D Bagnall and BP Veettil, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 195701 (2022). (DOI: 10.1088/1361-648X/ac553c) (abstract)

EH-DPD: a dissipative particle dynamics approach to electrohydrodynamics, A Gubbiotti and M Chinappi and CM Casciola, EUROPEAN PHYSICAL JOURNAL PLUS, 137, 572 (2022). (DOI: 10.1140/epjp/s13360-022-02770-z) (abstract)

Thermal and mechanical characterization of nanoporous two-dimensional MoS2 membranes, VT Pham and TH Fang, SCIENTIFIC REPORTS, 12, 7777 (2022). (DOI: 10.1038/s41598-022-11883-5) (abstract)

Legendre-Fenchel transforms capture layering transitions in porous media, O Galteland and E Bering and K Kristiansen and D Bedeaux and S Kjelstrup, NANOSCALE ADVANCES, 4, 2660-2670 (2022). (DOI: 10.1039/d1na00846c) (abstract)

Molecular dynamics simulations on the mechanical properties of gyroidal bicontinuous Cu/Ni nanocomposites, JJ Li and J Li and QY Zhao and R Xia, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 18, 4738-4747 (2022). (DOI: 10.1016/j.jmrt.2022.04.142) (abstract)

Mesoscopic simulations of inertial drag enhancement and polymer migration in viscoelastic solutions flowing around a confined array of cylinders, DN Simavilla and M Ellero, JOURNAL OF NON-NEWTONIAN FLUID MECHANICS, 305, 104811 (2022). (DOI: 10.1016/j.jnnfm.2022.104811) (abstract)

Coupling lattice model and many-body dissipative particle dynamics to make elastocapillary simulation simple, C Chen and T Zhang, EXTREME MECHANICS LETTERS, 54, 101741 (2022). (DOI: 10.1016/j.eml.2022.101741) (abstract)

Atomistic thermodynamics and kinetics of dicalcium silicate dissolution, Y Tao and S Zare and FZ Wang and MJA Qomi, CEMENT AND CONCRETE RESEARCH, 157, 106833 (2022). (DOI: 10.1016/j.cemconres.2022.106833) (abstract)

Molecular dynamics simulations on AlCl3-LiCl molten salt with deep learning potential, M Bu and WS Liang and GM Lu, COMPUTATIONAL MATERIALS SCIENCE, 210, 111494 (2022). (DOI: 10.1016/j.commatsci.2022.111494) (abstract)

Topological understanding of thermal conductivity in synthetic slag melts for energy recovery: An experimental and molecular dynamic simulation study, J Yang and Z Wang and I Sohn, ACTA MATERIALIA, 234, 118014 (2022). (DOI: 10.1016/j.actamat.2022.118014) (abstract)

Strain-tuning of transport gaps and semiconductor-to-conductor phase transition in twinned graphene, F Arca and JP Mendez and M Ortiz and MP Ariza, ACTA MATERIALIA, 234, 117987 (2022). (DOI: 10.1016/j.actamat.2022.117987) (abstract)

Mechanically Robust Irradiation, Atomic Oxygen, and Static-Durable CrOx/CuNi Coatings on Kapton Serving as Space Station Solar Cell Arrays, YF Zhang and Q Li and H Yuan and WQ Yan and SNA Chen and ML Qiu and B Liao and L Chen and X Ouyang and X Zhang and MJ Ying, ACS APPLIED MATERIALS & INTERFACES, 14, 21461-21473 (2022). (DOI: 10.1021/acsami.2c03123) (abstract)

Shock compression of nanoporous silicon carbide at high strain rate, ZC Chen and XQ Zhang and WH Li and XH Yao, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 224, 107320 (2022). (DOI: 10.1016/j.ijmecsci.2022.107320) (abstract)

Insights into Mass Transfer Barriers in Metal-Organic Frameworks, BC Bukowski and FA Son and YW Chen and L Robison and T Islamoglu and RQ Snurr and OK Farha, CHEMISTRY OF MATERIALS, 34, 4134-4141 (2022). (DOI: 10.1021/acs.chemmater.2c00462) (abstract)

Modeling the Structural Heterogeneity of Vicinal Silanols and Its Effects on TiCl4 Grafting onto Amorphous Silica, SA Khan and SM Godahewa and PN Wimalasiri and WH Thompson and SL Scott and B Peters, CHEMISTRY OF MATERIALS, 34, 3920-3930 (2022). (DOI: 10.1021/acs.chemmater.1c04016) (abstract)

Molecular dynamics simulation of perforation of graphene under impact by fullerene projectiles, Y Zhang and Y Qiu and FZ Niu and AS Ademiloye, MATERIALS TODAY COMMUNICATIONS, 31, 103642 (2022). (DOI: 10.1016/j.mtcomm.2022.103642) (abstract)

Accurate Sequence-Dependent Coarse-Grained Model for Conformational and Elastic Properties of Double-Stranded DNA, S Assenza and R Perez, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 3239-3256 (2022). (DOI: 10.1021/acs.jctc.2c00138) (abstract)

Size-and-Shape Space Gaussian Mixture Models for StructuralClustering of Molecular Dynamics Trajectories, H Klem and GM Hocky and M McCullagh, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 3218-3230 (2022). (DOI: 10.1021/acs.jctc.1c01290) (abstract)

SPICA Force Field for Proteins and Peptides, S Kawamoto and HH Liu and Y Miyazaki and S Seo and M Dixit and R DeVane and C MacDermaid and G Fiorin and ML Klein and W Shinoda, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 3204-3217 (2022). (DOI: 10.1021/acs.jctc.1c01207) (abstract)

All-Atom Simulation Method for Zeeman Alignment and DipolarAssembly of Magnetic Nanoparticles, AU Mahmood and YG Yingling, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 3122-3135 (2022). (DOI: 10.1021/acs.jctc.1c01253) (abstract)

Effects of Degrees of Freedom on Calculating Diffusion Properties in Nanoporous Materials, HL Xu and R Cabriolu and B Smit, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 2826-2835 (2022). (DOI: 10.1021/acs.jctc.2c00094) (abstract)

Irradiation-induced toughening of calcium aluminoborosilicate glasses, XT Ren and T Du and HB Peng and LR Jensen and CAN Biscio and L Fajstrup and M Bauchy and MM Smedskjaer, MATERIALS TODAY COMMUNICATIONS, 31, 103649 (2022). (DOI: 10.1016/j.mtcomm.2022.103649) (abstract)

Cooperative antimicrobial action of melittin on lipid membranes: A coarse-grained molecular dynamics study, Y Miyazaki and W Shinoda, BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES, 1864, 183955 (2022). (DOI: 10.1016/j.bbamem.2022.183955) (abstract)

Competitive adsorption of asphaltene and n-heptane on quartz surfaces and its effect on crude oil transport through nanopores, XY Hong and H Yu and HY Xu and XQ Wang and X Jin and HA Wu and FC Wang, JOURNAL OF MOLECULAR LIQUIDS, 359, 119312 (2022). (DOI: 10.1016/j.molliq.2022.119312) (abstract)

A new method for computing the anisotropic free energy of the crystal- melt interface, LK Wu and BQ Fu and L Wang and L Liu and GC Hu and B Xu and YL Zhang and J Liu, COMPUTATIONAL MATERIALS SCIENCE, 210, 111481 (2022). (DOI: 10.1016/j.commatsci.2022.111481) (abstract)

Gas Adsorption in Zeolite and Thin Zeolite Layers: Molecular Simulation, Experiment, and Adsorption Potential Theory, W Kellouai and P Judeinstein and M Plazanet and S Baudoin and M Drobek and A Julbe and B Coasne, LANGMUIR, 38, 5428-5438 (2022). (DOI: 10.1021/acs.langmuir.1c03420) (abstract)

Molecular Dynamics Predictions of Shock-Induced Pore Collapse in (010)-Oriented beta-HMX: Effects of Sample Thickness and Transverse Orientation, and Run-To-Run Variability among Statistically Equivalent Samples, PH Zhao and D Perera and T Sewell, PROPELLANTS EXPLOSIVES PYROTECHNICS, 47, e202200030 (2022). (DOI: 10.1002/prep.202200030) (abstract)

Unveiling the grain boundary-related effects on the incipient plasticity and dislocation behavior in nanocrystalline CrCoNi medium- entropy alloy, S Sun and Y Yang and CX Han and GX Sun and Y Chen and HX Zong and JJ Hu and S Han and XZ Liao and XD Ding and JS Lian, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 127, 98-107 (2022). (DOI: 10.1016/j.jmst.2022.02.041) (abstract)

Atomistically calibrated Tsai-Wu criterion for orthotropic layered 2D materials and interpreting accuracy-A study on failure of hBN, S Lahkar and KM Reddy, MECHANICS OF MATERIALS, 170, 104345 (2022). (DOI: 10.1016/j.mechmat.2022.104345) (abstract)

Mechanical properties of 2D materials: A review on molecular dynamics based nanoindentation simulations, L Patra and R Pandey, MATERIALS TODAY COMMUNICATIONS, 31, 103623 (2022). (DOI: 10.1016/j.mtcomm.2022.103623) (abstract)

Computational insight into the grain boundary structure and atomic mobility in metallic lithium, AV Sergeev and AA Rulev and YO Kondratyeva and LV Yashina, ACTA MATERIALIA, 233, 117988 (2022). (DOI: 10.1016/j.actamat.2022.117988) (abstract)

Competing Effects of Hydration and Cation Complexation in Single-Chain Alginate, ZJ Li and S Srebnik and OJ Rojas, BIOMACROMOLECULES, 23, 1949-1957 (2022). (DOI: 10.1021/acs.biomac.1c01591) (abstract)

From stacking fault to phase transformation: A quantitative model of plastic deformation of CoCrFeMnNi under different strain rates, ZP Zhang and JX Kou and LQ Chen and JY Guo and XY Duan and B Shan and XB Duan, INTERMETALLICS, 146, 107585 (2022). (DOI: 10.1016/j.intermet.2022.107585) (abstract)

Dynamics of Topology-dependent Water Purification by Siliceous Zeolite Membranes, SSM Khadem and AH Mashhadzadeh and F Yousefi and SM Sajadi and S Habibzadeh and MT Munir and N Rabiee and RS Varma and M Badawi and EC Lima and MR Saeb, JOURNAL OF MOLECULAR LIQUIDS, 359, 119250 (2022). (DOI: 10.1016/j.molliq.2022.119250) (abstract)

Discovery of High-Performing Metal-Organic Frameworks for On-Board Methane Storage and Delivery via LNG-ANG Coupling: High-Throughput Screening, Machine Learning, and Experimental Validation, SY Kim and S Han and S Lee and JH Kang and S Yoon and W Park and MW Shin and J Kim and YG Chung and YS Bae, ADVANCED SCIENCE, 9, 2201559 (2022). (DOI: 10.1002/advs.202201559) (abstract)

A Simple Surface Treatment for Mg to Gain Enhanced Resistance to Corrosion and Corrosive Wear by Hammering Al Powder-Covered Mg Substrate, AQ He and YQ Tang and MY Wu and DL Chen and DY Li, ADVANCED MATERIALS INTERFACES, 9, 2200087 (2022). (DOI: 10.1002/admi.202200087) (abstract)

Molecular dynamics simulation of ion-implanted single-crystal 3C-SiC nano-indentation, WL Wu and Y Hu and XS Meng and JB Dai and HF Dai, JOURNAL OF MANUFACTURING PROCESSES, 79, 356-368 (2022). (DOI: 10.1016/j.jmapro.2022.04.071) (abstract)

Atomic transport properties of silicon melt at high temperature, JP Luo and CY Zhou and QH Li and YS Lin and LJ Liu, JOURNAL OF CRYSTAL GROWTH, 590, 126701 (2022). (DOI: 10.1016/j.jcrysgro.2022.126701) (abstract)

Melted and recrystallized holey-graphene-reinforced aluminum composites: Structure, elasticity and strength, C Guarda and B Faria and N Silvestre and JNC Lopes and NM Pugno, COMPOSITE STRUCTURES, 292, 115679 (2022). (DOI: 10.1016/j.compstruct.2022.115679) (abstract)

Graphene coated 3C-SiC with improved irradiation resistance and enhanced heat conduction property after collision cascade, XN Huang and J Guo and YN Yue, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 194, 122988 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.122988) (abstract)

Micro-damage evolution under intensive dynamic loading and its influence on constitutive and state equations for nanocrystalline NiTi alloy through molecular dynamics, YH Cui and XG Zeng and JF Xiao and F Wang, JOURNAL OF APPLIED PHYSICS, 131, 174301 (2022). (DOI: 10.1063/5.0087504) (abstract)

Interfacial thermal resistance in polymer composites: a molecular dynamic perspective, LJ Song and YC Zhang and J Zhan and Y An and WM Yang and J Tan and LS Cheng, MOLECULAR SIMULATION, 48, 902-925 (2022). (DOI: 10.1080/08927022.2022.2071874) (abstract)

Structure/property relationship of semicrystalline polymers during tensile deformation: a molecular dynamics approach, C Li and YR Shang and JQ Li and SC Jiang, COLLOID AND POLYMER SCIENCE, 300, 675-689 (2022). (DOI: 10.1007/s00396-022-04975-1) (abstract)

Dynamic penetration behaviors of single/multi-layer graphene using nanoprojectile under hypervelocity impact, WF Sun and T Zhang and J Jiang and PW Chen, SCIENTIFIC REPORTS, 12, 7440 (2022). (DOI: 10.1038/s41598-022-11497-x) (abstract)

A hierarchical multiscale model of heat transfer between nano-alumina powder and noble gases, J Thoudam and P Kulkarni and D Sundaram, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 179, 107663 (2022). (DOI: 10.1016/j.ijthermalsci.2022.107663) (abstract)

Multiscale modeling of process-induced residual deformation on carbon- fiber-reinforced plastic laminate from quantum calculation to laminate scale finite-element analysis, Y Kawagoe and K Kawai and Y Kumagai and K Shirasu and G Kikugawa and T Okabe, MECHANICS OF MATERIALS, 170, 104332 (2022). (DOI: 10.1016/j.mechmat.2022.104332) (abstract)

The effect of pressure-promoted thermal rejuvenation on the fracture energy of metallic glasses, H Li and CG Jin and ZD Sha, JOURNAL OF NON- CRYSTALLINE SOLIDS, 590, 121674 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121674) (abstract)

Enhanced photodegradation of dimethoxybenzene isomers in/on ice compared to in aqueous solution, T Hullar and T Tran and ZK Chen and F Bononi and O Palmer and D Donadio and C Anastasio, ATMOSPHERIC CHEMISTRY AND PHYSICS, 22, 5943-5959 (2022). (DOI: 10.5194/acp-22-5943-2022) (abstract)

Machine Learning Interatomic Potential for High-Throughput Screening of High-Entropy Alloys, A Pandey and J Gigax and R Pokharel, JOM, 74, 2908-2920 (2022). (DOI: 10.1007/s11837-022-05306-z) (abstract)

Viscous peeling of a nanosheet, A Agrawal and S Gravelle and C Kamal and L Botto, SOFT MATTER, 18, 3967-3980 (2022). (DOI: 10.1039/d1sm01743h) (abstract)

Investigating the quasi-liquid layer on ice surfaces: a comparison of order parameters, JH Shi and M Fulford and H Li and M Marzook and M Reisjalali and M Salvalaglio and C Molteni, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 12476-12487 (2022). (DOI: 10.1039/d2cp00752e) (abstract)

Guided fractures in graphene mechanical diode-like structures, LC Felix and DS Galvao, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 13905-13910 (2022). (DOI: 10.1039/d2cp01207c) (abstract)

Quantum Simulations of Vibrational Strong Coupling via Path Integrals, TE Li and A Nitzan and S Hammes-Schiffer and JE Subotnik, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13, 3890-3895 (2022). (DOI: 10.1021/acs.jpclett.2c00613) (abstract)

Angle-dependence of ADF-STEM intensities for chemical analysis of InGaN/GaN, T Grieb and FF Krause and K Mueller-Caspary and JP Ahl and M Schowalter and O Oppermann and J Hertkorn and K Engl and A Rosenauer, ULTRAMICROSCOPY, 238, 113535 (2022). (DOI: 10.1016/j.ultramic.2022.113535) (abstract)

Revealing the mechanisms for inactive rolling and wear behaviour on chemical mechanical planarization, VT Nguyen and TH Fang, APPLIED SURFACE SCIENCE, 595, 153524 (2022). (DOI: 10.1016/j.apsusc.2022.153524) (abstract)

Failure life prediction for carbon nanotubes, Z Zhang and ZP Xu, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 164, 104907 (2022). (DOI: 10.1016/j.jmps.2022.104907) (abstract)

Thermal conductivity of materials based on interfacial atomic mixing, YG Liu and XQ Xue and JW Zhang and GL Ren, ACTA PHYSICA SINICA, 71, 093102 (2022). (DOI: 10.7498/aps.71.20211451) (abstract)

Coupling of an IOT wear sensor and numerical modelling in predicting wear evolution of a slurry pump, JY Qin and W Chen, POWDER TECHNOLOGY, 404, 117453 (2022). (DOI: 10.1016/j.powtec.2022.117453) (abstract)

Reactive molecular simulation of shockwave propagation in calcium- silicate-hydrate gels, V Bihani and A Yadav and NMA Krishnan, JOURNAL OF NON-CRYSTALLINE SOLIDS, 590, 121677 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121677) (abstract)

Reactive molecular dynamics and DFT simulations of FTDO explosive, RFB Goncalves and A Kuznetsov and BT Rocco and LR Jr and JAFF Rocco, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1212, 113723 (2022). (DOI: 10.1016/j.comptc.2022.113723) (abstract)

Revealing the Anticorrelation Behavior Mechanism between the Grotthuss and Vehicular Diffusions for Proton Transport in Concentrated Acid Solutions, T Mabuchi, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 3319-3326 (2022). (DOI: 10.1021/acs.jpcb.1c09742) (abstract)

Effect of polymer structure and chemistry on viscosity index, thickening efficiency, and traction coefficient of lubricants, P Panwar and E Schweissinger and S Maier and S Hilf and S Sirak and A Martini, JOURNAL OF MOLECULAR LIQUIDS, 359, 119215 (2022). (DOI: 10.1016/j.molliq.2022.119215) (abstract)

Molecular dynamics simulation of thermophysical properties of binary RP-3 surrogate fuel mixtures containing trimethylbenzene, n-decane, and n-dodecane, XM Yang and JW Tao and Q Liu and XZ Zhang and BY Cao, JOURNAL OF MOLECULAR LIQUIDS, 359, 119258 (2022). (DOI: 10.1016/j.molliq.2022.119258) (abstract)

Role of Atomic Structure on Exciton Dynamics and Photoluminescence in NIR Emissive InAs/InP/ZnSe Quantum Dots, MJ Enright and D Jasrasaria and MM Hanchard and DR Needell and ME Phelan and D Weinberg and BE McDowell and HW Hsiao and H Akbari and M Kottwitz and MM Potter and J Wong and JM Zuo and HA Atwater and E Rabani and RG Nuzzo, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 7576-7587 (2022). (DOI: 10.1021/acs.jpcc.2c01499) (abstract)

Rationalizing the Effect of Shape and Size in Nanoparticle-Based Glues, KY Xie and XX Gao and CC Xiao and N Molinari and S Angioletti- Uberti, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 7517-7528 (2022). (DOI: 10.1021/acs.jpcc.2c00461) (abstract)

The generalized continuous multiple step (GCMS) potential: model systems and benchmarks, J Munguia-Valadez and MA Chavez-Rojo and EJ Sambriski and JA Moreno-Razo, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 184002 (2022). (DOI: 10.1088/1361-648X/ac4fe8) (abstract)

Dynamic observation of dendrite growth on lithium metal anode during battery charging/discharging cycles, HG Lee and SY Kim and JS Lee, NPJ COMPUTATIONAL MATERIALS, 8, 103 (2022). (DOI: 10.1038/s41524-022-00788-6) (abstract)

Molecular dynamics inferred transfer learning models for finite-strain hyperelasticity of monoclinic crystals: Sobolev training and validations against physical constraints, NN Vlassis and PH Zhao and R Ma and T Sewell and WC Sun, INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING, 123, 3922-3949 (2022). (DOI: 10.1002/nme.6992) (abstract)

Understanding the rheology of nanocontacts, A Khosravi and A Laine and A Vanossi and J Wang and A Siria and E Tosatti, NATURE COMMUNICATIONS, 13, 2428 (2022). (DOI: 10.1038/s41467-022-30096-y) (abstract)

Fast evaluation technique for the shear viscosity and ionic conductivity of electrolyte solutions, T Baba and S Kajita and T Shiga and N Ohba, SCIENTIFIC REPORTS, 12, 7291 (2022). (DOI: 10.1038/s41598-022-10704-z) (abstract)

Hydriding pathway for Ni nanoparticles: Computational characterization provides insights into the nanoparticle size and facet effect on layer- by-layer subsurface hydride formation, S Rana and N Masli and DS Monder and A Chatterjee, COMPUTATIONAL MATERIALS SCIENCE, 210, 111482 (2022). (DOI: 10.1016/j.commatsci.2022.111482) (abstract)

First-Principles Study on the Impact of Stress on Depassivation of Defects at a-SiO2/Si Interfaces, X Liu and Y Liu and HR Zhu and XH Liu and WL Zhang and X Zuo, FRONTIERS IN MATERIALS, 9, 872837 (2022). (DOI: 10.3389/fmats.2022.872837) (abstract)

Unveiling the mechanism of the triethyl phosphate hydrolysis reaction in the synthesis of the sol-gel-derived 58S bioactive glass, OMVM Bueno and MA San-Miguel and CA Bertran and EZ da Silva and JH Lopes, MATERIALS TODAY CHEMISTRY, 24, 100929 (2022). (DOI: 10.1016/j.mtchem.2022.100929) (abstract)

An atomistic study of self-accommodation martensite morphologies and microstructure evolution during forward and reverse martensitic transformations in single crystal and bicrystal NiTi alloys, S Liu and C Ke and S Cao and X Ma and Z Zhao and Y Li and X Zhang, COMPUTATIONAL MATERIALS SCIENCE, 210, 111455 (2022). (DOI: 10.1016/j.commatsci.2022.111455) (abstract)

A spatial upscaling method for describing the three-body potential of a diamond lattice structure, B Goh and J Choi, APPLIED MATHEMATICAL MODELLING, 108, 502-511 (2022). (DOI: 10.1016/j.apm.2022.04.011) (abstract)

Unusual High Hardness and Load-Dependent Mechanical Characteristics of Hydrogenated Carbon-Nitrogen Hybrid Films, N Dwivedi and K Balasubramanian and R Sahu and S Manna and S Banik and C Dhand and R Kumar and SAR Hashmi and AK Srivastava and MSM Saifullah and SKRS Sankaranarayanan, ACS APPLIED MATERIALS & INTERFACES, 14, 20220-20229 (2022). (DOI: 10.1021/acsami.2c01508) (abstract)

A Qualitative Study of the Disorder Effect on the Phonon Transport in a Two-Dimensional Graphene/h-BN Heterostructure, YN Liu and WN Ren and M An and L Dong and L Gao and XX Shai and TT Wei and LR Nie and SQ Hu and CH Zeng, FRONTIERS IN MATERIALS, 9, 913764 (2022). (DOI: 10.3389/fmats.2022.913764) (abstract)

Counterion distribution around a polyelectrolyte confined in a metal- organic framework, LX Xie and KY Chan and VCY Li, MOLECULAR SIMULATION, 48, 926-934 (2022). (DOI: 10.1080/08927022.2022.2068797) (abstract)

Probabilistic investigation of temperature-dependent vibrational behavior of hetero-nanotubes, A Roy and KK Gupta and S Dey, APPLIED NANOSCIENCE, 12, 2077-2089 (2022). (DOI: 10.1007/s13204-022-02487-6) (abstract)

Molecular dynamics and density functional theory study on the potassium distribution and lattice thermal conductivity of KxRhO2, YS Yu and YJ Zhai and J Zhou, PHYSICS LETTERS A, 441, 128151 (2022). (DOI: 10.1016/j.physleta.2022.128151) (abstract)

Superhydrophobic Carbon Nanotube Network Membranes for Membrane Distillation: High-Throughput Performance and Transport Mechanism, CY Sun and Q Lyu and YR Si and TZ Tong and LC Lin and FL Yang and CY Tang and YC Dong, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 56, 5775-5785 (2022). (DOI: 10.1021/acs.est.1c08842) (abstract)

Accelerated causal Green?s function molecular dynamics, VR Coluci and SO Dantas and VK Tewary, COMPUTER PHYSICS COMMUNICATIONS, 277, 108378 (2022). (DOI: 10.1016/j.cpc.2022.108378) (abstract)

Universal density of low-frequency states in silica glass at finite temperatures, R Guerra and S Bonfanti and I Procaccia and S Zapperi, PHYSICAL REVIEW E, 105, 054104 (2022). (DOI: 10.1103/PhysRevE.105.054104) (abstract)

Reactive Molecular Dynamics Calculation and Ignition Delay Test of the Mixture of an Additive and 2-Azido-N,N-dimethylethanamine with Dinitrogen Tetroxide, JS Zhao and ZY Huang and GF Jin and MN Gao and HX Zhu, ACS OMEGA, 7, 14527-14534 (2022). (DOI: 10.1021/acsomega.1c05869) (abstract)

Molecular Insights into the Interfacial Properties of Cellulose Surfaces with Varying Types of Ionic Liquid Epoxies, F Rahmani and MA Pasquinelli, ACS APPLIED POLYMER MATERIALS, 4, 3734-3742 (2022). (DOI: 10.1021/acsapm.2c00243) (abstract)

Interfacial characteristics and their impact on the indentation behavior of CuTa/CuTa amorphous/amorphous nanolaminates, DQ Doan, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 223, 107297 (2022). (DOI: 10.1016/j.ijmecsci.2022.107297) (abstract)

Effect of the content and strength of hard segment on the viscoelasticity of the polyurethane elastomer: insights from molecular dynamics simulation, YM Wang and RB Ma and HX Li and SK Hu and YY Gao and L Liu and XY Zhao and LQ Zhang, SOFT MATTER, 18, 4090-4101 (2022). (DOI: 10.1039/d2sm00463a) (abstract)

Effect of defects and boundary conditions on the vibrational behavior of carbon nanotube and graphene: A molecular dynamics perspective, D Bedi and S Sharma and SK Tiwari and S Ajori, DIAMOND AND RELATED MATERIALS, 126, 109052 (2022). (DOI: 10.1016/j.diamond.2022.109052) (abstract)

The superior effect of edge functionalization relative to basal plane functionalization of graphene in enhancing the thermal conductivity of polymer-graphene nanocomposites - a combined molecular dynamics and Green's functions study, R Muthaiah and F Tarannum and S Danayat and RS Annam and AS Nayal and N Yedukondalu and J Garg, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 14640-14650 (2022). (DOI: 10.1039/d2cp00146b) (abstract)

Molecular dynamics study of radiation effects on tritium diffusion in zirconium tritides ( 8-ZrT (2-x) ), R Skelton and C Nowak and X Zhou and RA Karnesky, JOURNAL OF NUCLEAR MATERIALS, 565, 153765 (2022). (DOI: 10.1016/j.jnucmat.2022.153765) (abstract)

Molecular Insights into the Structure and Property Variation of the Pressure-Induced Solid Electrolyte Interphase on a Lithium Metal Anode, MY Zhou and C Feng and RY Xiong and LH Li and TL Huang and MY Li and Y Zhang and HM Zhou, ACS APPLIED MATERIALS & INTERFACES, 14, 24875-24885 (2022). (DOI: 10.1021/acsami.2c02584) (abstract)

A semi-empirical re-evaluation of the influence of state on elastic stiffness in granular materials, DY Liu and T Morimoto and JAH Carraro and C O'Sullivan, GRANULAR MATTER, 24, 56 (2022). (DOI: 10.1007/s10035-022-01215-9) (abstract)

Shockwaves in Jammed Ductile Granular Media, RDJI Fonseka and A Awasthi and J Lambros and PH Geubelle, JOURNAL OF APPLIED MECHANICS- TRANSACTIONS OF THE ASME, 89, 051003 (2022). (DOI: 10.1115/1.4053622) (abstract)

Revisiting the hydroxylation phenomenon of SiO2: a study through "hard- hard" and "soft-soft" interactions, OP Gomes and JPC Rheinheimer and LFG Dias and A Batagin-Neto and PN Lisboa, JOURNAL OF MOLECULAR MODELING, 28, 115 (2022). (DOI: 10.1007/s00894-022-05107-w) (abstract)

Molecular dynamics simulation study of NH4+ and NH2- in liquid ammonia: interaction potentials, structural and dynamical properties, T Wonglakhon and D Zahn, JOURNAL OF MOLECULAR MODELING, 28, 127 (2022). (DOI: 10.1007/s00894-022-05110-1) (abstract)

A molecular dynamics study of laser-excited gold, JM Molina and TG White, MATTER AND RADIATION AT EXTREMES, 7, 036901 (2022). (DOI: 10.1063/5.0073217) (abstract)

Nanoscale fluid pumping using a symmetric temperature gradient: a molecular dynamics study, M Sahebi and AR Azimian, NANOSCALE AND MICROSCALE THERMOPHYSICAL ENGINEERING, 26, 84-94 (2022). (DOI: 10.1080/15567265.2022.2070561) (abstract)

The effects of initial rejuvenation on the cold joining behavior of Cu60Zr40 metallic glass, DO Bokov and W Suksatan and G Widjaja and A Khoiri and MZ Mahmoud and ZI Al Mashhadani and AH Jabbar and S Chupradit and H Abbas and MM Kadhim and A Surendar and YF Mustafa, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 455 (2022). (DOI: 10.1007/s00339-022-05617-7) (abstract)

Probing the nonequilibrium dynamics of stress, orientation, and entanglements in polymer melts with orthogonal interrupted shear simulations, MAG Cunha and PD Olmsted and MO Robbins, JOURNAL OF RHEOLOGY, 66, 619-637 (2022). (DOI: 10.1122/8.0000407) (abstract)

A Multi-Scale Simulation Study of Irradiation Swelling of Silicon Carbide, CY Yin and BQ Fu and YJ Jiao and ZG Duan and L Wu and Y Zou and SC Liu, MATERIALS, 15, 3008 (2022). (DOI: 10.3390/ma15093008) (abstract)

Density Scaling of Translational and Rotational Molecular Dynamics in a Simple Ellipsoidal Model near the Glass Transition, K Liszka and A Grzybowski and K Koperwas and M Paluch, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 23, 4546 (2022). (DOI: 10.3390/ijms23094546) (abstract)

Molecular Dynamics Simulation of Bulk Cu Material under Various Factors, DN Trong and VC Long and S Talu, APPLIED SCIENCES-BASEL, 12, 4437 (2022). (DOI: 10.3390/app12094437) (abstract)

Structure, Properties, and Phase Transformations of Water Nanoconfined between Brucite-like Layers: The Role of Wall Surface Polarity, AA Tsukanov and EV Shilko and M Popov, MATERIALS, 15, 3043 (2022). (DOI: 10.3390/ma15093043) (abstract)

A Machine Learning Framework to Predict the Tensile Stress of Natural Rubber: Based on Molecular Dynamics Simulation Data, YD Huang and QH Chen and ZY Zhang and K Gao and AW Hu and YN Dong and J Liu and LH Cui, POLYMERS, 14, 1897 (2022). (DOI: 10.3390/polym14091897) (abstract)

Competition between Sliding and Peeling of Graphene Nanoribbons under Horizontal Drag, RY Li and F Xu, MATERIALS, 15, 3284 (2022). (DOI: 10.3390/ma15093284) (abstract)

Relating Dry Friction to Interdigitation of Surface Passivation Species: A Molecular Dynamics Study on Amorphous Carbon, K Falk and T Reichenbach and K Gkagkas and M Moseler and G Moras, MATERIALS, 15, 3247 (2022). (DOI: 10.3390/ma15093247) (abstract)

Molecular insight of the interface evolution of silicon carbide under hyperthermal atomic oxygen impact, ZL Cui and J Zhao and GC Yao and ZH Li and DS Wen, PHYSICS OF FLUIDS, 34, 052101 (2022). (DOI: 10.1063/5.0092005) (abstract)

Equilibrium and non-equilibrium molecular dynamics approaches for the linear viscoelasticity of polymer melts, O Adeyemi and SP Zhu and L Xi, PHYSICS OF FLUIDS, 34, 053107 (2022). (DOI: 10.1063/5.0090540) (abstract)

Anisotropic Combustion of Aluminum Nanoparticles in Carbon Dioxide and Water Flows, XY Chang and DP Chen and QZ Chu, JOURNAL OF THERMAL SCIENCE, 31, 867-881 (2022). (DOI: 10.1007/s11630-022-1614-9) (abstract)

Effect of Polymer Drag Reducer on Rheological Properties of Rocket Kerosene Solutions, XD Guo and XJ Chen and WJ Zhou and JJ Wei, MATERIALS, 15, 3343 (2022). (DOI: 10.3390/ma15093343) (abstract)

Investigation of the Redox Potential of Lithium and Its Dissolution in the LiCl-KCl Eutectic, J Zhao and YY Wang and GM Lu, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 169, 056517 (2022). (DOI: 10.1149/1945-7111/ac6e0c) (abstract)

Elucidating the role of network topology dynamics on the coil-stretch transition hysteresis in extensional flow of entangled polymer melts, M Boudaghi and MHN Seddashti and BJ Edwards and B Khomami, JOURNAL OF RHEOLOGY, 66, 551-569 (2022). (DOI: 10.1122/8.0000422) (abstract)


Effect of void size and Mg contents on plastic deformation behaviors of Al-Mg alloy with pre-existing void: Molecular dynamics study, N Wei and AQ Shi and ZH Li and BX Ou and SH Zhao and JH Zhao, CHINESE PHYSICS B, 31, 066203 (2022). (DOI: 10.1088/1674-1056/ac4a74) (abstract)

Two orthorhombic superhard carbon allotropes: Hcc-C-14 and DHcc-C-20, S Ghorbanali and E Zaminpayma and H Mobarakinia, DIAMOND AND RELATED MATERIALS, 126, 109065 (2022). (DOI: 10.1016/j.diamond.2022.109065) (abstract)

Molecular dynamics simulations of mechanical properties of epoxy-amine: Cross-linker type and degree of conversion effects, YQ Zhang and H Yang and YG Sun and XR Zheng and YF Guo, CHINESE PHYSICS B, 31, 064209 (2022). (DOI: 10.1088/1674-1056/ac3cab) (abstract)

Atomistic Investigation on the Strengthening Mechanism of Single Crystal Ni-Based Superalloy under Complex Stress States, B Xie and XY Wang and YS Fan and RZ Li, METALS, 12, 889 (2022). (DOI: 10.3390/met12050889) (abstract)

The Role of Grain Boundaries in the Corrosion Process of Fe Surface: Insights from ReaxFF Molecular Dynamic Simulations, ZG Xiao and Y Huang and ZX Liu and WY Hu and QT Wang and CW Hu, METALS, 12, 876 (2022). (DOI: 10.3390/met12050876) (abstract)

Effect of Radiation Defects on Thermo-Mechanical Properties of UO2 Investigated by Molecular Dynamics Method, ZQ Wang and MS Yu and C Yang and XH Long and N Gao and ZW Yao and LM Dong and XL Wang, METALS, 12, 761 (2022). (DOI: 10.3390/met12050761) (abstract)

Effect of Stress on Irradiation Responses of Highly Oriented Pyrolytic Graphite, ZH Hu and D Chen and S Kim and R Chauhan and YC Li and L Shao, MATERIALS, 15, 3415 (2022). (DOI: 10.3390/ma15103415) (abstract)

Molecular Dynamics Simulation of Chip Morphology in Nanogrinding of Monocrystalline Nickel, XC Wei and XW Wang and DF Qu and ZX Zhu and WH Chen and WB Chen and TZ Shi and B Peng, COATINGS, 12, 647 (2022). (DOI: 10.3390/coatings12050647) (abstract)

Microstructure Evolution and Its Correlation with Performance in Nitrogen-Containing Porous Carbon Prepared by Polypyrrole Carbonization: Insights from Hybrid Calculations, SS Li and F Bian and XG Wu and LL Sun and HW Yang and XY Meng and GW Qin, MATERIALS, 15, 3705 (2022). (DOI: 10.3390/ma15103705) (abstract)

Exploration of Entropy Pair Functional Theory, CC Sluss and J Pittman and DM Nicholson and DJ Keffer, ENTROPY, 24, 603 (2022). (DOI: 10.3390/e24050603) (abstract)

Monazite-Type SmPO4 as Potential Nuclear Waste Form: Insights into Radiation Effects from Ion-Beam Irradiation and Atomistic Simulations, JM Leys and YQ Ji and M Klinkenberg and PM Kowalski and H Schlenz and S Neumeier and D Bosbach and G Deissmann, MATERIALS, 15, 3434 (2022). (DOI: 10.3390/ma15103434) (abstract)

Solute Diffusivity and Local Free Volume in Cross-Linked Polymer Network: Implication of Optimizing the Conductivity of Polymer Electrolyte, YC Tsai and CC Chiu, POLYMERS, 14, 2061 (2022). (DOI: 10.3390/polym14102061) (abstract)

Molecular Dynamics Simulations of Xe Behaviors at the Grain Boundary in UO2, YP Xia and Z Wang and L Wang and YC Chen and ZX Liu and QQ Wang and L Wu and HQ Deng, METALS, 12, 763 (2022). (DOI: 10.3390/met12050763) (abstract)

Transformations of the Microstructure and Phase Compositions of Titanium Alloys during Ultrasonic Impact Treatment Part II: Ti-6Al-4V Titanium Alloy, A Panin and A Dmitriev and A Nikonov and O Perevalova and L Kazantseva and A Bakulin and S Kulkova, METALS, 12, 732 (2022). (DOI: 10.3390/met12050732) (abstract)

CAMDLES: CFD-DEM Simulation of Microbial Communities in Spaceflight and Artificial Microgravity, R An and JA Lee, LIFE-BASEL, 12, 660 (2022). (DOI: 10.3390/life12050660) (abstract)

High-velocity ballistics of twisted bilayer graphene under stochastic disorder, KK Gupta and T Mukhopadhyay and L Roy and S Dey, ADVANCES IN NANO RESEARCH, 12, 529-547 (2022). (DOI: 10.12989/anr.2022.12.5.529) (abstract)

Advanced Self-Healing Asphalt Reinforced by Graphene Structures: An Atomistic Insight, FH Nie and W Jian and D Lau, JOVE-JOURNAL OF VISUALIZED EXPERIMENTS, e63303 (2022). (DOI: 10.3791/63303) (abstract)

Magnetic susceptibility of ferrofluids determined from diffusion coefficient of a tracer, R Peredo-Ortiz and M Hernandez-Contreras, REVISTA MEXICANA DE FISICA, 68, 031003 (2022). (DOI: 10.31349/RevMexFis.68.031003) (abstract)

Atomistic Simulation of Effects of Random Roughness on Nano-cutting Process of y-TiAl Alloy, RC Feng and SZ Yang and ZH Shao and YJ Yao and J Zhang and H Cao and HY Li, RARE METAL MATERIALS AND ENGINEERING, 51, 1650-1659 (2022). (abstract)

Atomistic simulations of the surface severe plastic deformation-induced grain refinement in polycrystalline magnesium: The effect of processing parameters, XY Zhou and H Fu and JH Zhu and XS Yang, JOURNAL OF MAGNESIUM AND ALLOYS, 10, 1242-1255 (2022). (DOI: 10.1016/j.jma.2021.01.009) (abstract)

Density-Diffusion Relationship in Soda-Lime Phosphosilicate, Y Ouldhnini and A Atila and S Ouaskit and A Hasnaoui, JOURNAL OF NON- CRYSTALLINE SOLIDS, 590, 121665 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121665) (abstract)

Atomistic simulation of shear now of linear alkane and polyethylene liquids: A 56-year retrospective, BJ Edwards and MHN Sefiddashti and B Khomami, JOURNAL OF RHEOLOGY, 66, 415-489 (2022). (DOI: 10.1122/8.0000365) (abstract)

Effects of Fe atoms on hardening of a nickel matrix: Nanoindentation experiments and atom-scale numerical modeling, L Kurpaska and FJ Dominguez-Gutierrez and Y Zhang and K Mulewska and H Bei and WJ Weber and A Kosinska and W Chrominski and I Jozwik and R Alvarez-Donado and S Papanikolaou and J Jagielski and M Alava, MATERIALS & DESIGN, 217, 110639 (2022). (DOI: 10.1016/j.matdes.2022.110639) (abstract)

Effect of molybdenum on interfacial properties of titanium carbide reinforced Fe composite, S Cho and J Kim and I Jo and JH Park and J Lee and HU Hong and BH Lee and WR Hwang and DW Suh and SK Lee and SB Lee, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 107, 252-258 (2022). (DOI: 10.1016/j.jmst.2021.08.047) (abstract)

Design and characterization of metallic glass/graphene multilayer with excellent nanowear properties, Q Zhou and DW Luo and DP Hua and WT Ye and S Li and QG Zou and ZQ Chen and HF Wang, FRICTION, 10, 1913-1926 (2022). (DOI: 10.1007/s40544-021-0581-6) (abstract)

Molecular dynamics simulation analysis of the stress around an up- migrating helium bubble under tungsten surface and its bursting, HY Zhang and JZ Sun and YM Wang and MF Qin and T Stirner, MATERIALS TODAY COMMUNICATIONS, 31, 103602 (2022). (DOI: 10.1016/j.mtcomm.2022.103602) (abstract)

Twin interaction with E 11 tilt grain boundaries in BCC Fe : Formation of new grain boundaries, G Sainath and A Nagesha, COMPUTATIONAL MATERIALS SCIENCE, 210, 111449 (2022). (DOI: 10.1016/j.commatsci.2022.111449) (abstract)

Novel atomic-scale graphene metamaterials with broadband electromagnetic wave absorption and ultra-high elastic modulus, BC Luo and LW Wu and D Li and ZL Zhang and XC Yu and GW Li and HZ Song, CARBON, 196, 146-153 (2022). (DOI: 10.1016/j.carbon.2022.04.065) (abstract)

Molecular dynamics studies of grain boundary mobility and anisotropy in BCC ? -uranium, J French and XM Bai, JOURNAL OF NUCLEAR MATERIALS, 565, 153744 (2022). (DOI: 10.1016/j.jnucmat.2022.153744) (abstract)

How coherence is governing diffuson heat transfer in amorphous solids, ZW Zhang and YY Guo and M Bescond and J Chen and M Nomura and S Volz, NPJ COMPUTATIONAL MATERIALS, 8, 96 (2022). (DOI: 10.1038/s41524-022-00776-w) (abstract)

Roles of Mn content and nanovoid defects in the plastic deformation mechanism of Fe-Mn twin crystals from molecular dynamics simulations, Y Jiao and WJ Dan and YS Xu and WG Zhang, JOURNAL OF MATERIALS RESEARCH, 37, 1612-1625 (2022). (DOI: 10.1557/s43578-022-00556-8) (abstract)

Ring mechanism of fast Na+ ion transport in Na2LiFeTeO6: Insight from molecular dynamics simulation, K Sau and T Ikeshoji, PHYSICAL REVIEW MATERIALS, 6, 045406 (2022). (DOI: 10.1103/PhysRevMaterials.6.045406) (abstract)

Atomic simulation of textured silicon carbide surface ultra-precision polishing, XS Meng and WL Wu and BK Liao and HF Dai, CERAMICS INTERNATIONAL, 48, 17034-17045 (2022). (DOI: 10.1016/j.ceramint.2022.02.259) (abstract)

Molecular dynamics study of interfacial load transfer capability in amorphous SiOx films deposited on alumina surfaces, Y Kim and J Choi, CERAMICS INTERNATIONAL, 48, 16649-16655 (2022). (DOI: 10.1016/j.ceramint.2022.02.210) (abstract)

Role of interface on irradiation damage of Cu-diamond composites using classical molecular dynamics simulations, YA Jin and H Huang and YH Zhong and XT Yuan and H Li and D Lou and K Xie and ZX Liu and B Cai and Q Peng, CERAMICS INTERNATIONAL, 48, 16813-16824 (2022). (DOI: 10.1016/j.ceramint.2022.02.232) (abstract)

Atomically resolved TEM imaging of covalently functionalised graphene, C Dolle and P Schweizer and D Dasler and S Gsanger and R Maidl and G Abellan and F Hauke and B Meyer and A Hirsch and E Spiecker, NPJ 2D MATERIALS AND APPLICATIONS, 6, 29 (2022). (DOI: 10.1038/s41699-022-00304-w) (abstract)

A machine-learned interatomic potential for silica and its relation to empirical models, LC Erhard and J Rohrer and K Albe and VL Deringer, NPJ COMPUTATIONAL MATERIALS, 8, 90 (2022). (DOI: 10.1038/s41524-022-00768-w) (abstract)

A coarse-grained model of room-temperature ionic liquids between metal electrodes: a molecular dynamics study, BB Ye and ZG Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 11573-11584 (2022). (DOI: 10.1039/d2cp00166g) (abstract)

Can molecular simulations reliably compare homogeneous and heterogeneous ice nucleation?, D Atherton and A Michaelides and SJ Cox, JOURNAL OF CHEMICAL PHYSICS, 156, 164501 (2022). (DOI: 10.1063/5.0085750) (abstract)

Theory of length-scale dependent relaxation moduli and stress fluctuations in glass-forming and viscoelastic liquids, L Klochko and J Baschnagel and JP Wittmer and H Meyer and O Benzerara and AN Semenov, JOURNAL OF CHEMICAL PHYSICS, 156, 164505 (2022). (DOI: 10.1063/5.0085800) (abstract)

Interfacial thermal conductance between gold and SiO2: A molecular dynamics study, SM Hatam-Lee and F Jabbari and A Rajabpour, NANOSCALE AND MICROSCALE THERMOPHYSICAL ENGINEERING, 26, 40-51 (2022). (DOI: 10.1080/15567265.2022.2066585) (abstract)

Interfacial thermal transport between graphene and diamane, Y Hong and JS Kretchmer, JOURNAL OF CHEMICAL PHYSICS, 156, 164703 (2022). (DOI: 10.1063/5.0079462) (abstract)

Enhanced Mobility during Diels-Alder Reaction: Results ofMolecular Simulations, KM Reid and DM Leitner, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13, 3763-3769 (2022). (DOI: 10.1021/acs.jpclett.2c00886) (abstract)

Nonlinear Elongation Flows in Associating Polymer Melts: From Homogeneous to Heterogeneous Flow, SS Mohottalalage and M Senanayake and JT Clemmer and D Perahia and GS Grest and T O'Connor, PHYSICAL REVIEW X, 12, 021024 (2022). (DOI: 10.1103/PhysRevX.12.021024) (abstract)

Molecular dynamics simulations of ultralow hysteretic behavior in super-elastic shape memory alloys, XF Tao and Y Yang and HX Zong and XD Ding and KY Yu and T Lookman and J Sun, ACTA MATERIALIA, 232, 117973 (2022). (DOI: 10.1016/j.actamat.2022.117973) (abstract)

Stretchy and disordered: Toward understanding fracture in soft network materials via mesoscopic computer simulations, J Tauber and J van der Gucht and S Dussi, JOURNAL OF CHEMICAL PHYSICS, 156, 160901 (2022). (DOI: 10.1063/5.0081316) (abstract)

Dynamical anomalies and structural features of active Brownian particles characterized by two repulsive length scales, J Martin-Roca and R Martinez and F Martinez-Pedrero and J Ramirez and C Valeriani, JOURNAL OF CHEMICAL PHYSICS, 156, 164502 (2022). (DOI: 10.1063/5.0087601) (abstract)

The design of strongly bonded nanoarchitected carbon materials for high specific strength and modulus, SH Liu and K Duan and JA Feng and L Li and XL Wang and YJ Hu and Z Qin, CARBON, 195, 387-394 (2022). (DOI: 10.1016/j.carbon.2022.03.067) (abstract)

Artificial neural network potential for Au-20 clusters based on the first-principles, LZ Cao and YB Guo and WH Han and WW Xu and LW Sai and J Fu, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 174005 (2022). (DOI: 10.1088/1361-648X/ac4f7d) (abstract)

Accelerating molecular dynamics simulations by a hybrid molecular dynamics-continuum mechanical approach, C Bauer and M Ries and S Pfaller, SOFT MATERIALS, 20, 428-443 (2022). (DOI: 10.1080/1539445X.2022.2061513) (abstract)

Molecular dynamic simulation of prenucleation of apatite at a type I collagen template: ion association and mineralization control, ZY Xue and X Wang and DG Xu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 11370-11381 (2022). (DOI: 10.1039/d2cp00168c) (abstract)

High-temperature and high-pressure plastic phase of ice at the boundary of liquid water and ice VII, D Prasad and N Mitra, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 478, 20210958 (2022). (DOI: 10.1098/rspa.2021.0958) (abstract)

Molecular Dynamic Simulations of Clathrate Hydrate Structures I: Lattice Constant and Thermal Expansion, E Heidaryan and PD Pessoa and MDR Fuentes, JOURNAL OF LOW TEMPERATURE PHYSICS, 207, 227-240 (2022). (DOI: 10.1007/s10909-022-02725-9) (abstract)

Coupling Between Ductile Damage Evolution and Phase Transition in Single Crystal Niobium Subjected to High Strain Rate Loading, ZP Qi and F Wang and XG Zeng and L He and J Wang and X Yang and YT Wang, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 31, 9097-9109 (2022). (DOI: 10.1007/s11665-022-06941-y) (abstract)

The Effects of FeO and Fe2O3 on the Structure and Properties of Aluminosilicate System: A Molecular Dynamics Study, SF Ma and S Ren and KJ Li and JL Zhang and CH Jiang and ZS Bi and MM Sun, JOM, 74, 4162-4173 (2022). (DOI: 10.1007/s11837-022-05309-w) (abstract)

Atomic-scale interfacial diffusion of diamond into titanium: Phase transition and layer dependence, Q Lin and SL Chen and Z Ji and ZW Huang and ZA Zhang and B Shen, SURFACES AND INTERFACES, 31, 101993 (2022). (DOI: 10.1016/j.surfin.2022.101993) (abstract)

Why local and non-local terms are essential for second harmonic generation simulation?, Y Foucaud and JF Dufreche and B Siboulet and M Duvail and A Jonchere and O Diat and R Vuilleumier, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 12961-12973 (2022). (DOI: 10.1039/d1cp05437f) (abstract)

Oxidation of nickel with groove defects: Cation vacancies expansion mechanism and directional layer-by-layer oxidation, YJ Ma and D Zhang and PR Zheng and JP Qian and YF Wang and YY Jiang and H Li, APPLIED SURFACE SCIENCE, 593, 153384 (2022). (DOI: 10.1016/j.apsusc.2022.153384) (abstract)

Healing stacking fault tetrahedron in NiFe solid solution alloys through grain boundary migration, J Li and XH Yang and P Wang and QL An, JOURNAL OF NUCLEAR MATERIALS, 565, 153738 (2022). (DOI: 10.1016/j.jnucmat.2022.153738) (abstract)

Dynamic behavior of near-surface nanobubbles formation and development, DW Zhang and J Guan and C Shen and SZ Tang and JJ Zhou, JOURNAL OF MOLECULAR LIQUIDS, 358, 119190 (2022). (DOI: 10.1016/j.molliq.2022.119190) (abstract)

Ionic-liquid-gated porous graphene membranes for efficient CO2/CH4 separation, JB Cai and LH Lu and JB Zhu and ZS Weng, JOURNAL OF MOLECULAR LIQUIDS, 358, 119148 (2022). (DOI: 10.1016/j.molliq.2022.119148) (abstract)

Compression Induced Deformation Twinning Evolution in Liquid- Like Cu2Se, B Huang and GD Li and CY Xiao and B Duan and WJ Li and PC Zhai and WA Goddard, ACS APPLIED MATERIALS & INTERFACES, 14, 18671-18681 (2022). (DOI: 10.1021/acsami.2c00437) (abstract)

Modeling Approach to Capture Hyperelasticity and Temporary Bonds in Soft Polymer Networks, C Bennett and PJ Hayes and CJ Thrasher and P Chakma and SV Wanasinghe and BR Zhang and LM Petit and V Varshney and D Nepal and A Sarvestani and CR Picu and JL Sparks and MB Zanjani and D Konkolewicz, MACROMOLECULES, 55, 3573-3587 (2022). (DOI: 10.1021/acs.macromol.1c02319) (abstract)

Head-To-Head Comparison of Molecular and Continuum Simulations of Shock-Induced Collapse of an Elongated Pore in an Energetic Molecular Crystal, YT Nguyen and D Perera and PH Zhao and T Sewell and HS Udaykumar, PROPELLANTS EXPLOSIVES PYROTECHNICS, 47, e202200016 (2022). (DOI: 10.1002/prep.202200016) (abstract)

DNA tension-modulated translocation and loop extrusion by SMC complexes revealed by molecular dynamics simulations, SK Nomidis and E Carlon and S Gruber and JF Marko, NUCLEIC ACIDS RESEARCH, 50, 4974-4987 (2022). (DOI: 10.1093/nar/gkac268) (abstract)

Dynamic and facilitated binding of topoisomerase accelerates topological relaxation, D Michieletto and YAG Fosado and E Melas and M Baiesi and L Tubiana and E Orlandini, NUCLEIC ACIDS RESEARCH, 50, 4659-4668 (2022). (DOI: 10.1093/nar/gkac260) (abstract)

How chemical defects influence the charging of nanoporous carbon supercapacitors, R Dupuis and PL Valdenaire and RJM Pellenq and K Ioannidou, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 119, e2121945119 (2022). (DOI: 10.1073/pnas.2121945119) (abstract)

Finite-deformation phase-field microelasticity with application to dislocation core and reaction modeling in fcc crystals, MS Khorrami and JR Mianroodi and B Svendsen, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 164, 104897 (2022). (DOI: 10.1016/j.jmps.2022.104897) (abstract)

Atomic Insight Into Phase Transition Lowering in Shock Compressed Copper, WD Ling and B Chen and QY Zeng and XX Yu and S Zhang and ZX Zhao and JY Dai, FRONTIERS IN PHYSICS, 10, 838316 (2022). (DOI: 10.3389/fphy.2022.838316) (abstract)

Angular-dependent interatomic potential for large-scale atomistic simulation of the Fe-Cr-H ternary system, S Starikov and D Smirnova and T Pradhan and I Gordeev and R Drautz and M Mrovec, PHYSICAL REVIEW MATERIALS, 6, 043604 (2022). (DOI: 10.1103/PhysRevMaterials.6.043604) (abstract)

Slip competition and rotation suppression in tantalum and copper during dynamic uniaxial compression, PG Heighway and JS Wark, PHYSICAL REVIEW MATERIALS, 6, 043605 (2022). (DOI: 10.1103/PhysRevMaterials.6.043605) (abstract)

Bottom-Up Multiscale Approach to Estimate Viscoelastic Propertiesof Entangled Polymer Melts with High Glass Transition Temperature, HY Liang and K Yoshimoto and P Gil and M Kitabata and U Yamamoto and JJ de Pablo, MACROMOLECULES, 55, 3159-3165 (2022). (DOI: 10.1021/acs.macromol.1c02044) (abstract)

Adsorption of Charge Sequence-Specific PolydispersePolyelectrolytes, V Sethuraman and D Zheng and DC Morse and KD Dorfman, MACROMOLECULES, 55, 3030-3038 (2022). (DOI: 10.1021/acs.macromol.1c02623) (abstract)

Molecular Insight into the Toughness of Polyureas: A Hybrid All- Atom/Coarse-Grained Molecular Dynamics Study, TZ Zheng and T Li and JX Shi and TY Wu and Z Zhuang and J Xu and BH Guo, MACROMOLECULES, 55, 3020-3029 (2022). (DOI: 10.1021/acs.macromol.1c02453) (abstract)

Constructing composite membranes from functionalized metal organic frameworks integrated MXene intended for ultrafast oil/water emulsion separation, GY Zeng and YC Liu and QQ Lin and SY Pu and SZ Zheng and MBMY Ang and YH Chiao, SEPARATION AND PURIFICATION TECHNOLOGY, 293, 121052 (2022). (DOI: 10.1016/j.seppur.2022.121052) (abstract)

A Coarse-Grained Model for the Mechanical Behavior of Na- Montmorillonite Clay, S Ghazanfari and HMN Faisal and KS Katti and DR Katti and WJ Xia, LANGMUIR, 38, 4859-4869 (2022). (DOI: 10.1021/acs.langmuir.2c00005) (abstract)

Low temperature co-sintering simulation and properties analysis of 3D printed SiO2-B2O3 nanoparticles based on molecular dynamics simulation, CY Liang and J Huang and W Guo and HX Gong, COMPUTATIONAL MATERIALS SCIENCE, 210, 111447 (2022). (DOI: 10.1016/j.commatsci.2022.111447) (abstract)

Atomistic simulations of magnetoelastic effects on sound velocity, P Nieves and J Tranchida and S Nikolov and A Fraile and D Legut, PHYSICAL REVIEW B, 105, 134430 (2022). (DOI: 10.1103/PhysRevB.105.134430) (abstract)

Deformation mechanism of emb e dde d hydride within the polycrystalline zirconium matrix, H Ghaffarian and D Jang, JOURNAL OF NUCLEAR MATERIALS, 565, 153736 (2022). (DOI: 10.1016/j.jnucmat.2022.153736) (abstract)

PEGDA hydrogel structure from semi-dilute concentrations: insights from experiments and molecular simulations, J Mercado-Montijo and DM Anstine and SJ Rukmani and CM Colina and JS Andrew, SOFT MATTER, 18, 3565-3574 (2022). (DOI: 10.1039/d1sm01708j) (abstract)

Sequence-defined Pareto frontier of a copolymer structure, AA Bale and SMB Gautham and TK Patra, JOURNAL OF POLYMER SCIENCE, 60, 2100-2113 (2022). (DOI: 10.1002/pol.20220088) (abstract)

Raman Optical Activity of N-Acetyl-L-Cysteine in Water and in Methanol: The "Clusters-in-a-Liquid" Model and ab Initio Molecular Dynamics Simulations, YQ Yang and J Cheramy and M Brehm and YJ Xu, CHEMPHYSCHEM, 23, e202200161 (2022). (DOI: 10.1002/cphc.202200161) (abstract)

Diffusion of polymer-grafted nanoparticles with dynamical fluctuations in unentangled polymer melts, YL Chen and HH Xu and YW Ma and J Liu and LQ Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 11322-11335 (2022). (DOI: 10.1039/d2cp00002d) (abstract)

Ultra-high liquid-solid thermal resistance using nanostructured gold surfaces coated with graphene, C Herrero and L Joly and S Merabia, APPLIED PHYSICS LETTERS, 120, 171601 (2022). (DOI: 10.1063/5.0085944) (abstract)

Cyclic and tensile deformations of Gold-Silver core shell systems using newly parameterized MEAM potential, SMAA Alvi and A Faiyad and MAM Munshi and M Motalab and MM Islam and S Saha, MECHANICS OF MATERIALS, 169, 104304 (2022). (DOI: 10.1016/j.mechmat.2022.104304) (abstract)

The interaction mechanisms between dislocations and nano-precipitates in CuFe alloys: A molecular dynamic simulation, HW Bao and HD Xu and Y Li and HZ Bai and F Ma, INTERNATIONAL JOURNAL OF PLASTICITY, 155, 103317 (2022). (DOI: 10.1016/j.ijplas.2022.103317) (abstract)

Role of point defects in stress-induced martensite transformations in NiTi shape memory alloys: A molecular dynamics study, C Yang and JP Wharry, PHYSICAL REVIEW B, 105, 144108 (2022). (DOI: 10.1103/PhysRevB.105.144108) (abstract)

Study on the factors influencing the mechanical properties of bimodal nanotwinned Cu-Ag alloys, YR Zhi and QY Tang and F Zhang and A Guo and H Yang and K Liu and WL Ye, MATERIALS TODAY COMMUNICATIONS, 31, 103586 (2022). (DOI: 10.1016/j.mtcomm.2022.103586) (abstract)

Autonomous Search for Polymers with High Thermal Conductivity Using a Rapid Green-Kubo Estimation, A Nagoya and N Kikkawa and N Ohba and T Baba and S Kajita and K Yanai and T Takeno, MACROMOLECULES, 55, 3384-3395 (2022). (DOI: 10.1021/acs.macromol.1c02267) (abstract)

Vector-Controlled Wheel-Like Magnetic Swarms With Multimodal Locomotion and Reconfigurable Capabilities, M Li and T Zhang and X Zhang and JJ Mu and WW Zhang, FRONTIERS IN BIOENGINEERING AND BIOTECHNOLOGY, 10, 877964 (2022). (DOI: 10.3389/fbioe.2022.877964) (abstract)

Effect of vacancy defects on the heat transfer coefficient of partially stacked graphene sheets, BC Wang and Q Cao and W Shao and Z Cui, JOURNAL OF MATERIALS SCIENCE, 57, 8167-8179 (2022). (DOI: 10.1007/s10853-022-07128-5) (abstract)

A nanographene disk rotating a single molecule gear on a Cu(111) surface, HH Lin and A Croy and R Gutierrez and C Joachim and G Cuniberti, NANOTECHNOLOGY, 33, 175701 (2022). (DOI: 10.1088/1361-6528/ac4b4b) (abstract)

Study of Dislocation Bending During Film Growth by a Multiscale Scheme, QR An and QC Nie and S Liu and HS Fang, CRYSTAL RESEARCH AND TECHNOLOGY, 57, 2100214 (2022). (DOI: 10.1002/crat.202100214) (abstract)

Atomistic and machine learning studies of solute segregation in metastable grain boundaries, Y Mahmood and M Alghalayini and E Martinez and CJJ Paredis and F Abdeljawad, SCIENTIFIC REPORTS, 12, 6673 (2022). (DOI: 10.1038/s41598-022-10566-5) (abstract)

Molecular dynamics simulations to quantify the interaction of a rigid and impenetrable precipitate with an edge dislocation in Cu, K Tsugawa and S Hayakawa and Y Iwase and T Okita and K Suzuki and M Itakura and M Aichi, COMPUTATIONAL MATERIALS SCIENCE, 210, 111450 (2022). (DOI: 10.1016/j.commatsci.2022.111450) (abstract)

Thermophysical properties of chloropropanes in liquid phase: Experiments and simulations, B Jasiok and M Chorazewski and AA Pribylov and EB Postnikov and P Friant-Michel and C Millot, JOURNAL OF MOLECULAR LIQUIDS, 358, 119137 (2022). (DOI: 10.1016/j.molliq.2022.119137) (abstract)

Nanoporous SiOx plasma polymer films as carrier for liquid-infused surfaces, T Gergs and C Monti and S Gaiser and M Amberg and U Schutz and T Mussenbrock and J Trieschmann and M Heuberger and D Hegemann, PLASMA PROCESSES AND POLYMERS, 19, e2200049 (2022). (DOI: 10.1002/ppap.202200049) (abstract)

Molecular dynamics simulations of friction behaviours on nano-textured silicon surfaces, YM Xu and PZ Zhu and R Li and ZH Yin, MOLECULAR SIMULATION, 48, 1072-1080 (2022). (DOI: 10.1080/08927022.2022.2066098) (abstract)

Integrating atomistic simulations and machine learning to design multi- principal element alloys with superior elastic modulus, M Grant and MR Kunz and K Iyer and LI Held and T Tasdizen and JA Aguiar and PP Dholabhai, JOURNAL OF MATERIALS RESEARCH, 37, 1497-1512 (2022). (DOI: 10.1557/s43578-022-00557-7) (abstract)

Dynamics of ultrafast phase transitions in MgF2 triggered by laser- induced THz coherent phonons, E Mareev and F Potemkin, SCIENTIFIC REPORTS, 12, 6621 (2022). (DOI: 10.1038/s41598-022-09815-4) (abstract)

Hydrophilic carbon nanotube membrane enhanced interfacial evaporation for desalination, YQ Hou and QX Wang and SL Wang and M Wang and XM Chen and X Hou, CHINESE CHEMICAL LETTERS, 33, 2155-2158 (2022). (DOI: 10.1016/j.cclet.2021.09.007) (abstract)

High-temperature pyrolysis behavior and structural evolution mechanism of graphene oxide: A ReaxFF molecular dynamics simulation, YS Bu and F Guo and KJ Li and Z Liang and JL Zhang and CH Jiang and ZS Bi, APPLIED SURFACE SCIENCE, 593, 153451 (2022). (DOI: 10.1016/j.apsusc.2022.153451) (abstract)

Deformation and film formation mechanisms during high velocity impact of silicon carbide nanoparticles, DW Davies and AH Moyers and MD Gammage and JW Keto and MF Becker and D Kovar, JOURNAL OF AEROSOL SCIENCE, 163, 105997 (2022). (DOI: 10.1016/j.jaerosci.2022.105997) (abstract)

Atomistic dynamics of disconnection-me diate d grain boundary plasticity: A case study of gold nanocrystals, Q Zhu and HF Zhou and YB Chen and G Cao and C Deng and Z Zhang and JW Wang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 125, 182-191 (2022). (DOI: 10.1016/j.jmst.2022.02.040) (abstract)

Asymmetric (11(2)over-bar 1)11(6)over-bar(6)over-bar twin boundary and migration mechanism in hexagonal close-packed titanium, B Li and KF Chen, ACTA MATERIALIA, 232, 117943 (2022). (DOI: 10.1016/j.actamat.2022.117943) (abstract)

Virtual texture analysis to investigate the deformation mechanisms in metal microstructures at the atomic scale, A Mishra and MJ Echeverria and K Ma and S Parida and C Chen and S Galitskiy and AM Dongare, JOURNAL OF MATERIALS SCIENCE, 57, 10549-10568 (2022). (DOI: 10.1007/s10853-022-07108-9) (abstract)

Dislocation loop evolution in Kr-irradiated ThO2, LF He and TK Yao and K Bawane and MM Jin and C Jiang and X Liu and WY Chen and JM Mann and DH Hurley and J Gan and M Khafizov, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 105, 5419-5435 (2022). (DOI: 10.1111/jace.18478) (abstract)

Effect of the Water Film Rupture on the Oil Displacement by Supercritical CO2 in the Nanopore: Molecular Dynamics Simulations, YL Luan and XX Dou and YJ Zhou and P Hao and B Liu and JL Liu, ENERGY & FUELS, 36, 4348-4357 (2022). (DOI: 10.1021/acs.energyfuels.2c00414) (abstract)

The relationship between inter-diffusion and self-diffusion of different liquid metals studied by molecular dynamics simulations, YY Huang and H Chen and DD Li and RL Zhou and B Zhang, PHYSICA B-CONDENSED MATTER, 638, 413844 (2022). (DOI: 10.1016/j.physb.2022.413844) (abstract)

Delayed Thermal Relaxation in Lateral Heterostructures of Transition- Metal Dichalcogenides, N Kanistras and AP Sgouros and G Kalosakas and MM Sigalas, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 6815-6824 (2022). (DOI: 10.1021/acs.jpcc.2c00789) (abstract)

Influence of Size and Composition on the Transformation Mechanicsof Gold-Silver Core-Shell Nanoparticles, JI Peters and LS Tang and OU Uche, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 6612-6618 (2022). (DOI: 10.1021/acs.jpcc.1c10891) (abstract)

Two-dimensional partitioned square ice confined in graphene/graphite nanocapillaries, Z Zeng and TY Wang and R Chen and MS Suo and K Sun and PE Theodorakis and ZZ Che, JOURNAL OF CHEMICAL PHYSICS, 156, 154510 (2022). (DOI: 10.1063/5.0087690) (abstract)

A nanometric window on fullerene formation in the interstellar medium: Insights from molecular dynamics studies, AK Thakur and K Muralidharan and TJ Zega and LM Ziurys, JOURNAL OF CHEMICAL PHYSICS, 156, 154704 (2022). (DOI: 10.1063/5.0069166) (abstract)

High-throughput screening of tribological properties of monolayer films using molecular dynamics and machine learning, CD Quach and JB Gilmer and D Pert and A Mason-Hogans and CR Iacovella and PT Cummings and C McCabe, JOURNAL OF CHEMICAL PHYSICS, 156, 154902 (2022). (DOI: 10.1063/5.0080838) (abstract)

Molecular theory of the static dielectric constant of dipolar fluids, S Kournopoulos and AJ Haslam and G Jackson and A Galindo and M Schoen, JOURNAL OF CHEMICAL PHYSICS, 156, 154111 (2022). (DOI: 10.1063/5.0079511) (abstract)

Insights into the preparation and performance of SiO2@graphene oxide/epoxidized solution-polymerized styrene butadiene rubber composites through experiments and molecular simulations, JL Chen and CC Li and X Chen and XM Zhang and HB Jia and ZY Luo and YL Luo, JOURNAL OF APPLIED POLYMER SCIENCE, 139, e52432 (2022). (DOI: 10.1002/app.52432) (abstract)

An atomistic approach for the structural and electronic properties of twisted bilayer graphene-boron nitride heterostructures, M Long and PA Pantaleon and Z Zhan and F Guinea and JA Silva-Guillen and SJ Yuan, NPJ COMPUTATIONAL MATERIALS, 8, 73 (2022). (DOI: 10.1038/s41524-022-00763-1) (abstract)

Modified COSMO-UNIFAC model for ionic liquid-CO2 systems and molecular dynamic simulation, RS Zhu and CM Gui and GX Li and ZG Lei, AICHE JOURNAL, 68, e17724 (2022). (DOI: 10.1002/aic.17724) (abstract)

Developing a three-dimensional co-continuous phase network structure via enhanced inter-component affinity for high-performance flexible organic radical electrodes, YG Chen and X Liu and ZQ Lao and K Yang and FZ Li and L Chen and KC Mai and ZS Zhang, JOURNAL OF MATERIALS CHEMISTRY A, 10, 13286-13297 (2022). (DOI: 10.1039/d2ta02165j) (abstract)

High strain-rate effect on microstructure evolution and plasticity of aluminum 5052 alloy nano-multilayer: A molecular dynamics study, DTH Hue and VK Tran and VL Nguyen and LV Lich and VH Dinh and TG Nguyen, VACUUM, 201, 111104 (2022). (DOI: 10.1016/j.vacuum.2022.111104) (abstract)

Interpreting force response patterns of a mechanically driven crystallographic phase transition, A Maitra and B Singh, PHYSICAL REVIEW MATERIALS, 6, 043404 (2022). (DOI: 10.1103/PhysRevMaterials.6.043404) (abstract)

Fickian Non-Gaussian Diffusion in Glass-Forming Liquids, F Rusciano and R Pastore and F Greco, PHYSICAL REVIEW LETTERS, 128, 168001 (2022). (DOI: 10.1103/PhysRevLett.128.168001) (abstract)

Nanoscale insights into the anti-erosion performance of concrete: A molecular dynamics study, W Zhang and M Zhang and DS Hou, APPLIED SURFACE SCIENCE, 593, 153403 (2022). (DOI: 10.1016/j.apsusc.2022.153403) (abstract)

Electric Field-Controlled Structural Instability and Mechanical Properties of Methane Hydrates, PQ Cao and JL Sheng and HA Sveinsson and JY Wu and FL Ning, CRYSTAL GROWTH & DESIGN, 22, 3107-3118 (2022). (DOI: 10.1021/acs.cgd.2c00008) (abstract)

Bulk and Interfacial Properties of Brine or Alkane in the Presence of Carbon Dioxide, Methane, and Their Mixture, AKN Nair and MFAC Ruslan and MLR Hincapie and SY Sun, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 61, 5016-5029 (2022). (DOI: 10.1021/acs.iecr.2c00249) (abstract)

Giant mechanocaloric effect of nanoconfined water near room temperature, ZQ Zhao and MM Xue and H Qiu and WL Guo and ZH Zhang, CELL REPORTS PHYSICAL SCIENCE, 3, 100822 (2022). (DOI: 10.1016/j.xcrp.2022.100822) (abstract)

Validation and Refinement of Unified Analytic Model for Flexible and Semiflexible Polymer Melt Entanglement, JD Dietz and M Kroger and RS Hoy, MACROMOLECULES, 55, 3613-3626 (2022). (DOI: 10.1021/acs.macromol.1c02597) (abstract)

Coherent-interface-induced second hardening deformation of Al-Mg-Al nanolayers by molecular dynamics simulations, XQ Lv and XY Li and HB Liu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 10373-10377 (2022). (DOI: 10.1039/d2cp00324d) (abstract)

Nucleation and relaxation processes in weak solutions: molecular dynamics simulation, VG Baidakov and SP Protsenko and VM Bryukhanov, MOLECULAR SIMULATION, 48, 1051-1061 (2022). (DOI: 10.1080/08927022.2022.2062348) (abstract)

Challenges of modeling nanostructured materials for photocatalytic water splitting, B Samanta and A Morales-Garcia and F Illas and N Goga and JA Anta and S Calero and A Bieberle-Hutter and F Libisch and AB Munoz-Garcia and M Pavone and MC Toroker, CHEMICAL SOCIETY REVIEWS, 51, 3794-3818 (2022). (DOI: 10.1039/d1cs00648g) (abstract)

Collective movement and thermal stability of fullerene clusters on the graphene layer, M Vaezi and HN Pishkenari and MR Ejtehadi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 11770-11781 (2022). (DOI: 10.1039/d2cp00667g) (abstract)

Extra plasticity governed by shear band deflection in gradient metallic glasses, Y Tang and HF Zhou and HM Lu and XD Wang and QP Cao and DX Zhang and W Yang and JZ Jiang, NATURE COMMUNICATIONS, 13, 2120 (2022). (DOI: 10.1038/s41467-022-29821-4) (abstract)

Challenges and limits of mechanical stability in 3D direct laser writing, E Sedghamiz and MD Liu and W Wenzel, NATURE COMMUNICATIONS, 13, 2115 (2022). (DOI: 10.1038/s41467-022-29749-9) (abstract)

Template-Induced Precursor Formation in Heterogeneous Nucleation: Controlling Polymorph Selection and Nucleation Efficiency, GD Leines and J Rogal, PHYSICAL REVIEW LETTERS, 128, 166001 (2022). (DOI: 10.1103/PhysRevLett.128.166001) (abstract)

Interactions between methanol/toluene binary mixtures and an organic solvent nanofiltration PIM-1 membrane, ML Ouinten and A Szymczyk and A Ghoufi, JOURNAL OF MOLECULAR LIQUIDS, 357, 119146 (2022). (DOI: 10.1016/j.molliq.2022.119146) (abstract)

Structure-Mechanics Relation of Natural Rubber: Insights from Molecular Dynamics Simulations, QH Chen and ZY Zhang and YD Huang and HH Zhao and ZD Chen and K Gao and TK Yue and LQ Zhang and J Liu, ACS APPLIED POLYMER MATERIALS, 4, 3575-3586 (2022). (DOI: 10.1021/acsapm.2c00147) (abstract)

Analysis on the Impact of Creep Environment and Grain Size During Biaxial Creep Characterization on the Creep Features of Ferrosilicon Alloy: a Molecular Dynamics Study, S Gowthaman and T Jagadeesha and V Dhinakaran, SILICON, 14, 11633-11646 (2022). (DOI: 10.1007/s12633-022-01887-1) (abstract)

Ab initio neural network MD simulation of thermal decomposition of a high energy material CL-20/TNT, LQ Cao and JZ Zeng and B Wang and T Zhu and JZH Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 11801-11811 (2022). (DOI: 10.1039/d2cp00710j) (abstract)

Characterization of nanoscale cracking at the interface between virgin and aged asphalt binders based on molecular dynamics simulations, YL Yaphary and Z Leng and HP Wang and SS Ren and GY Lu, CONSTRUCTION AND BUILDING MATERIALS, 335, 127475 (2022). (DOI: 10.1016/j.conbuildmat.2022.127475) (abstract)

An atomic insight into the stoichiometry effect on the tribological behaviors of CrCoNi medium-entropy alloy, J Zhang and WY Li and RQ Qin and P Chen and YM Liu and XJ Liu and L Gao, APPLIED SURFACE SCIENCE, 593, 153391 (2022). (DOI: 10.1016/j.apsusc.2022.153391) (abstract)

Conversion of stacking fault tetrahedra to bubbles in dual (Kr, He)-beam irradiated copper, RGS Annadanam and CC Fan and TJ Niu and XH Zhang and A El-Azab, COMPUTATIONAL MATERIALS SCIENCE, 210, 111437 (2022). (DOI: 10.1016/j.commatsci.2022.111437) (abstract)

Atomic energy in grain boundaries studied by machine learning, XY Song and C Deng, PHYSICAL REVIEW MATERIALS, 6, 043601 (2022). (DOI: 10.1103/PhysRevMaterials.6.043601) (abstract)

Criticality and marginal stability of the shear jamming transition of frictionless soft spheres, V Babu and S Sastry, PHYSICAL REVIEW E, 105, L042901 (2022). (DOI: 10.1103/PhysRevE.105.L042901) (abstract)

Graphene kirigami as an ultra-permeable water desalination membrane, Y Gao and WQ Chen and YM Liu and JY Wu and HW Jing, CARBON, 195, 183-190 (2022). (DOI: 10.1016/j.carbon.2022.04.031) (abstract)

Molecular advection-diffusion through graphene nanopores, AOK Wong and HK Atwal and MSH Boutilier, EUROPEAN JOURNAL OF MECHANICS B-FLUIDS, 94, 366-374 (2022). (DOI: 10.1016/j.euromechflu.2022.03.012) (abstract)

Nanoscale Faceting and Ligand Shell Structure Dominate the Self- Assembly of Nonpolar Nanoparticles into Superlattices, A Bo and YW Liu and B Kuttich and T Kraus and A Widmer-Cooper and N de Jonge, ADVANCED MATERIALS, 34, 2109093 (2022). (DOI: 10.1002/adma.202109093) (abstract)

Applications of machine learning in computational nanotechnology, WX Liu and YQ Wu and Y Hong and ZT Zhang and YA Yue and JC Zhang, NANOTECHNOLOGY, 33, 162501 (2022). (DOI: 10.1088/1361-6528/ac46d7) (abstract)

Graphene-based woven filter membrane with excellent strength and efficiency for water desalination, TY Liu and JH Lyv and YH Xu and CB Zheng and YS Liu and R Fu and LJ Liang and JY Wu and ZS Zhang, DESALINATION, 533, 115775 (2022). (DOI: 10.1016/j.desal.2022.115775) (abstract)

Enhancement of the solubility of organic dyes in aqueous ionic solvents doped with surfactants, K Goloviznina and LF Lepre and S Sabelle and AAH Padua and MC Gomes, JOURNAL OF MOLECULAR LIQUIDS, 357, 118958 (2022). (DOI: 10.1016/j.molliq.2022.118958) (abstract)

A critical role of CNT real volume fraction on nanocomposite modulus, K Duan and YL He and XN Liao and JW Zhang and L Li and XB Li and SH Liu and YJ Hu and XL Wang and Y Lu, CARBON, 189, 395-403 (2022). (DOI: 10.1016/j.carbon.2021.12.083) (abstract)

Active heat transfer enhancement by interface-localized liquid dielectrophoresis using interdigitated electrodes, O Yenigun and M Barisik, CARBON, 189, 339-348 (2022). (DOI: 10.1016/j.carbon.2021.12.063) (abstract)

Dynamics of Edge Dislocation in Ti-O Single Crystal Alloys at the Atomic Scale, JQ Ren and S Shao and Q Wang and D Yang and XF Lu and HT Xue and FL Tang, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 259, 2100536 (2022). (DOI: 10.1002/pssb.202100536) (abstract)

Mechanical and thermal characterizations of nanoporous two-dimensional boron nitride membranes, VT Pham and TH Fang, SCIENTIFIC REPORTS, 12, 6306 (2022). (DOI: 10.1038/s41598-022-10424-4) (abstract)

Structure of water-in-salt and water-in-bisalt electrolytes, MA Gonzalez and H Akiba and O Borodin and GJ Cuello and L Hennet and S Kohara and EJ Maginn and L Mangin-Thro and O Yamamuro and Y Zhang and DL Price and ML Saboungi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 10727-10736 (2022). (DOI: 10.1039/d2cp00537a) (abstract)

Atomistic insights on hydrogen plasma treatment for stabilizing High-k/Si interface, B Kim and M Kim and S Yoo and SK Nam, APPLIED SURFACE SCIENCE, 593, 153297 (2022). (DOI: 10.1016/j.apsusc.2022.153297) (abstract)

Best Papers Awarded in 2021 by Materials Transactions, Z Horita, MATERIALS TRANSACTIONS, 63, 965-974 (2022). (DOI: 10.2320/matertrans.MT-M2022021) (abstract)

Ammonium enables reversible aqueous Zn battery chemistries by tailoring the interphase, L Ma and TP Pollard and Y Zhang and MA Schroeder and XM Ren and KS Han and MS Ding and AV Cresce and TB Atwater and J Mars and LS Cao and HG Steinru and KT Mueller and MF Toney and M Hourwitz and JT Fourkas and EJ Maginn and CS Wang and O Borodin and K Xu, ONE EARTH, 5, 413-421 (2022). (DOI: 10.1016/j.oneear.2022.03.012) (abstract)

Mechanical properties of boron nitride nano-sheet reinforced aluminium nanocomposite: a molecular dynamics study, AK Srivastava and VK Pathak and M Kumar and R Kumar and S Prakash, MOLECULAR SIMULATION, 48, 1003-1016 (2022). (DOI: 10.1080/08927022.2022.2060966) (abstract)

Efficient Prediction of Grain Boundary Energies from Atomistic Simulations via Sequential Design, M Kroll and T Schmalofski and H Dette and R Janisch, ADVANCED THEORY AND SIMULATIONS, 5, 2100615 (2022). (DOI: 10.1002/adts.202100615) (abstract)

Uniting tensile ductility with ultrahigh strength via composition undulation, H Li and HX Zong and SZ Li and SB Jin and Y Chen and MJ Cabral and B Chen and QW Huang and Y Chen and Y Ren and KY Yu and S Han and XD Ding and G Sha and JS Lian and XZ Liao and E Ma and J Sun, NATURE, 604, 273-+ (2022). (DOI: 10.1038/s41586-022-04459-w) (abstract)

Heat conduction in polymer chains: Effect of substrate on the thermal conductance, M Dinpajooh and A Nitzan, JOURNAL OF CHEMICAL PHYSICS, 156, 144901 (2022). (DOI: 10.1063/5.0087163) (abstract)

Low-energy irradiation induced giant quasilinear superelasticity over wide temperature range in NiTi shape memory alloys, CX Liang and WB Liu and HF Gong and D Wang, PHYSICAL REVIEW MATERIALS, 6, 045602 (2022). (DOI: 10.1103/PhysRevMaterials.6.045602) (abstract)

Ab initio phonon transport across grain boundaries in graphene using machine learning based on small dataset, A Hashemi and RQ Guo and K Esfarjani and S Lee, PHYSICAL REVIEW MATERIALS, 6, 044004 (2022). (DOI: 10.1103/PhysRevMaterials.6.044004) (abstract)

The Role of Cross-Linkers in the Mechanical Responses of Gold Nanoparticle Assemblies, KC Yeh and YY Tsai and SW Chang, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 6456-6464 (2022). (DOI: 10.1021/acs.jpcc.2c00630) (abstract)

Connections between structural characteristics and crystal nucleation of Al-Sm glasses near glass transition temperature, Q Zhang and JJ Li and XB Hu and S Tang and ZJ Wang and JC Wang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 588, 121637 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121637) (abstract)

Shear Banding in Binary Cu-Zr Metallic Glass: Comparison of the G-Phase With L-Phase, YD Shen and WL Johnson and K Samwer and SL Corona and WA Goddard and Q An, FRONTIERS IN MATERIALS, 9, 886788 (2022). (DOI: 10.3389/fmats.2022.886788) (abstract)

Pore-scale investigation on the multi-component gas adsorption and diffusion in carbon xerogel microporous structure using molecular simulation methods, JP Dai and D Li and YL He and S Du and JN Li, MICROPOROUS AND MESOPOROUS MATERIALS, 337, 111890 (2022). (DOI: 10.1016/j.micromeso.2022.111890) (abstract)

An encapsulating lithium-polysulfide electrolyte for lithium-sulfur batteries, LP Hou and XQ Zhang and N Yao and X Chen and BQ Li and P Shi and CB Jin and JQ Huang and Q Zhang, CHEM, 8, 1083-1098 (2022). (DOI: 10.1016/j.chempr.2021.12.023) (abstract)

Molecular dynamics simulation of rhenium effects on creep behavior of Ni-based single crystal superalloys, WP Wu and B Chen and HF Shen and ZJ Ding, PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL, 32, 259-266 (2022). (DOI: 10.1016/j.pnsc.2022.01.010) (abstract)

High-pressure hydrogen decompression in sulfur crosslinked elastomers, MA Wilson and AL Frischknecht, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 47, 15094-15106 (2022). (DOI: 10.1016/j.ijhydene.2022.03.015) (abstract)

Boron Cage Triggered Micellization of a Neutral-Cationic Block Copolymer and Preparation of Boron-Containing Layer-by-Layer Microparticles, U Aydemir and E Ugur and C Ermis and FN Aydemir and E Ozdemir and S Banerjee and E Yildirim and A Akdag and I Erel-Goktepe, ACS APPLIED POLYMER MATERIALS (2022). (DOI: 10.1021/acsapm.2c00060) (abstract)

Energy transfer, pre-reactive complex formation and recombination reactions during the collision of peroxy radicals, CD Daub and I Zakai and R Valiev and VT Salo and RB Gerber and T Kurten, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 10033-10043 (2022). (DOI: 10.1039/d1cp04720e) (abstract)

Universal non-Debye low-frequency vibrations in sheared amorphous solids, VV Krishnan and K Ramola and S Karmakar, SOFT MATTER, 18, 3395-3402 (2022). (DOI: 10.1039/d2sm00218c) (abstract)

Experimental and Molecular Dynamics Studies on Tensile Properties of Nylon 6/Graphene Composite Filaments, TH Oh and DS Shin and Y Im and Y Seo and AJ Nathanael and YJ Kim and JH Jeon and KH Kim and JH Jung and IS Choi, FIBERS AND POLYMERS, 23, 1684-1691 (2022). (DOI: 10.1007/s12221-022-4864-y) (abstract)

A Martini 3 coarse-grain model for the simulation of the photopolymerizable organic phase in dental composites, A Hochwallner and J Stampfl, RSC ADVANCES, 12, 12053-12059 (2022). (DOI: 10.1039/d2ra00732k) (abstract)

Unravelling the pore network and gas dynamics in highly adaptive rubbery organic frameworks, R Dupuis and M Barboiu and G Maurin, CHEMICAL SCIENCE, 13, 5141-5147 (2022). (DOI: 10.1039/d2sc01355j) (abstract)

Unidirectional self-actuation transport of a liquid metal nanodroplet in a two-plate confinement microchannel, EL Ni and L Song and ZC Li and GX Lu and YY Jiang and H Li, NANOSCALE ADVANCES, 4, 2752-2761 (2022). (DOI: 10.1039/d1na00832c) (abstract)

Dynamically Formed Surfactant Assembly at the Electrified Electrode- Electrolyte Interface Boosting CO2 Electroreduction, WX Ge and YX Chen and Y Fan and YH Zhu and HL Liu and L Song and Z Liu and C Lian and HL Jiang and CZ Li, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 144, 6613-6622 (2022). (DOI: 10.1021/jacs.2c02486) (abstract)

Interactive effects of interfacial energy anisotropy and solute transport on solidification patterns of Al-Cu alloys, G Azizi and S Kavousi and MA Zaeem, ACTA MATERIALIA, 231, 117859 (2022). (DOI: 10.1016/j.actamat.2022.117859) (abstract)

Thermal and mass transfer resistance at a liquid-gas interface of an evaporating droplet: A molecular dynamics study, JG Plascencia and E Bird and Z Liang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 192, 122867 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.122867) (abstract)

Origin of Enhanced Performance in Nanoporous Electrical Double Layer Capacitors: Insights on Micropore Structure and Electrolyte Composition from Molecular Simulations, B Uralcan and IB Uralcan, ACS APPLIED MATERIALS & INTERFACES, 14, 16800-16808 (2022). (DOI: 10.1021/acsami.1c24088) (abstract)

Molecular Dynamics Modeling of Interfacial Interactions between Flattened Carbon Nanotubes and Amorphous Carbon: Implications for Ultra- Lightweight Composites, PS Gaikwad and M Kowalik and BD Jensen and A van Duin and GM Odegard, ACS APPLIED NANO MATERIALS, 5, 5915-5924 (2022). (DOI: 10.1021/acsanm.2c01280) (abstract)

Theoretical studies on Lennard-Jones parameters of benzene and polycyclic aromatic hydrocarbons, XQ You and Y Li and HR Mo and YX Gui, FARADAY DISCUSSIONS, 238, 103-120 (2022). (DOI: 10.1039/d2fd00058j) (abstract)

Modulation of the thermal conductivity, interlayer thermal resistance, and interfacial thermal conductance of C2N, JR Song and ZH Xu and XD He and XG Liang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 9648-9658 (2022). (DOI: 10.1039/d1cp05574g) (abstract)

Effect of Co Content and Temperature on Shear Mechanical Properties of Nano-Polycrystalline Ni-Co Alloy, XT Chen and XF Lu and JQ Ren and HT Xue and FL Tang and YT Ding, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 259, 2200064 (2022). (DOI: 10.1002/pssb.202200064) (abstract)

Lossless multi-scale constitutive elastic relations with artificial intelligence, JR Mianroodi and S Rezaei and NH Siboni and BX Xu and D Raabe, NPJ COMPUTATIONAL MATERIALS, 8, 67 (2022). (DOI: 10.1038/s41524-022-00753-3) (abstract)

Simulating the complete pyrolysis and charring process of phenol- formaldehyde resins using reactive molecular dynamics, M Purse and B Holmes and M Sacchi and B Howlin, JOURNAL OF MATERIALS SCIENCE, 57, 7600-7620 (2022). (DOI: 10.1007/s10853-022-07145-4) (abstract)

Ionic liquids on uncharged and charged surfaces: In situ microstructures and nanofriction, R An and YD Wei and XH Qiu and ZY Dai and MQ Wu and E Gnecco and FU Shah and WL Zhang, FRICTION, 10, 1893-1912 (2022). (DOI: 10.1007/s40544-021-0566-5) (abstract)

Understanding the bulk and interfacial structures of ternary and binary deep eutectic solvents with a constant potential method: a molecular dynamics study, K Moradi and S Rahimi and S Ebrahimi and A Salimi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 10962-10973 (2022). (DOI: 10.1039/d2cp01014c) (abstract)

Polymer Structure Predictor (PSP): A Python Toolkit for Predicting Atomic-Level Structural Models for a Range of Polymer Geometries, H Sahu and KH Shen and JH Montoya and H Tran and R Ramprasad, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 2737-2748 (2022). (DOI: 10.1021/acs.jctc.2c00022) (abstract)

ReaxFF Molecular Dynamics Simulations of Large Gold Nanocrystals, J Richardi and M Fadigas, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 2521-2529 (2022). (DOI: 10.1021/acs.jctc.1c01211) (abstract)

Determination of Equilibrium Adsorbed Morphologies of Surfactants at Metal-Water Interfaces Using a Modified Umbrella Sampling-Based Methodology, H Singh and S Sharma, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 2513-2520 (2022). (DOI: 10.1021/acs.jctc.2c00078) (abstract)

Generalized Energy-Conserving Dissipative Particle Dynamics with Reactions, M Lisal and JP Larentzos and JB Avalos and AD Mackie and JK Brennan, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 2503-2512 (2022). (DOI: 10.1021/acs.jctc.1c01294) (abstract)

Addressing Surface Effects at the Particle-Continuum Interface in a Molecular Dynamics and Finite Elements Coupled Multiscale Simulation Technique, Y Jain and M Ries and S Pfaller and F Muller-Plathe, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 2375-2387 (2022). (DOI: 10.1021/acs.jctc.1c00940) (abstract)

Multitask Machine Learning of Collective Variables for Enhanced Sampling of Rare Events, LX Sun and J Vandermause and S Batzner and Y Xie and D Clark and W Chen and B Kozinsky, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 2341-2353 (2022). (DOI: 10.1021/acs.jctc.1c00143) (abstract)

Static and Dynamic Correlations in Water: Comparison of Classical Ab Initio Molecular Dynamics at Elevated Temperature with Path Integral Simulations at Ambient Temperature, CH Li and F Paesani and GA Voth, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 2124-2131 (2022). (DOI: 10.1021/acs.jctc.1c01223) (abstract)

Impact of Composition and Placement of Hydrogen-Bonding Groups along Polymer Chains on Blend Phase Behavior: Coarse-Grained Molecular Dynamics Simulation Study, A Kulshreshtha and RC Hayward and A Jayaraman, MACROMOLECULES, 55, 2675-2690 (2022). (DOI: 10.1021/acs.macromol.2c00055) (abstract)

Charge-Density-Specific Response of Grafted Polyelectrolytes to Electric Fields: Bending or Tilting?, TH Pial and M Prajapati and BS Chava and HS Sachar and S Das, MACROMOLECULES, 55, 2413-2423 (2022). (DOI: 10.1021/acs.macromol.2c00237) (abstract)

Strain-rate dependent mode I cohesive traction laws for glass fiber- epoxy interphase using molecular dynamics simulations, SC Chowdhury and JW Gillespie, COMPOSITES PART B-ENGINEERING, 237, 109877 (2022). (DOI: 10.1016/j.compositesb.2022.109877) (abstract)

An atomistic approach to study the dynamic and structural response in 2D nanofiller reinforced polyethylene nanocomposites under ultra-short shock pulse loading, A Chaurasia and SK Jalan and A Parashar, MECHANICS OF MATERIALS, 169, 104305 (2022). (DOI: 10.1016/j.mechmat.2022.104305) (abstract)

Atomic-level insights into the mechanism of saline-regulated montmorillonite (001)-salt droplet interface wetting: A molecular dynamics study, J Meng and CD Li and SY Yan and S Zhang and HW Zhang and GH Wang and X Yang, APPLIED CLAY SCIENCE, 224, 106513 (2022). (DOI: 10.1016/j.clay.2022.106513) (abstract)

The anharmonicity role of interatomic potential in predicting glass formation, JH Yu and Z Wang and LA Hu and W Chu and YW Bai, SCRIPTA MATERIALIA, 216, 114737 (2022). (DOI: 10.1016/j.scriptamat.2022.114737) (abstract)

Design Rules for Antibody Delivery by Self-Assembled Block- Copolyelectrolyte Nanocapsules, SJ Nikkhah and PA Cazade and JJ McManus and D Thompson, MACROMOLECULES, 55, 2383-2397 (2022). (DOI: 10.1021/acs.macromol.2c00118) (abstract)

Two-photon absorption induced dangling bonds in amorphous silica revealed by molecular dynamics simulations, YN Qi and XG Guo and SH Zhang and P Zhou and DM Guo, JOURNAL OF NON-CRYSTALLINE SOLIDS, 588, 121590 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121590) (abstract)

Insights into the effect of high temperature on the shear behavior of the calcium silicate hydrate by reactive molecular dynamics simulations, Y Zhang and SQ Zhang and Q Chen and Y Shen and JW Ju and M Bauchy, INTERNATIONAL JOURNAL OF DAMAGE MECHANICS, 31, 1096-1112 (2022). (DOI: 10.1177/10567895221093395) (abstract)

Effect of side-chain pi-pi stacking on the thermal conductivity switching in azobenzene polymers: a molecular dynamics simulation study, XF Wei and TF Luo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 10272-10279 (2022). (DOI: 10.1039/d2cp01325h) (abstract)

Molecular understanding of the effect of hydrogen on graphene growth by plasma-enhanced chemical vapor deposition, SW Wu and DZ Huang and HL Yu and SY Tian and A Malik and TF Luo and GP Xiong, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 10297-10304 (2022). (DOI: 10.1039/d1cp04510e) (abstract)

Interfacial thermal transport of graphene/beta-Ga2O3 heterojunctions: a molecular dynamics study with a self-consistent interatomic potential, SL Dong and BW Yang and Q Xin and X Lan and XY Wang and GM Xin, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 12837-12849 (2022). (DOI: 10.1039/d1cp05749a) (abstract)

Wettability of graphene oxide functionalized with N-alkylamines: a molecular dynamics study, L Munoz-Rugeles and BA Arenas-Blanco and JM Del Campo and E Mejia-Ospino, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 11412-11419 (2022). (DOI: 10.1039/d2cp00292b) (abstract)

Remarkable cryogenic strengthening and toughening in nano-coherent CoCrFeNiTi0.2 high-entropy alloys via energetically-tuning polymorphous precipitates, JL Yuan and YC Wu and PK Liaw and JH Luan and ZB Jiao and J Li and PD Han and JW Qiao, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 842, 143111 (2022). (DOI: 10.1016/j.msea.2022.143111) (abstract)

Unravelling the nucleation and growth of 11-(2)over-bar2 twins, A Ostapovets and R Verma and A Serra, SCRIPTA MATERIALIA, 215, 114730 (2022). (DOI: 10.1016/j.scriptamat.2022.114730) (abstract)

Directed Energy Deposition of Multi-Principal Element Alloys, P Sreeramagiri and G Balasubramanian, FRONTIERS IN MATERIALS, 9, 825276 (2022). (DOI: 10.3389/fmats.2022.825276) (abstract)

Molecular Structure of Single-Stranded DNA on the ZnS Surface of Quantum Dots, XF Wei and C Chen and YN Zhao and E Harazinska and M Bathe and R Hernandez, ACS NANO, 16, 6666-6675 (2022). (DOI: 10.1021/acsnano.2c01178) (abstract)

Assessment of meta-atom scheme for nucleation of dislocation loops in TWIP steel, S Kumari and A Dutta, COMPUTATIONAL MATERIALS SCIENCE, 209, 111430 (2022). (DOI: 10.1016/j.commatsci.2022.111430) (abstract)

Complexation of a Polyelectrolyte Brush with Oppositely Charged AB Diblock Copolymers: The Zipper Brushes, C Gioldasis and LN Gergidis and C Vlahos, MACROMOLECULAR THEORY AND SIMULATIONS, 31, 2200011 (2022). (DOI: 10.1002/mats.202200011) (abstract)

Temperature- and pressure-dependent phonon transport properties of SnS across phase transition from machine-learning interatomic potential, NC Ouyang and C Wang and Y Chen, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 192, 122859 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.122859) (abstract)

Small-scale analysis of brittle-to-ductile transition behavior in pure tungsten, Y Oh and WS Ko and N Kwak and JI Jang and T Ohmura and HN Han, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 105, 242-258 (2022). (DOI: 10.1016/j.jmst.2021.07.024) (abstract)

Interaction Between Produced Radicals During Ethylene Combustion and Nitrogen Molecules Based on Reaxff Molecular Dynamics Simulation, JX Liu and J Min and HJ Xu and HS Ren and NX Tan, CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 43, 20210834 (2022). (abstract)

Influence of Creep Conditions and Grain Size on the Creep Behavior of Nano-Twinned Silicon Carbide Polycrystal: A Molecular Dynamics Study, S Gowthaman and T Jagadeesha and V Dhinakaran, SILICON, 14, 11381-11394 (2022). (DOI: 10.1007/s12633-022-01873-7) (abstract)

Investigation of structure and dynamics of water confined between hybrid layered materials of graphene, boron nitride, and molybdenum disulfide, AT Sose and E Mohammadi and FX Wang and SA Deshmukh, JOURNAL OF MATERIALS SCIENCE, 57, 10517-10534 (2022). (DOI: 10.1007/s10853-022-07073-3) (abstract)

Mechanical response of nanoindentation and material strengthening mechanism of nt-cBN superhard materials based on molecular dynamics, ZP Hao and H Zhang and YH Fan, INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS, 106, 105844 (2022). (DOI: 10.1016/j.ijrmhm.2022.105844) (abstract)

Efficient modeling of metal ablation irradiated by femtosecond laser via simplified two-temperature model coupling molecular dynamics, Y Zhou and D Wu and GH Luo and YX Hu and Y Qin, JOURNAL OF MANUFACTURING PROCESSES, 77, 783-793 (2022). (DOI: 10.1016/j.jmapro.2022.03.048) (abstract)

A ReaxFF MD based effect investigation of diamino curing agents in the initial thermo-oxidative pyrolysis of epoxy resins, XW Huang and JR Wang and J Wang and HF Xie and QM Li, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1212, 113704 (2022). (DOI: 10.1016/j.comptc.2022.113704) (abstract)

Microscopic dynamics of escaping groups through an exit and a corridor, EA Rozan and GA Frank and FE Cornes and IM Sticco and CO Dorso, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 597, 127271 (2022). (DOI: 10.1016/j.physa.2022.127271) (abstract)

Investigation of Grain Boundary Content on Crack Propagation Behavior of Nanocrystalline Al by Molecular Dynamics Simulation, QH Li and ZB Dong and SZ Zhou and F Han and CK Li and H Chang and ZP Zhang, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 259, 2100570 (2022). (DOI: 10.1002/pssb.202100570) (abstract)

A Biomass-Based Hydrogel Evaporator Modified Through Dynamic Regulation of Water Molecules: Highly Efficient and Cost-Effective, BQ Luo and J Wen and H Wang and SZ Zheng and R Liao and WJ Chen and O Mahian and XK Li, ENERGY & ENVIRONMENTAL MATERIALS (2022). (DOI: 10.1002/eem2.12353) (abstract)

Molecular dynamics simulation of the growth and diffusion mechanisms of Fe-Cu bimetallic nanoparticles, YH Deng and M Gao and DD Wen and HB Tan and T Liu and YW Zhang and AR Wu, PHILOSOPHICAL MAGAZINE, 102, 1366-1385 (2022). (DOI: 10.1080/14786435.2022.2060529) (abstract)

Investigation of the friction process between metal structures in the presence of nanoparticles in terms of contact angles and the number of atomic layers using the molecular dynamics simulation, D Toghraie and MA Fazilati and Y Salehipour and M Hekmatifar and R Sabetvand, EUROPEAN PHYSICAL JOURNAL PLUS, 137, 441 (2022). (DOI: 10.1140/epjp/s13360-022-02639-1) (abstract)

Enhancing the magnetic response on polycrystalline nanoframes through mechanical deformation, M Castro and SE Baltazar and J Rojas-Nunez and E Bringa and FJ Valencia and S Allende, SCIENTIFIC REPORTS, 12, 5965 (2022). (DOI: 10.1038/s41598-022-09647-2) (abstract)

Designing sub-nanometer pores for efficient boron removal, X Zhang and MJ Wei and Y Wang, DESALINATION, 533, 115755 (2022). (DOI: 10.1016/j.desal.2022.115755) (abstract)

Morphology and Dynamics in Hydroxide-Conducting Polysulfones, AL Frischknecht and PJI' Veld and IV Kolesnichenko and DJ Arnot and TN Lambert, ACS APPLIED POLYMER MATERIALS, 4, 2470-2480 (2022). (DOI: 10.1021/acsapm.1c01798) (abstract)

Rheology of Styrene-Butadiene Rubber: Bridging the Gap between Timescales of Atomistically-Detailed Molecular Simulations and Experiments, A Perego and S Mani and F Khabaz, ACS APPLIED POLYMER MATERIALS, 4, 2314-2322 (2022). (DOI: 10.1021/acsapm.1c01444) (abstract)

Peridynamics and surrogate modeling of pressure-driven well stimulation, DT Seidl and DM Valiveti, INTERNATIONAL JOURNAL OF ROCK MECHANICS AND MINING SCIENCES, 154, 105105 (2022). (DOI: 10.1016/j.ijrmms.2022.105105) (abstract)

Enhancement of mechanical properties of InSb through twin boundary engineering, ZT Lu and PC Zhai and YP Ran and WJ Li and XL Zhang and GD Li, SCRIPTA MATERIALIA, 215, 114734 (2022). (DOI: 10.1016/j.scriptamat.2022.114734) (abstract)

On the glass-forming ability of (Zr0.5Cu0.5)(100- x)Al-x ternary alloys: A molecular dynamics study, MH Abbasi and SG Shabestari and R Tavakoli, MATERIALS TODAY COMMUNICATIONS, 31, 103474 (2022). (DOI: 10.1016/j.mtcomm.2022.103474) (abstract)

Directional manipulation of diffusio-osmosis flow by design of solute- wall and solvent-wall interactions, X Wang and DW Jing, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 55, 145401 (2022). (DOI: 10.1088/1361-6463/ac3da8) (abstract)

Hot spot formation and initial chemical reaction of PETN containing nanoscale spherical voids under high shock loading, YP Zhang and T Wang and YH He, RSC ADVANCES, 12, 11060-11074 (2022). (DOI: 10.1039/d2ra00417h) (abstract)

First-principles investigation of Rb2Ag(Ga/In)Br-6 for thermoelectric and photovoltaic applications, Gourav and S Mukaddar and K Ramachandran and S Ghosh, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 122, e26910 (2022). (DOI: 10.1002/qua.26910) (abstract)

Thermal transport in twinning superlattice and mixed-phase GaAs nanowires, A Ghukasyan and R LaPierre, NANOSCALE, 14, 6480-6487 (2022). (DOI: 10.1039/d2nr00720g) (abstract)

The influence of temperature on the large amplitude vibration of circular single-layered MoS2 resonator, YQ Zhang and F Xu and XY Zhang, EUROPEAN PHYSICAL JOURNAL PLUS, 137, 428 (2022). (DOI: 10.1140/epjp/s13360-022-02660-4) (abstract)

Surface segregation in the AgAuCuPdPt high entropy alloy: insights from molecular simulations, C Dahale and SG Srinivasan and S Mishra and S Maiti and B Rai, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 7, 878-888 (2022). (DOI: 10.1039/d2me00045h) (abstract)

Cleaving Method for Molecular Crystals and Its Application to Calculation of the Surface Free Energy of Crystalline beta-D-Mannitol at Room Temperature, N Di Pasquale and RL Davidchack, JOURNAL OF PHYSICAL CHEMISTRY A, 126, 2134-2141 (2022). (DOI: 10.1021/acs.jpca.2c00604) (abstract)

Uncovering the Mechanism of Size Effect on the Thermomechanical Properties of Highly Cross-Linked Epoxy Resins, YB Zhao and G Kikugawa and Y Kawagoe and K Shirasu and N Kishimoto and YX Xi and T Okabe, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 2593-2607 (2022). (DOI: 10.1021/acs.jpcb.1c10827) (abstract)

Influence of Polarizability on the Structure, Dynamic Characteristics, and Ion-Transport Mechanisms in Polymeric Ionic Liquids, ZD Zhang and E Zofchak and J Krajniak and V Ganesan, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 2583-2592 (2022). (DOI: 10.1021/acs.jpcb.1c10662) (abstract)

Polariton relaxation under vibrational strong coupling: Comparing cavity molecular dynamics simulations against Fermi's golden rule rate, TE Li and A Nitzan and JE Subotnik, JOURNAL OF CHEMICAL PHYSICS, 156, 134106 (2022). (DOI: 10.1063/5.0079784) (abstract)

Connecting dynamic pore filling mechanisms with equilibrium and out of equilibrium configurations of fluids in nanopores, ES Kikkinides and G Gkogkos and PA Monson and R Valiullin, JOURNAL OF CHEMICAL PHYSICS, 156, 134702 (2022). (DOI: 10.1063/5.0087249) (abstract)

Investigating finite-size effects in molecular dynamics simulations of ion diffusion, heat transport, and thermal motion in superionic materials, F Grasselli, JOURNAL OF CHEMICAL PHYSICS, 156, 134705 (2022). (DOI: 10.1063/5.0087382) (abstract)

Stable interphase chemistry of textured Zn anode for rechargeable aqueous batteries, JD Wang and B Zhang and Z Cai and RM Zhan and WY Wang and L Fu and MT Wan and R Xiao and YT Ou and L Wang and JJ Jiang and ZW Seh and H Li and YM Sun, SCIENCE BULLETIN, 67, 716-724 (2022). (DOI: 10.1016/j.scib.2022.01.010) (abstract)

Theoretical modeling of toughening mechanisms in the CrMnFeCoNi high- entropy alloy at room temperature, XT Li and AG Sheinerman and H Yang and ZY Zhu, INTERNATIONAL JOURNAL OF PLASTICITY, 154, 103304 (2022). (DOI: 10.1016/j.ijplas.2022.103304) (abstract)

A combined first-principles and machine-learning investigation on the stability, electronic, optical, and mechanical properties of novel C6N7-based nanoporous carbon nitrides, B Mortazavi and F Shojaei and AV Shapeev and XY Zhuang, CARBON, 194, 230-239 (2022). (DOI: 10.1016/j.carbon.2022.03.068) (abstract)

Impact resistance of boron carbide ceramics from hypersonic and supersonic impacts: A large-scaled molecular dynamics simulation study, HC Zhang and LP Shi and XL Ma and L Yang and YS Zhong and XD He, JOURNAL OF APPLIED PHYSICS, 131, 135105 (2022). (DOI: 10.1063/5.0080252) (abstract)

Directional passive transport of nanodroplets on general axisymmetric surfaces, JW Mo and C Wang and JY Zeng and JJ Sha and ZG Li and YF Chen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 9727-9734 (2022). (DOI: 10.1039/d1cp05905j) (abstract)

Molecular dynamics simulation for plastic deformation mechanisms of single crystal diamond during nanoindentation, QS Bai and HF Wang and YH Dou and WM Guo and SD Chen, MOLECULAR SIMULATION, 48, 991-1002 (2022). (DOI: 10.1080/08927022.2022.2060506) (abstract)

Examination of critical grain size of isotropic nanocrystalline iron through molecular dynamics analysis, SM Handrigan and S Nakhla, MOLECULAR SIMULATION, 48, 976-990 (2022). (DOI: 10.1080/08927022.2022.2059479) (abstract)

Structure and energetics of liquid water-hydroxyl layers on Pt(111), AEG Mikkelsen and HH Kristoffersen and J Schiotz and T Vegge and HA Hansen and KW Jacobsen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 9885-9890 (2022). (DOI: 10.1039/d2cp00190j) (abstract)

Unsupervised topological learning for identification of atomic structures, S Becker and E Devijver and R Molinier and N Jakse, PHYSICAL REVIEW E, 105, 045304 (2022). (DOI: 10.1103/PhysRevE.105.045304) (abstract)

Collisional regime during the discharge of a two-dimensional silo, R Arevalo, PHYSICAL REVIEW E, 105, 044901 (2022). (DOI: 10.1103/PhysRevE.105.044901) (abstract)

Molecular dynamics simulation of the competitive adsorption behavior of effluent organic matters by heated aluminum oxide particles (HAOPs), YQ Ma and T Hua and TA Trinh and R Wang and JW Chew, SEPARATION AND PURIFICATION TECHNOLOGY, 292, 120961 (2022). (DOI: 10.1016/j.seppur.2022.120961) (abstract)

Transformation yield surface of nanocrystalline NiTi shape memory alloy, YQ Zhang and SY Jiang and GL Zhao and KR Guo, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 222, 107258 (2022). (DOI: 10.1016/j.ijmecsci.2022.107258) (abstract)

Exploring High Thermal Conductivity Amorphous Polymers Using Reinforcement Learning, RM Ma and HF Zhang and TF Luo, ACS APPLIED MATERIALS & INTERFACES, 14, 15587-15598 (2022). (DOI: 10.1021/acsami.1c23610) (abstract)

Fracture mechanism and temperature/size-dependent thermal conductivity in gallium selenide monolayer, TBT Tran and TH Fang and DQ Doan, VACUUM, 201, 111037 (2022). (DOI: 10.1016/j.vacuum.2022.111037) (abstract)

Contribution of atomistic study to better understand water saturation effect on mechanical behavior of rocks in triaxial, LP Zhu and WQ Shen and MC He and JF Shao, COMPUTERS AND GEOTECHNICS, 146, 104738 (2022). (DOI: 10.1016/j.compgeo.2022.104738) (abstract)

Implementations of replica-permutation and replica sub-permutation methods into LAMMPS, M Yamauchi and G La Penna and SG Itoh and H Okumura, COMPUTER PHYSICS COMMUNICATIONS, 276, 108362 (2022). (DOI: 10.1016/j.cpc.2022.108362) (abstract)

Deformation and cracking phenomena in cold sprayed 6061 Al alloy powders with nanoscale aluminum oxide films, A Navabi and M Vandadi and T Bond and V Rahneshin and J Obayemi and R Ahmed and JE Oghenevweta and V Champagne and N Rahbar and WO Soboyejo, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 841, 143036 (2022). (DOI: 10.1016/j.msea.2022.143036) (abstract)

Significance of atomic-scale defects in flexible surfaces on local solvent and ion behaviour, V Marinova and CL Freeman and JH Harding, FARADAY DISCUSSIONS, 235, 289-306 (2022). (DOI: 10.1039/d1fd00082a) (abstract)

Molecular dynamics simulation study of heat transfer across solid-fluid interfaces in a simple model system, S Schmitt and T Vo and MP Lautenschlaeger and S Stephan and H Hasse, MOLECULAR PHYSICS, 120 (2022). (DOI: 10.1080/00268976.2022.2057364) (abstract)

Impact of collagen-like peptide (CLP) heterotrimeric triple helix design on helical thermal stability and hierarchical assembly: a coarse- grained molecular dynamics simulation study, PA Taylor and AM Kloxin and A Jayaraman, SOFT MATTER, 18, 3177-3192 (2022). (DOI: 10.1039/d2sm00087c) (abstract)

Two-step heat fusion kinetics and mechanical performance of thermoplastic interfaces, SJ Wang and JX Shi and T Shimizu and J Xu and ZP Xu, SCIENTIFIC REPORTS, 12, 5701 (2022). (DOI: 10.1038/s41598-022-09573-3) (abstract)

Facilitated dissociation of nucleoid-associated proteins from DNA in the bacterial confinement, Z Kosar and AG Attar and A Erbas, BIOPHYSICAL JOURNAL, 121, 1119-1133 (2022). (DOI: 10.1016/j.bpj.2022.03.002) (abstract)

Deep dive into machine learning density functional theory for materials science and chemistry, L Fiedler and K Shah and M Bussmann and A Cangi, PHYSICAL REVIEW MATERIALS, 6, 040301 (2022). (DOI: 10.1103/PhysRevMaterials.6.040301) (abstract)

Data-centric framework for crystal structure identification in atomistic simulations using machine learning, HW Chung and R Freitas and G Cheon and EJ Reed, PHYSICAL REVIEW MATERIALS, 6, 043801 (2022). (DOI: 10.1103/PhysRevMaterials.6.043801) (abstract)

Temperature effects on the structure and mechanical properties of vapor deposited a-SiO2, V Jambur and M Molina-Ruiz and T Dauer and D Horton- Bailey and R Vallery and D Gidley and TH Metcalf and X Liu and F Hellman and I Szlufarska, JOURNAL OF NON-CRYSTALLINE SOLIDS, 587, 121588 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121588) (abstract)

New insight on the interfacial behavior between graphene-based membranes and protonated silicon-dioxide via molecular dynamics simulations, Y Yang and J Cao, APPLIED SURFACE SCIENCE, 590, 152727 (2022). (DOI: 10.1016/j.apsusc.2022.152727) (abstract)

Hybrid machine-learning-assisted stochastic nano-indentation behaviour of twisted bilayer graphene, KK Gupta and L Roy and S Dey, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 167, 110711 (2022). (DOI: 10.1016/j.jpcs.2022.110711) (abstract)

Origin of the non-linear elastic behavior of silicate glasses, Z Zhang and S Ispas and W Kob, ACTA MATERIALIA, 231, 117855 (2022). (DOI: 10.1016/j.actamat.2022.117855) (abstract)

Using characteristic structural motifs in metallic liquids to predict glass forming ability, WP Weeks and KM Flores, INTERMETALLICS, 145, 107560 (2022). (DOI: 10.1016/j.intermet.2022.107560) (abstract)

Atomistic insights into the mixed-alkali effect in phosphosilicate glasses, A Atila and Y Ouldhnini and S Ouaskit and A Hasnaoui, PHYSICAL REVIEW B, 105, 134101 (2022). (DOI: 10.1103/PhysRevB.105.134101) (abstract)

Predicting Melt Curves of Energetic Materials Using Molecular Models, GM Tow and JP Larentzos and MS Sellers and M Lisal and JK Brennan, PROPELLANTS EXPLOSIVES PYROTECHNICS, 47, e202100363 (2022). (DOI: 10.1002/prep.202100363) (abstract)

Atomic coordination dictates vibrational characteristics and thermal conductivity in amorphous carbon, A Giri and CJ Dionne and PE Hopkins, NPJ COMPUTATIONAL MATERIALS, 8, 55 (2022). (DOI: 10.1038/s41524-022-00741-7) (abstract)

Broken-symmetry states at half-integer band fillings in twisted bilayer graphene, S Bhowmik and B Ghawri and N Leconte and S Appalakondaiah and M Pandey and PS Mahapatra and D Lee and K Watanabe and T Taniguchi and J Jung and A Ghosh and U Chandni, NATURE PHYSICS, 18, 639-+ (2022). (DOI: 10.1038/s41567-022-01557-4) (abstract)

Hierarchical clustering analysis of hydrogen bond networks in aqueous solutions, YX Feng and HW Fang and YT Gao and K Ni, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 9707-9717 (2022). (DOI: 10.1039/d2cp00099g) (abstract)

The characterization of cold welding process in CuZr metallic glasses with dissimilar alloying compositions, AM Abed and SA Jasim and MMA Lashin and MN Rodin and MZ Mahmoud and MH Ali and I Husein and MM Kadhim and AH Abdulkadhim and L Thangavelu and YF Mustafa and AH Jabbar, MATERIALS TODAY COMMUNICATIONS, 31, 103471 (2022). (DOI: 10.1016/j.mtcomm.2022.103471) (abstract)

Pore size distribution of carbon black: An approach from a coarse- grained potential, P Velez and GL Luque and DE Barraco and AA Franco and EPM Leiva, COMPUTATIONAL MATERIALS SCIENCE, 209, 111409 (2022). (DOI: 10.1016/j.commatsci.2022.111409) (abstract)

Investigating residual stress evolution in the deposition process of diamond-like carbon film through molecular dynamics, N Kametani and M Nakamura and K Yashiro and T Takaki, COMPUTATIONAL MATERIALS SCIENCE, 209, 111420 (2022). (DOI: 10.1016/j.commatsci.2022.111420) (abstract)

Thermal decomposition of core-shell structured HMX@Al nanoparticle simulated by reactive molecular dynamics, JC Ji and WH Zhu, COMPUTATIONAL MATERIALS SCIENCE, 209, 111405 (2022). (DOI: 10.1016/j.commatsci.2022.111405) (abstract)

Electric resonance-induced hydrate dissociation acceleration to extract methane gas, YX Qu and QY Meng and WY Liu and ZM Pan and WJ Fang and YD Wang and B Liu, FUEL, 321, 124014 (2022). (DOI: 10.1016/j.fuel.2022.124014) (abstract)

Strain-modulated initial oxidation of Al((1-x))Ni(x )alloy surface, YH Wu and WS Yu and SP Shen, APPLIED SURFACE SCIENCE, 592, 153294 (2022). (DOI: 10.1016/j.apsusc.2022.153294) (abstract)

Broad low-frequency phonon resonance for increased across-tube heat transport, L Qiu and FC Li and N Zhu and YH Feng and XL Zhang and XH Zhang, PHYSICAL REVIEW B, 105, 165406 (2022). (DOI: 10.1103/PhysRevB.105.165406) (abstract)

Dynamic deformation of Al under shock loading, K Zhao and Y Li and F Zhao, COMPUTATIONAL MATERIALS SCIENCE, 209, 111406 (2022). (DOI: 10.1016/j.commatsci.2022.111406) (abstract)

Melting at Mg/Al interface in Mg-Al-Mg nanolayer by molecular dynamics simulations, XQ Lv and XY Li, NANOTECHNOLOGY, 33, 145701 (2022). (DOI: 10.1088/1361-6528/ac45c1) (abstract)

Investigation on the interfacial heat transport between epoxy and the edge of amino-functionalized graphene, BC Wang and W Shao and Q Cao and Z Cui, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 191, 122850 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.122850) (abstract)

Atomic understanding of the densification removal mechanism during chemical mechanical polishing of fused glass, W Liu and S Yuan and XG Guo, APPLIED SURFACE SCIENCE, 591, 153166 (2022). (DOI: 10.1016/j.apsusc.2022.153166) (abstract)

Molecular dynamics study on mechanical properties of helical graphenes/epoxy nanocomposites, CH Zhu and MG Liu and N Wei and JH Zhao, COMPUTATIONAL MATERIALS SCIENCE, 209, 111408 (2022). (DOI: 10.1016/j.commatsci.2022.111408) (abstract)

Core structure and Peierls barrier of basal edge dislocations in Ti3AlC2 MAX phase, R Hossain and H Kimizuka and Y Shiihara and S Ogata, COMPUTATIONAL MATERIALS SCIENCE, 209, 111366 (2022). (DOI: 10.1016/j.commatsci.2022.111366) (abstract)

Molecular dynamics simulations to assess the radiation resistance of different crystal orientations of diamond under neutron irradiation, TQ Liu and T Shao and FL Lyu and XJ Lai and AH Shen, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 035005 (2022). (DOI: 10.1088/1361-651X/ac4c98) (abstract)

Phase Transition of n -Heptane/Ethanol Blends from Subcritical to Supercritical Conditions, RT He and P Yi and T Li and YZ Zhang and R Chen, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 185, 122405 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.122405) (abstract)

N ways to simulate short-range particle systems: Automated algorithm selection with the node-level library AutoPas, FA Gratl and S Seckler and HJ Bungartz and P Neumann, COMPUTER PHYSICS COMMUNICATIONS, 273, 108262 (2022). (DOI: 10.1016/j.cpc.2021.108262) (abstract)

Pair structure, diffusion and pressure in liquid CuZr alloys from ab initio simulations: assessing the sensitivity to the energy cutoff, S Amokrane and A Ayadim and L Levrel and N Jakse, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 035010 (2022). (DOI: 10.1088/1361-651X/ac5232) (abstract)

Atomistic simulation and interatomic potential comparison in alpha- Al2O3: lattice, surface and extended-defects properties, QQ Xu and N Salles and J Chevalier and J Amodeo, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 035008 (2022). (DOI: 10.1088/1361-651X/ac4d76) (abstract)

Atomic insight into iron corrosion exposed to supercritical water environment with an improved Fe-H2O reactive force field, Y Huang and CW Hu and ZG Xiao and N Gao and QT Wang and ZX Liu and WY Hu and HQ Deng, APPLIED SURFACE SCIENCE, 580, 152300 (2022). (DOI: 10.1016/j.apsusc.2021.152300) (abstract)

Atomistic to continuum scale investigations on mechanical properties of epoxy bonded fiber reinforced polymer composite systems under hygro- thermal exposures, BS Sindu and S Sasmal, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 035012 (2022). (DOI: 10.1088/1361-651X/ac5565) (abstract)

Impact of Variations in Water Concentration on the Nanomechanical Behavior of Type I Collagen Microfibrils in Annulus Fibrosus, S Bhattacharya and DK Dubey, JOURNAL OF BIOMECHANICAL ENGINEERING- TRANSACTIONS OF THE ASME, 144, 041004 (2022). (DOI: 10.1115/1.4052563) (abstract)

The disentanglement and shear properties of amorphous polyethylene during friction: Insights from molecular dynamics simulations, T Zheng and SK Wang and L Zhou and X Li and HC Zhang, APPLIED SURFACE SCIENCE, 580, 152301 (2022). (DOI: 10.1016/j.apsusc.2021.152301) (abstract)

Influence of plasmonic metals (Ag, Cu) on overall CO2 photoreduction activity of beta-Ga2O3, N Ojha and AK Metya and S Kumar, APPLIED SURFACE SCIENCE, 580, 152315 (2022). (DOI: 10.1016/j.apsusc.2021.152315) (abstract)

Study on the Vertical Ultrasonic Vibration-Assisted Nanomachining Process on Single-Crystal Silicon, JQ Wang and YQ Geng and ZH Li and YD Yan and XC Luo and PF Fan, JOURNAL OF MANUFACTURING SCIENCE AND ENGINEERING-TRANSACTIONS OF THE ASME, 144, 041013 (2022). (DOI: 10.1115/1.4052356) (abstract)

Pressure-sensitive conversions between Cassie and Wenzel wetting states on a nanocorrugated surface, D Vanzo and A Luzar and D Bratko, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 323 (2022). (DOI: 10.1007/s00339-022-05458-4) (abstract)

Effects of functional group type and coverage on the interfacial strength and load transfer of graphene-polyethylene nanocomposites: a molecular dynamics simulation, MR Karimi and K Abrinia and KM Hamdia and SM Hashemianzadeh and M Baniassadi, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 341 (2022). (DOI: 10.1007/s00339-022-05427-x) (abstract)

Influence of compositional complexity on species diffusion behavior in high-entropy solid-solution alloys, A Seoane and D Farkas and XM Bai, JOURNAL OF MATERIALS RESEARCH, 37, 1403-1415 (2022). (DOI: 10.1557/s43578-022-00545-x) (abstract)

Plastic Softening Induced by High-Frequency Vibrations Accompanying Uniaxial Tension in Aluminum, ZY Zhao and JX Liu and A Siddiq, NANOMATERIALS, 12, 1239 (2022). (DOI: 10.3390/nano12071239) (abstract)

Quantitative Strain and Topography Mapping of 2D Materials Using Nanobeam Electron Diffraction, J Sickel and M Asbach and C Gammer and R Bratschitsch and H Kohl, MICROSCOPY AND MICROANALYSIS, 28, 701-715 (2022). (DOI: 10.1017/S1431927622000502) (abstract)

Near-Interface Defects in Graphene/H-BN In-Plane Heterostructures: Insights into the Interfacial Thermal Transport, NN Zhang and BM Zhou and DB Li and DF Qi and YL Wu and HY Zheng and B Yang, NANOMATERIALS, 12, 1044 (2022). (DOI: 10.3390/nano12071044) (abstract)

Computational diffraction reveals long-range strains, distortions and disorder in molecular dynamics simulations of irradiated single crystals, A Boulle and A Chartier and A Debelle and X Jin and JP Crocombette, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 55, 296-309 (2022). (DOI: 10.1107/S1600576722001406) (abstract)

Molecular dynamics investigation of a one-component model for the stacking motif in complex alloy structures, JW Yeh and K Tomita and Y Imanari and M Uchida, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 55, 284-288 (2022). (DOI: 10.1107/S1600576722001145) (abstract)

Comparing Microscopic and Macroscopic Dynamics in a Paradigmatic Model of Glass-Forming Molecular Liquid, G Porpora and F Rusciano and R Pastore and F Greco, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 23, 3556 (2022). (DOI: 10.3390/ijms23073556) (abstract)

Molecular Simulation Study and Analytical Model for Oil-Water Two-Phase Fluid Transport in Shale Inorganic Nanopores, W Zhang and QH Feng and S Wang and XM Zhang and JY Zhang and XP Cao, ENERGIES, 15, 2521 (2022). (DOI: 10.3390/en15072521) (abstract)

Spherical indentation test for quasi-non-destructive characterisation of asphalt concrete, H Fadil and D Jelagin and MN Partl, MATERIALS AND STRUCTURES, 55, 102 (2022). (DOI: 10.1617/s11527-022-01945-5) (abstract)

Ultrafast rectifying counter-directional transport of proton and metal ions in metal-organic framework-based nanochannels, J Lu and HY Xu and H Yu and XY Hu and J Xia and YL Zhu and FC Wang and HA Wu and L Jiang and HT Wang, SCIENCE ADVANCES, 8, eabl5070 (2022). (DOI: 10.1126/sciadv.abl5070) (abstract)

Quantifying the Effects of Bed Roughness on Transit Time Distributions via Direct Numerical Simulations of Turbulent Hyporheic Exchange, GC Shen and JL Yuan and MS Phanikumar, WATER RESOURCES RESEARCH, 58, e2021WR030503 (2022). (DOI: 10.1029/2021WR030503) (abstract)

Stable Two-dimensional Nanoconfined Ionic Liquids with Highly Efficient Ionic Conductivity, MY Dong and KY Zhang and XY Wan and SL Wang and SK Fan and ZZ Ye and YQ Wang and YG Yan and XS Peng, SMALL, 18, 2108026 (2022). (DOI: 10.1002/smll.202108026) (abstract)

A Computational Procedure for Atomistic Modelling of Polyphosphazenes towards Better Capturing Molecular-Level Structuring and Thermo- Mechanical Properties, K Chen and B Demir, POLYMERS, 14, 1451 (2022). (DOI: 10.3390/polym14071451) (abstract)

Phase Transformation in TiNi Nano-Wafers for Nanomechanical Devices with Shape Memory Effect, A Kartsev and PV Lega and AP Orlov and AI Pavlov and S von Gratowski and VV Koledov and AS Ilin, NANOMATERIALS, 12, 1107 (2022). (DOI: 10.3390/nano12071107) (abstract)

Relaxation Dynamics in the Energy Landscape of Glass-Forming Liquids, Y Nishikawa and M Ozawa and A Ikeda and P Chaudhuri and L Berthier, PHYSICAL REVIEW X, 12, 021001 (2022). (DOI: 10.1103/PhysRevX.12.021001) (abstract)

Charge-induced proton penetration across two-dimensional clay materials, L Shi and YS Gao and ZX Ying and A Xu and YH Cheng, NANOSCALE, 14, 6518-6525 (2022). (DOI: 10.1039/d2nr00262k) (abstract)

Implementation of residue-level coarse-grained models in GENESIS for large-scale molecular dynamics simulations, C Tan and JW Jung and C Kobayashi and DU La Torre and S Takada and Y Sugita, PLOS COMPUTATIONAL BIOLOGY, 18, e1009578 (2022). (DOI: 10.1371/journal.pcbi.1009578) (abstract)

Imidazolium-Type Anion Exchange Membranes for Improved Organic Acid Transport and Permselectivity in Electrodialysis, ML Jordan and T Kulkarni and DI Senadheera and R Kumar and YJ Lin and CG Arges, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 169, 043511 (2022). (DOI: 10.1149/1945-7111/ac6448) (abstract)

Effect of Temperature and Strain Rate Variation on Tensile Properties of a Defective Nanocrystalline Copper-Tantalum Alloy, MK Gupta and RP Mahapatra and V Panwar, JOURNAL OF SCIENTIFIC & INDUSTRIAL RESEARCH, 81, 358-366 (2022). (abstract)

A Framework for Comparing Multi-Objective Optimization Approaches for a Stormwater Drainage Pumping System to Reduce Energy Consumption and Maintenance Costs, MM Wang and S Zheng and C Sweetapple, WATER, 14, 1248 (2022). (DOI: 10.3390/w14081248) (abstract)

Formation of cellular close-ended tunneling nanotubes through mechanical deformation, M Chang and OC Lee and G Bu and J Oh and NO Yunn and SH Ryu and HB Kwon and AB Kolomeisky and SH Shim and J Doh and JH Jeon and JB Lee, SCIENCE ADVANCES, 8, eabj3995 (2022). (DOI: 10.1126/sciadv.abj3995) (abstract)

Molecular Dynamics Simulation and Cryo-Electron Microscopy Investigation of AOT Surfactant Structure at the Hydrated Mica Surface, DM Long and JA Greathouse and GP Xu and KL Jungjohann, MINERALS, 12, 479 (2022). (DOI: 10.3390/min12040479) (abstract)

Atomistic Insights into the Competition between Damage and Dynamic Recrystallization Stimulated by the Precipitate Mg17Al12 in Magnesium Alloys, Y Tang and C Xie and JB Chen and XF Wang, METALS, 12, 633 (2022). (DOI: 10.3390/met12040633) (abstract)

Cluster Hardening Effects on Twinning in Mg-Zn-Ca Alloys, RX Liu and J Wang and LY Wang and XQ Zeng and ZH Jin, METALS, 12, 693 (2022). (DOI: 10.3390/met12040693) (abstract)

Molecular Dynamics Study of Phosphorus Migration in Sigma 3(111) and Sigma 5(0-13) Grain Boundaries of alpha-Iron, K Ebihara and T Suzudo, METALS, 12, 662 (2022). (DOI: 10.3390/met12040662) (abstract)

Study on Phonon Localization in Silicon Film by Molecular Dynamics, J Zhang and HC Zhang and Q Wang and WB Sun and D Zhang, COATINGS, 12, 422 (2022). (DOI: 10.3390/coatings12040422) (abstract)

Comparison of Vibration-Assisted Scratch Characteristics of SiC Polytypes (3C-, 4H-and 6H-SiC), WQ Lin and ZW Hu and Y Chen and YQ Zhang and YQ Yu and XP Xu and J Zhang, MICROMACHINES, 13, 640 (2022). (DOI: 10.3390/mi13040640) (abstract)

The Dislocation- and Cracking-Mediated Deformation of Single Asperity GaAs during Plowing Using Molecular Dynamics Simulation, BZ Li and JY Li and WG Fan and T Xuan and JH Xu, MICROMACHINES, 13, 502 (2022). (DOI: 10.3390/mi13040502) (abstract)

The Contribution of Various Plasticity Mechanisms to the Deformation Behavior of Gradient Nanograined FeNi Alloy, AV Korchuganov and KP Zolnikov and DS Kryzhevich, METALS, 12, 573 (2022). (DOI: 10.3390/met12040573) (abstract)

Optimization of Monolayer MoS2 with Prescribed Mechanical Properties, W Kus and MJ Akhter and T Burczynski, MATERIALS, 15, 2812 (2022). (DOI: 10.3390/ma15082812) (abstract)

Grain boundary segregation induced strong UHTCs at elevated temperatures: A universal mechanism from conventional UHTCs to high entropy UHTCs, FZ Dai and B Wen and YJ Sun and YX Ren and HM Xiang and YC Zhou, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 123, 26-33 (2022). (DOI: 10.1016/j.jmst.2021.12.074) (abstract)

The study of polydimethylsiloxane nanocone distortion in the demolding process using molecular dynamics method, AHA Manap and L Shamsuddin and K Mohamed, AIP ADVANCES, 12, 045011 (2022). (DOI: 10.1063/5.0078072) (abstract)

Reactive molecular dynamics simulations of thermal and shear-driven oligomerization, FH Bhuiyan and SH Kim and A Martini, APPLIED SURFACE SCIENCE, 591, 153209 (2022). (DOI: 10.1016/j.apsusc.2022.153209) (abstract)

Effects of grain size and protrusion height on the surface integrity generation in the nanogrinding of 6H-SiC, ZH Wu and LC Zhang and SY Yang and CH Wu, TRIBOLOGY INTERNATIONAL, 171, 107563 (2022). (DOI: 10.1016/j.triboint.2022.107563) (abstract)

Modeling swelling effects during coffee extraction with smoothed particle hydrodynamics, CJ Mo and L Navarini and FS Liverani and M Ellero, PHYSICS OF FLUIDS, 34, 043104 (2022). (DOI: 10.1063/5.0086897) (abstract)

Study of Hypervelocity Impingement for Cu Nanoparticles on CuCr Alloy Target Electrodes in Initiating Vacuum Breakdown, YY Zhang and H Yu and FP Deng and XJ Qian and CL Lang, IEEE TRANSACTIONS ON DIELECTRICS AND ELECTRICAL INSULATION, 29, 559-566 (2022). (DOI: 10.1109/TDEI.2022.3163787) (abstract)

Atomistic Modeling of the Structural and Dynamic Properties of Aqueous NaCl and Na2SO4 Solutions in the Interlayer Space of Ettringite, EV Tararushkin and VV Pisarev and AG Kalinichev, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 96, 818-823 (2022). (DOI: 10.1134/S0036024422040318) (abstract)

Atomistic Computer Modeling of Hydrocalumite As an Adsorbent for Radioactive Anions from Aqueous Solutions, AA Glushak and EV Tararushkin and AG Kalinichev, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 96, 748-750 (2022). (DOI: 10.1134/S0036024422040094) (abstract)

Chemical reaction of Ni/Al interface associated with perturbation growth under shock compression, YF Xie and JL Shao and R Liu and PW Chen, PHYSICS OF FLUIDS, 34, 044111 (2022). (DOI: 10.1063/5.0089368) (abstract)

Direct simulation of blood flow with heterogeneous cell suspensions in a patient-specific capillary network, K Ostalowski and JF Tan, PHYSICS OF FLUIDS, 34, 041912 (2022). (DOI: 10.1063/5.0088342) (abstract)

Enhanced electroactive beta-phase formation in electrospun poly (vinylidene fluoride-co-hexafluoropropylene) nanowires with gold nanoparticles, X Zhou and T Suo, ACTA MECHANICA SINICA, 38, 122015 (2022). (DOI: 10.1007/s10409-022-09036-x) (abstract)

On the snap-through time of a nanoscale elastic strip, ZY Zhao and JX Liu and AK Soh and C Tang, ACTA MECHANICA SINICA, 38, 121219 (2022). (DOI: 10.1007/s10409-022-09010-x) (abstract)

Molecular Dynamics Simulation of Compression of Nanocrystalline Magnesium Under Different Conditions, QH Yang and C Xue and ZB Chu and YG Li and LF Ma, RARE METAL MATERIALS AND ENGINEERING, 51, 1293-1303 (2022). (abstract)

Impacts of inorganic salts ions on the polar components desorption efficiency from tight sandstone: A molecular dynamics simulation and QCM-D study, S Wang and J Wang and HQ Liu and HQ Zhang and FN Liu and RO Erik, PETROLEUM SCIENCE, 19, 900-915 (2022). (DOI: 10.1016/j.petsci.2021.10.030) (abstract)

Coarse-Grained Modeling and Mechanical Behaviors of Actin-Spectrin- Microtubule Complex in Axonal Cytoskeleton, YZ Wang and X Wei and B Gong and Y Lin and J Qian, INTERNATIONAL JOURNAL OF APPLIED MECHANICS, 14, 2250022 (2022). (DOI: 10.1142/S1758825122500223) (abstract)

Molecular Modeling is an Enabling Approach to Complement and Enhance Channelopathy Research, MT Zimmermann, COMPREHENSIVE PHYSIOLOGY, 12, 3141-3166 (2022). (DOI: 10.1002/cphy.c190047) (abstract)

Generative design, manufacturing, and molecular modeling of 3D architected materials based on natural language input, YC Hsu and ZZ Yang and MJ Buehler, APL MATERIALS, 10, 041107 (2022). (DOI: 10.1063/5.0082338) (abstract)

Material removal mechanism and deformation characteristics of GaN surface at the nanoscale, VT Nguyen and TH Fang, MICRO AND NANOSTRUCTURES, 164, 107159 (2022). (DOI: 10.1016/j.spmi.2022.107159) (abstract)

Granular mixtures discharging through a silo with lateral orifice, VKR Anyam and KA Reddy, PHYSICS OF FLUIDS, 34, 043319 (2022). (DOI: 10.1063/5.0086936) (abstract)

Heterogeneous relational message passing networks for molecular dynamics simulations, Z Wang and C Wang and SB Zhao and Y Xu and SG Hao and CY Hsieh and BL Gu and WH Duan, NPJ COMPUTATIONAL MATERIALS, 8, 53 (2022). (DOI: 10.1038/s41524-022-00739-1) (abstract)

Double helical pi-aggregate nanoarchitectonics for amplified circularly polarized luminescence, Y Wang and DA Niu and GH Ouyang and MH Liu, NATURE COMMUNICATIONS, 13, 1710 (2022). (DOI: 10.1038/s41467-022-29396-0) (abstract)

The fate of bulk nanobubbles under gas dissolution, HG Zhang and S Chen and ZJ Guo and XR Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 9685-9694 (2022). (DOI: 10.1039/d2cp00283c) (abstract)

Mixed metal node effect in zeolitic imidazolate frameworks, RSK Madsen and M Stepniewska and YJ Yang and A Qiao and WMW Winters and C Zhou and J Konig and JC Mauro and YZ Yue, RSC ADVANCES, 12, 10815-10824 (2022). (DOI: 10.1039/d2ra00744d) (abstract)

Many-Body Neural Network-Based Force Field for Structure-Based Coarse- Graining of Water, A Moradzadeh and NR Aluru, JOURNAL OF PHYSICAL CHEMISTRY A, 126, 2031-2041 (2022). (DOI: 10.1021/acs.jpca.1c09786) (abstract)

Collective Variables for Free Energy Surface Tailoring: Understanding and Modifying Functionality in Systems Dominated by Rare Events, D Mendels and JJ de Pablo, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13, 2830-2837 (2022). (DOI: 10.1021/acs.jpclett.2c00317) (abstract)

Defect-Engineered Thermal Transport in Wrinkled Graphene: A Comprehensive Molecular Dynamics Study, HS Qin and Y Chen and YF Wu and MQ Li and YL Liu and QX Pei, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 5759-5766 (2022). (DOI: 10.1021/acs.jpcc.2c00324) (abstract)

Unveiling the Bonding Nature of C-3 Intermediates in the CO2 Reduction Reaction through the Oxygen-Deficient Cu2O(110) Surface-A DFT Study, CC Chang and MS Ku and WH Lien and SF Hung, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 5502-5512 (2022). (DOI: 10.1021/acs.jpcc.1c08989) (abstract)

Molecular Dynamics Study of Optically Controlled Phase Change Materials, Y Wang and SM Wang and J Shi and ZQ Chen and LS Sheng and TT Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 5443-5456 (2022). (DOI: 10.1021/acs.jpcc.1c10726) (abstract)

Atomistic simulation on the generation of defects in Cu/SiC composites during cooling, YN Xiong and WY Hu and Y Shu and X Luo and ZB Zhang and JZ He and CC Yin and KH Zheng, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 123, 1-12 (2022). (DOI: 10.1016/j.jmst.2021.10.058) (abstract)

Nano-projectiles impact on graphene/SiC laminates, H Tian and B Zhang, APPLIED SURFACE SCIENCE, 591, 153113 (2022). (DOI: 10.1016/j.apsusc.2022.153113) (abstract)

Probing grain boundary dependence of damage evolution under shock loading in a variety of FCC metals, S Chandra and MK Samal and VM Chavan, PHYSICS LETTERS A, 436, 128091 (2022). (DOI: 10.1016/j.physleta.2022.128091) (abstract)

Nitrogen incorporation in graphene nanowalls via plasma processes: Experiments and simulations, A Jagodar and J Berndt and T Strunskus and T Lecas and E Kovacevic and P Brault and E von Wahl, APPLIED SURFACE SCIENCE, 591, 153165 (2022). (DOI: 10.1016/j.apsusc.2022.153165) (abstract)

Invariant surface elastic properties in FCC metals and their correlation to bulk properties revealed by machine learning methods, XL Chen and R Dingreville and T Richeton and S Berbenni, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 163, 104852 (2022). (DOI: 10.1016/j.jmps.2022.104852) (abstract)

Molecular modeling of chemical admixtures; opportunities and challenges, AK Mohamed and SA Weckwerth and RK Mishra and H Heinz and RJ Flatt, CEMENT AND CONCRETE RESEARCH, 156, 106783 (2022). (DOI: 10.1016/j.cemconres.2022.106783) (abstract)

Surface reconstruction of oxidized platinum nanoparticles using classical molecular dynamics simulations, R Slapikas and I Dabo and SB Sinnott, COMPUTATIONAL MATERIALS SCIENCE, 209, 111364 (2022). (DOI: 10.1016/j.commatsci.2022.111364) (abstract)

Development of a force field for modeling lithium borosilicate glasses, S Urata and T Miyajima and N Kayaba and L Deng and JC Du, INTERNATIONAL JOURNAL OF APPLIED GLASS SCIENCE, 13, 444-456 (2022). (DOI: 10.1111/ijag.16570) (abstract)

Indentation of graphene nano-bubbles, F Faraji and M Neek-Amal and EC Neyts and FM Peeters, NANOSCALE, 14, 5876-5883 (2022). (DOI: 10.1039/d2nr01207c) (abstract)

Reentrant transitions in a mixture of small and big particles interacting via soft repulsive potential, I Azizi and AY Grosberg and Y Rabin, PHYSICAL REVIEW E, 105, L032604 (2022). (DOI: 10.1103/PhysRevE.105.L032604) (abstract)

Critical peeling of tethered nanoribbons, A Silva and E Tosatti and A Vanossi, NANOSCALE, 14, 6384-6391 (2022). (DOI: 10.1039/d2nr00214k) (abstract)

Stochastic core-shell (SCS) approximation for accelerated atomistic modeling of irradiation-induced damage in materials, E Torres and C Maxwell and TP Kaloni, COMPUTATIONAL MATERIALS SCIENCE, 209, 111337 (2022). (DOI: 10.1016/j.commatsci.2022.111337) (abstract)

The investigation of surface corrosion of Fe3C in H2SO4 solution and the role of thiophene as an inhibitor by ReaxFF molecular dynamics, N Farzi and MH Hydarifar and ME Izadi, MATERIALS CHEMISTRY AND PHYSICS, 283, 125984 (2022). (DOI: 10.1016/j.matchemphys.2022.125984) (abstract)

Element segregation and thermal stability of Ni-Rh nanoparticles, YS Xu and G Wang and P Qian and YJ Su, JOURNAL OF SOLID STATE CHEMISTRY, 311, 123096 (2022). (DOI: 10.1016/j.jssc.2022.123096) (abstract)

Investigation of the thermal properties of Cu-Ag core-shell nanowires using molecular dynamics simulation, J Sarkar and S Ganguly, PHYSICA B-CONDENSED MATTER, 636, 413876 (2022). (DOI: 10.1016/j.physb.2022.413876) (abstract)

Rational design of electrolytes operating at low temperatures: Does the co-solvent with a lower melting point correspond to better performance?, XH Deng and S Zhang and C Chen and QH Lan and GZ Yang and TT Feng and HP Zhou and HY Wang and ZQ Xu and MQ Wu, ELECTROCHIMICA ACTA, 415, 140268 (2022). (DOI: 10.1016/j.electacta.2022.140268) (abstract)

Accurate tight-binding model for twisted bilayer graphene describes topological flat bands without geometric relaxation, S Pathak and T Rakib and R Hou and A Nevidomskyy and E Ertekin and HT Johnson and LK Wagner, PHYSICAL REVIEW B, 105, 115141 (2022). (DOI: 10.1103/PhysRevB.105.115141) (abstract)

Study of interfacial properties of water plus methane plus oil three- phase systems by a simple molecular simulation protocol, YF Yang and MFAC Ruslan and SY Sun, JOURNAL OF MOLECULAR LIQUIDS, 356, 118951 (2022). (DOI: 10.1016/j.molliq.2022.118951) (abstract)

Investigation on the local structure and properties of molten Li2CO3-K2CO3 binary salts by machine learning potentials, TX Feng and B Yang and GM Lu, JOURNAL OF MOLECULAR LIQUIDS, 356, 118979 (2022). (DOI: 10.1016/j.molliq.2022.118979) (abstract)

Molecular dynamics simulation of nano-crack formation in asphalt binder with different SARA fractions, W Sun and H Wang, MOLECULAR SIMULATION, 48, 789-800 (2022). (DOI: 10.1080/08927022.2022.2055011) (abstract)

A Molecular Analysis of Critical Factors for Interface and Size Effects on Heat Conduction in Nanoconfined Water Film, L Jin and LP Zhou and XZ Du, JOURNAL OF THERMAL SCIENCE, 31, 1155-1166 (2022). (DOI: 10.1007/s11630-022-1600-2) (abstract)

Analysis of Stiction in Nanoelectromechanical Systems Using Molecular Dynamics Simulations and Continuum Theory, RC Batra and A Sircar, JOURNAL OF ELASTICITY, 151, 143-157 (2022). (DOI: 10.1007/s10659-022-09887-3) (abstract)

Atomic insights into combustion mechanism of nano-aluminum hydride, Y Zhao and DX Ma and Z Mei and FQ Zhao and SY Xu and XH Ju, INTERNATIONAL JOURNAL OF ENERGY RESEARCH, 46, 11079-11091 (2022). (DOI: 10.1002/er.7910) (abstract)

Polymer physics reveals a combinatorial code linking 3D chromatin architecture to 1D chromatin states, A Esposito and S Bianco and AM Chiariello and A Abraham and L Fiorillo and M Conte and R Campanile and M Nicodemi, CELL REPORTS, 38, 110601 (2022). (DOI: 10.1016/j.celrep.2022.110601) (abstract)

Insights on low cycle fatigue crack formation and propagation mechanism: A microstructurally-sensitive modeling, K Song and KM Wang and LB Zhang and L Zhao and LY Xu and YD Han and KD Hao, INTERNATIONAL JOURNAL OF PLASTICITY, 154, 103295 (2022). (DOI: 10.1016/j.ijplas.2022.103295) (abstract)

Study of deformation mechanism of structural anisotropy in 4H-SiC film by nanoindentation, LH Xue and G Feng and G Wu and F Dong and K Liang and R Li and SZ Wang and S Liu, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 146, 106671 (2022). (DOI: 10.1016/j.mssp.2022.106671) (abstract)

Interface mechanics of 2D materials on metal substrates, M Surana and T Ahmed and NC Admal, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 163 (2022). (DOI: 10.1016/j.jmps.2022.104831) (abstract)

The nucleation mechanism of martensite and its interaction with dislocation dipoles in dual-phase high-entropy alloys, P Wang and ZC Song and YC Lin and QQ Li and HT Wang, JOURNAL OF ALLOYS AND COMPOUNDS, 909, 164685 (2022). (DOI: 10.1016/j.jallcom.2022.164685) (abstract)

Molecular Investigation of the Actuation of Electrowetted Nanodroplets, S Pathak and M Chakraborty and S DasGupta, LANGMUIR, 38, 3656-3665 (2022). (DOI: 10.1021/acs.langmuir.1c03037) (abstract)

Interfacial Assembly of Anisotropic Core-Shell and Hollow Microgels, AC Nickel and AA Rudov and II Potemkin and JJ Crassous and W Richtering, LANGMUIR, 38, 4351-4363 (2022). (DOI: 10.1021/acs.langmuir.2c00093) (abstract)

Synthesis, experimental testing and multi-scale modelling of graphene foam/epoxy composite, S Khosravani and MH Sadr and E Carrera and A Pagani, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES (2022). (DOI: 10.1080/15376494.2022.2055242) (abstract)

Tritium segregation to vacancy-type basal dislocation loops in a-Zr from molecular dynamics simulations, R Skelton and C Nowak and XW Zhou and RA Karnesky, JOURNAL OF APPLIED PHYSICS, 131, 125103 (2022). (DOI: 10.1063/5.0078048) (abstract)

New design concept for stable alpha-silicon nitride based on the initial oxidation evolution at the atomic and molecular levels, CY Guo and EH Wang and Z Fang and YP Zheng and T Yang and ZJ He and XM Hou, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 122, 156-164 (2022). (DOI: 10.1016/j.jmst.2022.01.016) (abstract)

DLPGEN: Preparing Molecular Dynamics Simulations with Support for Polarizable Force Fields, CES Bernardes, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 62, 1471-1478 (2022). (DOI: 10.1021/acs.jcim.1c01431) (abstract)

Compression-torsion coupling behaviours in double-helix nanofibers assembled from negatively curved nanographenes, J Zhang, COMPUTATIONAL MATERIALS SCIENCE, 209, 111367 (2022). (DOI: 10.1016/j.commatsci.2022.111367) (abstract)

An atomistic simulation study of rapid solidification kinetics and crystal defects in dilute Al-Cu alloys, M Haapalehto and T Pinomaa and L Wang and A Laukkanen, COMPUTATIONAL MATERIALS SCIENCE, 209, 111356 (2022). (DOI: 10.1016/j.commatsci.2022.111356) (abstract)

Numerical investigation of effects of particle properties on nucleation process in a sulfuric acid-water vapor mixture: Homogeneous versus heterogeneous, XH Wu and ZZ Tang and SH Lyu and Q Song and YY Duan and Z Yang, CHEMICAL PHYSICS LETTERS, 797, 139582 (2022). (DOI: 10.1016/j.cplett.2022.139582) (abstract)

Shear banding instability in multicomponent metallic glasses: Interplay of composition and short-range order, K Karimi and A Esfandiarpour and R Alvarez-Donado and MJ Alava and S Papanikolaou, PHYSICAL REVIEW B, 105, 094117 (2022). (DOI: 10.1103/PhysRevB.105.094117) (abstract)

Distance-dependent resonance energy transfer in alkyl-terminated Si nanocrystal solids, ZH Li and ZL Robinson and P Elvati and A Violi and UR Kortshagen, JOURNAL OF CHEMICAL PHYSICS, 156, 124705 (2022). (DOI: 10.1063/5.0079571) (abstract)

On the determination of Lennard-Jones parameters for polyatomic molecules, HR Mo and XQ You and KH Luo and SH Robertson, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 10147-10159 (2022). (DOI: 10.1039/d2cp00065b) (abstract)

Post irradiated microstructure and mechanical properties of pure V, N Gayathri and P Mukherjee and S Mandal and A Sarkar and U Saha and S Dey and A Dutta and TK Roy and S Neogy, JOURNAL OF NUCLEAR MATERIALS, 564, 153648 (2022). (DOI: 10.1016/j.jnucmat.2022.153648) (abstract)

Deformation mechanisms of Al thin films: In-situ TEM and molecular dynamics study, L Bajtosova and B Krivska and R Kralik and J Vesely and J Hanus and P Harcuba and J Fikar and A Yadav and M Cieslar, SCRIPTA MATERIALIA, 215, 114688 (2022). (DOI: 10.1016/j.scriptamat.2022.114688) (abstract)

Preparation and properties of a novel poly(lactic-acid)-based thermoplastic vulcanizate from both experiments and simulations, X Li and HL Kang and QL Luo and JX Shen, RSC ADVANCES, 12, 9534-9542 (2022). (DOI: 10.1039/d2ra00286h) (abstract)

Molecular dynamics simulations of the initial oxidation process on ferritic Fe-Cr alloy surfaces, YS Zhang and BS Chu and HL Yu and K Li and WH Wang and W Yang, RSC ADVANCES, 12, 9501-9511 (2022). (DOI: 10.1039/d1ra09329k) (abstract)

How atoms of polycrystalline Nb20.6Mo21.7Ta15.6W21.1V21.0 refractory high-entropy alloys rearrange during the melting process, SP Ju and CC Li and HT Shih, SCIENTIFIC REPORTS, 12, 5183 (2022). (DOI: 10.1038/s41598-022-09203-y) (abstract)

Atomistic simulation of the effect of radiation-induced point defects on uniaxial tension behavior of single-crystal alpha-Fe containing low carbon in solution, SM Zamzamian and SAH Feghhi and M Samadfam, EUROPEAN PHYSICAL JOURNAL PLUS, 137, 391 (2022). (DOI: 10.1140/epjp/s13360-022-02608-8) (abstract)

Self-assembly of nanocrystals into strongly electronically coupled all- inorganic supercrystals, I Coropceanu and EM Janke and J Portner and D Haubold and TD Nguyen and A Das and CPN Tanner and JK Utterback and SW Teitelbaum and MH Hudson and NA Sarma and AM Hinkle and CJ Tassone and A Eychmuller and DT Limmer and MO de la Cruz and NS Ginsberg and DV Talapin, SCIENCE, 375, 1422-+ (2022). (DOI: 10.1126/science.abm6753) (abstract)

Simultaneous Detection of Mixed-Gas Components by Ionic-Gel Sensors with Multiple Electrodes, T Tanaka and Y Hamanaka and T Kato and K Uchida, ACS SENSORS, 7, 716-721 (2022). (DOI: 10.1021/acssensors.1c02721) (abstract)

Sliding dynamics of ring on a fixed rod-like block copolymer in rotaxane: Molecular dynamics simulations vs Lifson-Jackson formula, K Li and JX Wu and FC Guo and YX Wang and D Zhang and LX Zhang, POLYMER, 246, 124773 (2022). (DOI: 10.1016/j.polymer.2022.124773) (abstract)

Molecular dynamics study of fracture and plastic deformation of Cu/Cu64Zr36 crystalline/amorphous composites with a pre-existing void, WP Wu and ZF Peng and D Sopu and J Eckert, JOURNAL OF NON-CRYSTALLINE SOLIDS, 586, 121556 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121556) (abstract)

Dual-Force Zone Nonequilibrium Molecular Dynamics Simulations on Nanoporous Metal-Organic Framework Membranes for Separation of H-2/CH4 Mixtures, FX Wang and AT Sose and SK Singh and SA Deshmukh, ACS APPLIED NANO MATERIALS, 5, 4048-4061 (2022). (DOI: 10.1021/acsanm.2c00024) (abstract)

Entropy driving highly selective CO2 separation in nanoconfined ionic liquids, CL Wang and YL Wang and J Liu and M Wang and ZD Gan and HY He, CHEMICAL ENGINEERING JOURNAL, 440, 135918 (2022). (DOI: 10.1016/j.cej.2022.135918) (abstract)

Effect of Grain Structure on the Failure Mechanism of Cu/Cu3Sn Investigated Via Molecular Dynamic Simulations, JC Zhang and ZT Jiang and YX Zhang, FRONTIERS IN MATERIALS, 9, 860708 (2022). (DOI: 10.3389/fmats.2022.860708) (abstract)

The role of diffusion in the nucleation of calcium carbonate, XY Dou and HY Huang and YS Han, CHINESE JOURNAL OF CHEMICAL ENGINEERING, 43, 275-281 (2022). (DOI: 10.1016/j.cjche.2021.03.039) (abstract)

Improving fatigue performance of metallic glasses with crystalline metal coating revealed by atomistic simulations, L Zhao and D Ouyang and YL Wang and KC Chan, JOURNAL OF NON-CRYSTALLINE SOLIDS, 586, 121559 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121559) (abstract)

Crystallization insights revealed by simulation solidification study of Fe63Ni33Co4 alloy melt at subcritical cooling rate, YX Luo and Z Tian and Q Zheng and L Hu and KJ Dong, JOURNAL OF NON-CRYSTALLINE SOLIDS, 586, 121557 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121557) (abstract)

Nanotwin assisted reversible formation of low angle grain boundary upon reciprocating shear load, S Li and NJ Chen and A Rohatgi and YL Li and CA Powell and S Mathaudhu and A Devaraj and SY Hu and CM Wang, ACTA MATERIALIA, 230, 117850 (2022). (DOI: 10.1016/j.actamat.2022.117850) (abstract)

Surface wettability effect on heat transfer across solid-water interfaces, BH Xi and T Zhao and QW Gao and ZX Wei and SL Zhao, CHEMICAL ENGINEERING SCIENCE, 254, 117618 (2022). (DOI: 10.1016/j.ces.2022.117618) (abstract)

Sr-doped urchin-like NiCo hydroxide and Sr-doped flower-like NiCo hydroxide@O-doped layered porous carbon for high-performance asymmetric supercapacitors with gel electrolyte, MM Wang and KH Han and JH Qi and ZC Teng and JG Zhang, JOURNAL OF CLEANER PRODUCTION, 349, 131161 (2022). (DOI: 10.1016/j.jclepro.2022.131161) (abstract)

Nanoindentation in alumina coated Al: Molecular dynamics simulations and experiments, HT Luu and S Raumel and F Dencker and M Wurz and N Merkert, SURFACE & COATINGS TECHNOLOGY, 437, 128342 (2022). (DOI: 10.1016/j.surfcoat.2022.128342) (abstract)

A review of atomic layer deposition modelling and simulation methodologies: Density functional theory and molecular dynamics, D Sibanda and ST Oyinbo and TC Jen, NANOTECHNOLOGY REVIEWS, 11, 1332-1363 (2022). (DOI: 10.1515/ntrev-2022-0084) (abstract)

Prediction of the structure and mechanical properties of polycaprolactone-silica nanocomposites and the interphase region by molecular dynamics simulations: the effect of PEGylation, CS Ezquerro and JMG Aznar and M Laspalas, SOFT MATTER, 18, 2800-2813 (2022). (DOI: 10.1039/d1sm01794b) (abstract)

Molecular dynamics simulation of carbon nanotubes diffusion in water, A Belkin and V Rudyak and S Krasnolutskii, MOLECULAR SIMULATION, 48, 752-759 (2022). (DOI: 10.1080/08927022.2022.2053119) (abstract)

Reverse Transformation in 110-Oriented Face-Centered-Cubic Single Crystals Studied by Atomic Simulations, HF Zhang and HL Yan and F Fang and N Jia, ACTA METALLURGICA SINICA-ENGLISH LETTERS, 35, 1631-1640 (2022). (DOI: 10.1007/s40195-022-01397-4) (abstract)

Li2CO3/LiF-Rich Heterostructured Solid Electrolyte Interphase with Superior Lithiophilic and Li+-Transferred Characteristics via Adjusting Electrolyte Additives, DX Wu and J He and JD Liu and MG Wu and SA Qi and HP Wang and JD Huang and F Li and DL Tang and JM Ma, ADVANCED ENERGY MATERIALS, 12, 2200337 (2022). (DOI: 10.1002/aenm.202200337) (abstract)

Local surface crystal structure fluctuation on Li, Na and Mg metal anodes, IT Roe and SK Schnell, MOLECULAR PHYSICS, 120 (2022). (DOI: 10.1080/00268976.2022.2053217) (abstract)

Bottom-up coarse-grain modeling of nanoscale shear bands in shocked alpha-RDX, S Izvekov and JP Larentzos and JK Brennan and BM Rice, JOURNAL OF MATERIALS SCIENCE, 57, 10627-10648 (2022). (DOI: 10.1007/s10853-022-07069-z) (abstract)

The structure of a core-softened system in a narrow slit pore, YD Fomin and AB Teslyuk, PHYSICS AND CHEMISTRY OF LIQUIDS, 60, 809-826 (2022). (DOI: 10.1080/00319104.2022.2053973) (abstract)

Unveiling RCOR1 as a rheostat at transcriptionally permissive chromatin, C Rivera and HG Lee and A Lappala and DN Wang and V Noches and M Olivares-Costa and M Sjoberg-Herrera and JT Lee and ME Andres, NATURE COMMUNICATIONS, 13, 1550 (2022). (DOI: 10.1038/s41467-022-29261-0) (abstract)

How sodium chloride extends lifetime of bulk nanobubbles in water, MY Feng and XT Ma and ZY Zhang and KH Luo and C Sun and XF Xu, SOFT MATTER, 18, 2968-2978 (2022). (DOI: 10.1039/d2sm00181k) (abstract)

Nanoindentation of nanoporous tungsten: A molecular dynamics approach, FJ Valencia and R Ortega and RI Gonzalez and EM Bringa and M Kiwi and CJ Ruestes, COMPUTATIONAL MATERIALS SCIENCE, 209, 111336 (2022). (DOI: 10.1016/j.commatsci.2022.111336) (abstract)

Tensile characteristics of boron nanotubes by using reactive molecular dynamics simulations, E Caliskan and M Kirca, COMPUTATIONAL MATERIALS SCIENCE, 209, 111368 (2022). (DOI: 10.1016/j.commatsci.2022.111368) (abstract)

Energetically favorable dislocation/nanobubble bypass mechanism in irradiation conditions, WR Jian and SZ Xu and YQ Su and IJ Beyerlein, ACTA MATERIALIA, 230, 117849 (2022). (DOI: 10.1016/j.actamat.2022.117849) (abstract)

Subnanometer Topological Tuning of the Liquid Intrusion/Extrusion Characteristics of Hydrophobic Micropores, YG Bushuev and Y Grosu and MA Chorazewski and S Meloni, NANO LETTERS, 22, 2164-2169 (2022). (DOI: 10.1021/acs.nanolett.1c02140) (abstract)

Sequential and simultaneous ion transfer into carbon nanopores during charge-discharge cycles in electrical double layer capacitors, H Takamatsu and MS Khan and T Araki and C Urita and K Urita and T Ohba, SUSTAINABLE ENERGY & FUELS, 6, 2001-2009 (2022). (DOI: 10.1039/d1se01975a) (abstract)

Homogeneous Dislocation Nucleation in Molecular Crystal Cyclotetramethylene-Tetranitramine (beta-HMX), ZC Zhang and CR Picu, PROPELLANTS EXPLOSIVES PYROTECHNICS, 47, e202100381 (2022). (DOI: 10.1002/prep.202100381) (abstract)

Machine-Learning a Solution for Reactive Atomistic Simulations of Energetic Materials, RK Lindsey and CH Pham and N Goldman and S Bastea and LE Fried, PROPELLANTS EXPLOSIVES PYROTECHNICS, 47, e202200001 (2022). (DOI: 10.1002/prep.202200001) (abstract)

Molecular dynamics study of anisotropic shock responses in oriented alpha-quartz single crystal, HD Zhang and MK Shukla and S Larson and AM Rajendran and S Jiang, JOURNAL OF MATERIALS SCIENCE, 57, 6688-6705 (2022). (DOI: 10.1007/s10853-022-07076-0) (abstract)

Emergent conformational properties of end-tailored transversely propelling polymers, KR Prathyusha and F Ziebert and R Golestanian, SOFT MATTER, 18, 2928-2935 (2022). (DOI: 10.1039/d2sm00237j) (abstract)

Adsorption of CTAB on Sapphire-cat High pH: Surface and ZetaPotential Measurements Combined with Sum-Frequency andSecond-Harmonic Generation, A Abdelmonem and YC Zhang and B Braunschweig and D Glikman and A Rumpel and W Peukert and T Begovic and XD Liu and J Lutzenkirchen, LANGMUIR, 38, 3380-3391 (2022). (DOI: 10.1021/acs.langmuir.1c03069) (abstract)

Influence of stress correlations on dislocation glide in random alloys, A Rida and E Martinez and D Rodney and PA Geslin, PHYSICAL REVIEW MATERIALS, 6, 033605 (2022). (DOI: 10.1103/PhysRevMaterials.6.033605) (abstract)

Atypical adsorption of polycarboxylate superplasticizers on calcium silicate hydrate surface: Converting interaction by solvent effects, DS Hou and X Ji and P Wang and J Zhang and MH Wang, CONSTRUCTION AND BUILDING MATERIALS, 330, 127160 (2022). (DOI: 10.1016/j.conbuildmat.2022.127160) (abstract)

Ion Transport in the EMITFSI/PVDF System at Different Temperatures: A Molecular Dynamics Simulation, MH Qu and SS Li and J Chen and YQ Xiao and JJ Xiao, ACS OMEGA, 7, 9333-9342 (2022). (DOI: 10.1021/acsomega.1c06160) (abstract)

Spatiotemporal Tracing of the Cellular Internalization Process of Rod- Shaped Nanostructures, YF Wang and QR Zhang and FL Tian and HD Wang and YF Wang and XW Ma and QQ Huang and MJ Cai and YL Ji and XC Wu and YL Gan and Y Yan and KA Dawson and ST Guo and JC Zhang and XH Shi and YP Shan and XJ Liang, ACS NANO, 16, 4059-4071 (2022). (DOI: 10.1021/acsnano.1c09684) (abstract)

Evaporation of Water Nanodroplets on Heated Surfaces: Does Nano Matter?, LR Pestana and T Head-Gordon, ACS NANO, 16, 3563-3572 (2022). (DOI: 10.1021/acsnano.1c10244) (abstract)

Synergistic effect of electric field and temperature on POSS modified natural ester insulating oil: A molecular dynamics study, HC Zuo and FP Wang and ZY Huang and Q Wang and J Li and P Rozga, JOURNAL OF MOLECULAR LIQUIDS, 355, 118923 (2022). (DOI: 10.1016/j.molliq.2022.118923) (abstract)

Adaptive stochastic morphology simulation and mesh generation of high- quality 3D particulate composite microstructures with complex surface texture, JJ Huang and FQ Deng and LF Liu and JQ Ye, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 393, 114811 (2022). (DOI: 10.1016/j.cma.2022.114811) (abstract)

Reaction streams in overall gas-phase chemical reactions, H Rafatijo, REACTION KINETICS MECHANISMS AND CATALYSIS, 135, 1439-1455 (2022). (DOI: 10.1007/s11144-022-02170-5) (abstract)

Breakdown of semiclassical description of thermoelectricity in near- magic angle twisted bilayer graphene, B Ghawri and PS Mahapatra and M Garg and S Mandal and S Bhowmik and A Jayaraman and R Soni and K Watanabe and T Taniguchi and HR Krishnamurthy and M Jain and S Banerjee and U Chandni and A Ghosh, NATURE COMMUNICATIONS, 13, 1522 (2022). (DOI: 10.1038/s41467-022-29198-4) (abstract)

Featurization strategies for polymer sequence or composition design by machine learning, RA Patel and CH Borca and MA Webb, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 7, 661-676 (2022). (DOI: 10.1039/d1me00160d) (abstract)

Jarzynski equality on work and free energy: Crystal indentation as a case study, J Varillas and G Ciccotti and J Alcala and L Rondoni, JOURNAL OF CHEMICAL PHYSICS, 156, 114118 (2022). (DOI: 10.1063/5.0071001) (abstract)

Elucidating size effects on the yield strength of single-crystal Cu via the Richtmyer-Meshkov instability, JA Stewart and JD Olles and MA Wood, JOURNAL OF APPLIED PHYSICS, 131, 114901 (2022). (DOI: 10.1063/5.0082495) (abstract)

Crack-path bifurcation, arrest, and renucleation in porous 3C-SiC, F Elahi and ZM Hossein, JOURNAL OF APPLIED PHYSICS, 131, 115105 (2022). (DOI: 10.1063/5.0079588) (abstract)

Temperature dependence of aging dynamics in highly non-equilibrium model polymer glasses, TD Jaeger and DS Simmons, JOURNAL OF CHEMICAL PHYSICS, 156, 114504 (2022). (DOI: 10.1063/5.0080717) (abstract)

Origins of plastic shock waves in single-crystal Cu, YF Xu and SC Hu and Y Cai and SN Luo, JOURNAL OF APPLIED PHYSICS, 131, 115901 (2022). (DOI: 10.1063/5.0080757) (abstract)

REANN: A PyTorch-based end-to-end multi-functional deep neural network package for molecular, reactive, and periodic systems, YL Zhang and JF Xia and B Jiang, JOURNAL OF CHEMICAL PHYSICS, 156, 114801 (2022). (DOI: 10.1063/5.0080766) (abstract)

How to produce confidence intervals instead of confidence tricks: Representative sampling for molecular simulations of fluid self- diffusion under nanoscale confinement, YH Li and GJ Wang, JOURNAL OF CHEMICAL PHYSICS, 156, 114113 (2022). (DOI: 10.1063/5.0081707) (abstract)

Modeling environment-dependent atomic-level properties in complex- concentrated alloys, MS Farnell and ZD McClure and S Tripathi and A Strachan, JOURNAL OF CHEMICAL PHYSICS, 156, 114102 (2022). (DOI: 10.1063/5.0076584) (abstract)

Dopant effect on Li+ ion transport in NASICON-type solid electrolyte: Insights from molecular dynamics simulations and experiments, B Akkinepally and IN Reddy and TJ Ko and K Yoo and J Shim, CERAMICS INTERNATIONAL, 48, 12142-12151 (2022). (DOI: 10.1016/j.ceramint.2022.01.075) (abstract)

Mechanism of stress- and thermal-induced fct -> hcp -> fcc crystal structure change in a TiAl-based alloy compressed at elevated temperature, DS Wen and BB Kong and SR Wang and LH Liu and Q Song and ZQ Yin, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 840, 143011 (2022). (DOI: 10.1016/j.msea.2022.143011) (abstract)

Indenter radius effect on mechanical response of a-(11-20), c-(0001), and m-(-1100) plane GaN single crystals in nanoindentation: A molecular dynamics study, R Li and G Wu and K Liang and SZ Wang and LH Xue and YM Sun and F Dong and H Li and S Liu, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 145, 106648 (2022). (DOI: 10.1016/j.mssp.2022.106648) (abstract)

Temperature and pressure effect on tensile behavior of ice-Ih under low strain rate: A molecular dynamics study, PC Wei and DY Zhuang and YY Zheng and A Zaoui and W Ma, JOURNAL OF MOLECULAR LIQUIDS, 355, 118945 (2022). (DOI: 10.1016/j.molliq.2022.118945) (abstract)

Characteristic mechanism for fast H(- )conduction in LaH2.5O0.25, A Iskandarov and T Tada and S Iimura and H Hosono, ACTA MATERIALIA, 230, 117825 (2022). (DOI: 10.1016/j.actamat.2022.117825) (abstract)

Enhancing the foaming effects and mechanical strength of foam glasses sintered at low temperatures, CX Zhai and Y Zhong and J Zhang and MC Wang and Y Yu and YM Zhu, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 165, 110698 (2022). (DOI: 10.1016/j.jpcs.2022.110698) (abstract)

An atomistic-continuum multiscale analysis for heterogeneous nanomaterials and its application in nanoporous gold foams, AR Sameti and AR Khoei, APPLIED MATHEMATICAL MODELLING, 107, 353-378 (2022). (DOI: 10.1016/j.apm.2022.02.029) (abstract)

Coupling of double grains enforces the grinding process in vibration- assisted scratch: Insights from molecular dynamics, ZW Hu and Y Chen and ZY Lai and YQ Yu and XP Xu and Q Peng and L Zhang, JOURNAL OF MATERIALS PROCESSING TECHNOLOGY, 304, 117551 (2022). (DOI: 10.1016/j.jmatprotec.2022.117551) (abstract)

Early stage of swelling process of dehydrated montmorillonite through molecular dynamics simulation, K Al-Zaoari and YY Zheng and PC Wei and LL Zhang and ZY Yin, MATERIALS CHEMISTRY AND PHYSICS, 283, 126015 (2022). (DOI: 10.1016/j.matchemphys.2022.126015) (abstract)

Wigner energy in irradiated graphite: A first-principles study, ZG Mei and R Ponciroli and A Petersen, JOURNAL OF NUCLEAR MATERIALS, 563, 153663 (2022). (DOI: 10.1016/j.jnucmat.2022.153663) (abstract)

Numerical study of silicon vacancy color centers in silicon carbide by helium ion implantation and subsequent annealing, YX Fan and Y Song and ZW Xu and JT Wu and R Zhu and Q Li and FZ Fang, NANOTECHNOLOGY, 33, 125701 (2022). (DOI: 10.1088/1361-6528/ac40c1) (abstract)

Condensation and growth of amorphous aluminosilicate nanoparticles via an aggregation process, R Dupuis and SH Hahn and ACT van Duin and RJM Pellenq and A Poulesquen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 9229-9235 (2022). (DOI: 10.1039/d1cp05412k) (abstract)

Folded graphene reinforced nanocomposites with superior strength and toughness: A molecular dynamics study, SY Zhao and YY Zhang and J Yang and S Kitipornchai, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 120, 196-204 (2022). (DOI: 10.1016/j.jmst.2021.12.042) (abstract)

Water desalination by charged multilayer graphene membrane: A molecular dynamics simulation, V Mortazavi and A Moosavi and A Nouri-Borujerdi, JOURNAL OF MOLECULAR LIQUIDS, 355, 118953 (2022). (DOI: 10.1016/j.molliq.2022.118953) (abstract)

Atomistic mechanisms underlying plasticity and crack growth in ceramics: a case study of AlN/TiN superlattices, N Koutna and L Loefler and D Holec and Z Chen and ZL Zhang and L Hultman and PH Mayrhofer and DG Sangiovanni, ACTA MATERIALIA, 229, 117809 (2022). (DOI: 10.1016/j.actamat.2022.117809) (abstract)

The effect of anisotropy of nickel-based single crystal alloys on the surface quality of sub-nanometer and near atomic scale cutting, ZZ Lou and YD Yan and YQ Geng and XS Zhao and ZP Hao, INTERMETALLICS, 145, 107536 (2022). (DOI: 10.1016/j.intermet.2022.107536) (abstract)

Dynamic interactions between low-angle grain boundary and stacking fault tetrahedron in Ni-Fe solid solution alloys, J Li and XH Yang and P Wang and QL An, JOURNAL OF ALLOYS AND COMPOUNDS, 907, 164572 (2022). (DOI: 10.1016/j.jallcom.2022.164572) (abstract)

Effect of dopamine-functionalization, charge and pH on protein corona formation around TiO2 nanoparticles, P Siani and C Di Valentin, NANOSCALE, 14, 5121-5137 (2022). (DOI: 10.1039/d1nr07647g) (abstract)

Intrinsic and apparent slip at gas-enriched liquid-liquid interfaces: a molecular dynamics study, E Telari and A Tinti and A Giacomello, JOURNAL OF FLUID MECHANICS, 938, A35 (2022). (DOI: 10.1017/jfm.2022.162) (abstract)

The role of pressure and defects in the wurtzite to rock salt transition in cadmium selenide, A Lervik and IH Svenum and ZH Wang and R Cabriolu and E Riccardi and S Andersson and TS van Erp, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 8378-8386 (2022). (DOI: 10.1039/d1cp05051f) (abstract)

Evaluation of mechanical properties of multilayer graphyne-based structures as anode materials for lithium-ions batteries, R Momen and R Rezaee and B Azizi and S Rezaee and HS Hou and XB Ji, EUROPEAN PHYSICAL JOURNAL PLUS, 137, 360 (2022). (DOI: 10.1140/epjp/s13360-022-02551-8) (abstract)

Growth and annealing effect on the Cu thin film deposited on Si (001) surface, H Mes-adi and K Saadouni and M Badawi and M Mazroui and S Lebegue, JOURNAL OF CRYSTAL GROWTH, 586, 126631 (2022). (DOI: 10.1016/j.jcrysgro.2022.126631) (abstract)

Orientation dependence of mechanical behavior and phase transformation of NiTi shape memory alloy with multilayer structures by molecular dynamics simulation, M Wang and SY Jiang and D Sun and YQ Zhang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 18, 943-961 (2022). (DOI: 10.1016/j.jmrt.2022.02.125) (abstract)

Molecular dynamics simulation of organic contaminant adsorption on organic-coated smectite clay, JAR Willemsen and M Emunah and IC Bourg, SOIL SCIENCE SOCIETY OF AMERICA JOURNAL, 86, 238-252 (2022). (DOI: 10.1002/saj2.20364) (abstract)

Experimental and theoretical determination of the role of ions in atomic layer annealing, ST Ueda and A McLeod and Y Jo and ZC Zhang and J Spiegelman and J Spiegelman and D Alvarez and D Moser and R Kanjolia and M Moinpour and J Woodruff and K Cho and AC Kummel, JOURNAL OF MATERIALS CHEMISTRY C, 10, 5707-5715 (2022). (DOI: 10.1039/d1tc05194f) (abstract)

Relationships between structure, memory and flow in sheared disordered materials, KL Galloway and EG Teich and XG Ma and C Kammer and IR Graham and NC Keim and C Reina and DJ Jerolmack and AG Yodh and PE Arratia, NATURE PHYSICS, 18, 565-+ (2022). (DOI: 10.1038/s41567-022-01536-9) (abstract)

Chemistry-mediated Ostwald ripening in carbon-rich C/O systems at extreme conditions, RK Lindsey and N Goldman and LE Fried and S Bastea, NATURE COMMUNICATIONS, 13, 1424 (2022). (DOI: 10.1038/s41467-022-29024-x) (abstract)

Polymer degradation through chemical change: a quantum-based test of inferred reactions in irradiated polydimethylsiloxane, MP Kroonblawd and N Goldman and A Maiti and JP Lewicki, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 8142-8157 (2022). (DOI: 10.1039/d1cp05647f) (abstract)

Computational Insights into Mg2+ Dehydration in the Presence of Carbonate, J Aufort and P Raiteri and JD Gale, ACS EARTH AND SPACE CHEMISTRY, 6, 733-745 (2022). (DOI: 10.1021/acsearthspacechem.1c00389) (abstract)

Batch active learning for accelerating the development of interatomic potentials, N Wilson and D Willhelm and XN Qian and R Arroyave and XF Qian, COMPUTATIONAL MATERIALS SCIENCE, 208, 111330 (2022). (DOI: 10.1016/j.commatsci.2022.111330) (abstract)

Intrinsic strengthening and toughening in hexagonal boron nitride by ripples, S Lahkar and B Jeong and XD Wang and K Hemker and KM Reddy, ACTA MATERIALIA, 229, 117845 (2022). (DOI: 10.1016/j.actamat.2022.117845) (abstract)

Molecular Insight into the Extraction Behaviors of Confined Heavy Oil in the Nanopore by CO2/C3H8 in Huff-n-Puff Process, L Yuan and SZ Liu and JR Zhang and Y Zhang and YC Song, ENERGY & FUELS, 36, 3062-3075 (2022). (DOI: 10.1021/acs.energyfuels.1c04310) (abstract)

Investigating the structures and residual stress of Cu-x(FeAlCr)(100_x) film on Ni substrate using molecular dynamics, AV Pham and TH Fang and VT Nguyen and TH Chen, MATERIALS TODAY COMMUNICATIONS, 31, 103378 (2022). (DOI: 10.1016/j.mtcomm.2022.103378) (abstract)

Shock-induced plasticity and phase transformation in single crystal magnesium: an interatomic potential and non-equilibrium molecular dynamics simulations, ZY Jian and YC Chen and SF Xiao and L Wang and XF Li and K Wang and HQ Deng and WY Hu, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 115401 (2022). (DOI: 10.1088/1361-648X/ac443e) (abstract)

CO2 Diffusivity in H2O for Supercritical Conditions: A Molecular Dynamics Study, LF Chen and D Liu and Q Li, JOURNAL OF THERMAL SCIENCE, 31, 1407-1415 (2022). (DOI: 10.1007/s11630-022-1525-9) (abstract)

Organic contaminants and atmospheric nitrogen at the graphene-water interface: a simulation study, R Thakkar and S Gajaweera and J Comer, NANOSCALE ADVANCES, 4, 1741-1757 (2022). (DOI: 10.1039/d1na00570g) (abstract)

Localized Phonon Densities of States at Grain Boundaries in Silicon, P Rez and T Boland and C Elsasser and A Singh, MICROSCOPY AND MICROANALYSIS, 28, 672-679 (2022). (DOI: 10.1017/S143192762200040X) (abstract)

Molecular Understanding of the Solid Interface-Induced Microstructures of 1-Hexyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide in Gas Absorption, GZ Jin and XY Song and QW Gao and YM Zhang and YF Chen and XH Lu and YD Zhu, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 61, 3754-3765 (2022). (DOI: 10.1021/acs.iecr.1c05043) (abstract)

Atomistic insight into the structure and diffusion properties of pollucite glass-ceramics, HL Yang and SQ Ma and WJ Duan and SJ Zhao and QK Wang and XH Liu and YQ Jiang and PG He and XM Duan and DC Jia and Y Zhou, CERAMICS INTERNATIONAL, 48, 11134-11144 (2022). (DOI: 10.1016/j.ceramint.2021.12.333) (abstract)

New insights of the strength asymmetry in FCC single-crystalline nanopillars, DL Zhang and X Liu and TH Li and K Fu and ZT Peng and YX Zhu, COMPUTATIONAL MATERIALS SCIENCE, 208, 111360 (2022). (DOI: 10.1016/j.commatsci.2022.111360) (abstract)

Surface morphology regulates the sorption-induced deformation of mesoporous media, MY Chen and LL Ke, MICROPOROUS AND MESOPOROUS MATERIALS, 335, 111822 (2022). (DOI: 10.1016/j.micromeso.2022.111822) (abstract)

Water structures on Pb(100) and (111) surface studied with the Interface force field, O Cheong and MH Eikerling and PM Kowalski, APPLIED SURFACE SCIENCE, 589, 152838 (2022). (DOI: 10.1016/j.apsusc.2022.152838) (abstract)

The approach of alkali ions towards an electrode surface - A molecular dynamics study, W Schmickler and G Belletti and P Quaino, CHEMICAL PHYSICS LETTERS, 795, 139518 (2022). (DOI: 10.1016/j.cplett.2022.139518) (abstract)

Electric Potential of Citrate-Capped Gold Nanoparticles Is Affected by Poly(allylamine hydrochloride) and Salt Concentration, XF Wei and A Popov and R Hernandez, ACS APPLIED MATERIALS & INTERFACES, 14, 12538-12550 (2022). (DOI: 10.1021/acsami.1c24526) (abstract)

Dislocation reaction-based formation mechanism of stacking fault tetrahedra in FCC high-entropy alloy, QH Liang and SY Weng and T Fu and S Hu and XH Peng, MATERIALS CHEMISTRY AND PHYSICS, 282, 125997 (2022). (DOI: 10.1016/j.matchemphys.2022.125997) (abstract)

HSMA: An O(N) electrostatics package implemented in LAMMPS, JY Liang and JX Yuan and ZL Xu, COMPUTER PHYSICS COMMUNICATIONS, 276, 108332 (2022). (DOI: 10.1016/j.cpc.2022.108332) (abstract)

Morphology of MoS2 nanosheets and its influence on water/oil interfaceial tension: A molecular dynamics study, Y Feng and JR Hou and YL Yang and ST Wang and DS Wang and TT Cheng and ZJ You, FUEL, 312, 122938 (2022). (DOI: 10.1016/j.fuel.2021.122938) (abstract)

Study on the interfacial interaction between ammonium perchlorate and hydroxyl-terminated polybutadiene in solid propellants by molecular dynamics simulation, G Dong and HZ Liu and L Deng and HY Yu and X Zhou and XQ Tang and W Li, E-POLYMERS, 22, 264-275 (2022). (DOI: 10.1515/epoly-2022-0016) (abstract)

Sudden change of spall strength induced by shock defects based on atomistic simulation of single crystal aluminum, DD Jiang and JL Shao and B Wu and P Wang and AM He, SCRIPTA MATERIALIA, 210, 114474 (2022). (DOI: 10.1016/j.scriptamat.2021.114474) (abstract)

Formation of metastable aluminum silicide as intermediate stage of Al- Si alloy crystallization, I Gordeev and L Kolotova and S Starikov, SCRIPTA MATERIALIA, 210, 114481 (2022). (DOI: 10.1016/j.scriptamat.2021.114481) (abstract)

Atomistic structure and thermal stability of dislocation loops, stacking fault tetrahedra, and voids in face-centered cubic Fe, C Dai and Q Wang and P Saidi and B Langelier and CD Judge and MR Daymond and MA Mattucci, JOURNAL OF NUCLEAR MATERIALS, 563, 153636 (2022). (DOI: 10.1016/j.jnucmat.2022.153636) (abstract)

Mechanical stability of lamellar microstructure in TiAl:an atomic-scale study, W Li and Q Xu and W Yu and JX Zhou and H Nan and X Shen and YJ Yin and XY Ji, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 18, 745-754 (2022). (DOI: 10.1016/j.jmrt.2022.02.114) (abstract)

Grain-size-dependent microstructure effects on cyclic deformation mechanisms in CoCrFeMnNi high-entropy-alloys, MY Luo and TN Lam and PT Wang and NT Tsou and YJ Chang and R Feng and T Kawasaki and S Harjo and PK Liaw and AC Yeh and SY Lee and J Jain and EW Huang, SCRIPTA MATERIALIA, 210, 114459 (2022). (DOI: 10.1016/j.scriptamat.2021.114459) (abstract)

Screw dislocation mobility in a face-centered cubic solid solution with short-range order, A Abu-Odeh and DL Olmsted and M Asta, SCRIPTA MATERIALIA, 210, 114465 (2022). (DOI: 10.1016/j.scriptamat.2021.114465) (abstract)

Adsorption Behavior of TEMPO-Based Organic Friction Modifiers during Sliding between Iron Oxide Surfaces: A Molecular Dynamics Study, X Chen and J Yang and K Yasuda and N Koga and H Zhang, LANGMUIR, 38, 3170-3179 (2022). (DOI: 10.1021/acs.langmuir.1c03203) (abstract)

An immersed finite element material point (IFEMP) method for free surface fluid-structure interaction problems, MJ Li and YP Lian and X Zhang, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 393, 114809 (2022). (DOI: 10.1016/j.cma.2022.114809) (abstract)

MOF-VR: A Virtual Reality Program for Performing and Visualizing Immersive Molecular Dynamics Simulations of Guest Molecules in Metal- Organic Frameworks, A von Wedelstedt and G Goebel and G Kalies, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 62, 1154-1159 (2022). (DOI: 10.1021/acs.jcim.2c00158) (abstract)

Effect of ring stiffness and ambient pressure on the dynamical slowdown in ring polymers, PK Roy and P Chaudhuri and S Vemparala, SOFT MATTER, 18, 2959-2967 (2022). (DOI: 10.1039/d1sm01754c) (abstract)

Transferability of data-driven, many-body models for CO2 simulations in the vapor and liquid phases, SW Yue and M Riera and R Ghosh and AZ Panagiotopoulos and F Paesani, JOURNAL OF CHEMICAL PHYSICS, 156, 104503 (2022). (DOI: 10.1063/5.0080061) (abstract)

Microscopic EDL structures and charge-potential relation on stepped platinum surface: Insights from the ab initio molecular dynamics simulations, P Li and YW Liu and SL Chen, JOURNAL OF CHEMICAL PHYSICS, 156, 104701 (2022). (DOI: 10.1063/5.0080104) (abstract)

Ergodic Structural Diversity Predicts Dynamics in Amorphous Materials, ZY Yang and YJ Wang, FRONTIERS IN MATERIALS, 9, 855681 (2022). (DOI: 10.3389/fmats.2022.855681) (abstract)

Predicting genome organisation and function with mechanistic modelling, M Chiang and CA Brackley and D Marenduzzo and N Gilbert, TRENDS IN GENETICS, 38, 364-378 (2022). (DOI: 10.1016/j.tig.2021.11.001) (abstract)

The chemical origin of temperature-dependent lithium-ion concerted diffusion in sulfide solid electrolyte Li10GeP2S12, ZH Fu and X Chen and N Yao and X Shen and XX Ma and S Feng and SH Wang and R Zhang and LF Zhang and Q Zhang, JOURNAL OF ENERGY CHEMISTRY, 70, 59-66 (2022). (DOI: 10.1016/j.jechem.2022.01.018) (abstract)

Heat transfer properties and molecular mechanisms of cuspidine (Ca4Si2O7F2): An atomic-scale molecular dynamics study, SH Huang and Z Wang and FM Wang and F Liu and M Barati, CHEMICAL ENGINEERING SCIENCE, 253, 117594 (2022). (DOI: 10.1016/j.ces.2022.117594) (abstract)

Role of mapping schemes on dynamical and mechanical properties of coarse-grained models of cis-1,4-polyisoprene, RK Giri and N Swaminathan, COMPUTATIONAL MATERIALS SCIENCE, 208, 111309 (2022). (DOI: 10.1016/j.commatsci.2022.111309) (abstract)

Rapid dehydrogenation of metallic materials under external electric field, R Ma and SQ Xiang and XF Zhang and JC Wu, MATERIALS TODAY COMMUNICATIONS, 31, 103350 (2022). (DOI: 10.1016/j.mtcomm.2022.103350) (abstract)

Hybrid Monte Carlo method with potential scaling for sampling from the canonical multimodal distribution and imitating the relaxation process, T Inagaki and S Saito, JOURNAL OF CHEMICAL PHYSICS, 156, 104111 (2022). (DOI: 10.1063/5.0082378) (abstract)

An ingenious design of nanoporous nafion film for enhancing the local oxygen transport in cathode catalyst layers of PEMFCs, XJ Cheng and JB You and SY Shen and GH Wei and XH Yan and C Wang and JL Zhang, CHEMICAL ENGINEERING JOURNAL, 439, 135387 (2022). (DOI: 10.1016/j.cej.2022.135387) (abstract)

Mechanical properties and fracture analysis of defective penta-graphene under temperature variation: Insight from molecular dynamics, S Ajori and AR Eftekharfar, DIAMOND AND RELATED MATERIALS, 124, 108956 (2022). (DOI: 10.1016/j.diamond.2022.108956) (abstract)

Traction behavior and mechanism of molecular level with effects of molecular structure and sliding velocity in boundary lubrication regime: A molecular dynamics study, JQ Shi and XB Yi and JY Wang and G Jin and H Li and XL Fan, JOURNAL OF MOLECULAR LIQUIDS, 354, 118844 (2022). (DOI: 10.1016/j.molliq.2022.118844) (abstract)

Short-to-medium range atomic order of Zr-Cu metallic glasses under compression, P Dziegielewski and G Evangelakis and J Antonowicz, COMPUTATIONAL MATERIALS SCIENCE, 208, 111345 (2022). (DOI: 10.1016/j.commatsci.2022.111345) (abstract)

Revealing the impact of acceptor dopant type on the electrical conductivity of sodium bismuth titanate, L Koch and S Steiner and AP Hoang and AJ Klomp and K Albe and T Fromling, ACTA MATERIALIA, 229, 117808 (2022). (DOI: 10.1016/j.actamat.2022.117808) (abstract)

Size effects and plastic deformation mechanisms in single-crystalline CoCrFeNi micro/nanopillars, Q Zhang and RR Huang and JX Jiang and TQ Cao and YP Zeng and JG Li and YF Xue and XY Li, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 162, 104853 (2022). (DOI: 10.1016/j.jmps.2022.104853) (abstract)

Role of Crystal Orientation on Dislocation Nucleation in Zr: A Molecular Dynamics Study, KVM Krishna, TRANSACTIONS OF THE INDIAN INSTITUTE OF METALS, 75, 1083-1092 (2022). (DOI: 10.1007/s12666-022-02560-2) (abstract)

Predicted Melt Curve and Liquid Shear Viscosity of RDX up to 30 GPa, MP Kroonblawd and HK Springer, PROPELLANTS EXPLOSIVES PYROTECHNICS, 47, e202100328 (2022). (DOI: 10.1002/prep.202100328) (abstract)

Toward Addressing the Challenge to Predict the Heat Capacities of RDX and HMX Energetic Materials, DC Sorescu and JP Larentzos and BM Rice and JK Brennan, PROPELLANTS EXPLOSIVES PYROTECHNICS, 47, e202100338 (2022). (DOI: 10.1002/prep.202100338) (abstract)

Conductive Tracks in Carbon Implanted Titania Nanotubes: Atomic-Scale Insights from Experimentally Based Ab Initio Molecular Dynamics Modeling, A Holm and A Kupferer and S Mandl and A Lotnyk and SG Mayr, ADVANCED THEORY AND SIMULATIONS, 5, 2200063 (2022). (DOI: 10.1002/adts.202200063) (abstract)

Rigorous expressions for thermodynamic properties in the NpH ensemble, P Stroker and K Meier, PHYSICAL REVIEW E, 105, 035301 (2022). (DOI: 10.1103/PhysRevE.105.035301) (abstract)

Atomistic modeling of the coupling between electric field and bulk plastic deformation in fcc metals, S Bagchi and D Perez, PHYSICAL REVIEW ACCELERATORS AND BEAMS, 25, 033101 (2022). (DOI: 10.1103/PhysRevAccelBeams.25.033101) (abstract)

Circadian humidity fluctuation induced capillary flow for sustainable mobile energy, JY Tang and YY Zhao and M Wang and DY Wang and X Yang and RR Hao and MZ Wang and YL Wang and HY He and JH Xin and S Zheng, NATURE COMMUNICATIONS, 13, 1291 (2022). (DOI: 10.1038/s41467-022-28998-y) (abstract)

On the initial stages and growth process of intermetallic compounds at Cu/ Sn interface: A MD simulation and experimental study, ZC Zu and DD Chen and X Zhang and HL Bai and CY Leng and GY Gan and JK Yan, COMPUTATIONAL MATERIALS SCIENCE, 208, 111349 (2022). (DOI: 10.1016/j.commatsci.2022.111349) (abstract)

Graphene distribution and structural integrity dependent irradiation resistance of graphene/tungsten composites, YQ Hu and P Huang and F Wang, MATERIALS TODAY COMMUNICATIONS, 31, 103365 (2022). (DOI: 10.1016/j.mtcomm.2022.103365) (abstract)

Effect of water behaviour on the oil transport in illite nanopores: Insights from a molecular dynamics study, H Liu and H Xiong and H Yu and KL Wu, JOURNAL OF MOLECULAR LIQUIDS, 354, 118854 (2022). (DOI: 10.1016/j.molliq.2022.118854) (abstract)

Simulating the diffusion of hydrogen in amorphous silicates: A 'jumping' migration process and its implications for solar wind implanted lunar volatiles, LS Morrissey and D Pratt and WM Farrell and OJ Tucker and S Nakhla and RM Killen, ICARUS, 379, 114979 (2022). (DOI: 10.1016/j.icarus.2022.114979) (abstract)

Interaction between Neighboring Supercritical Water Molecules and Density Fluctuation by Molecular Dynamics Simulations, Y Wang and JL Xu and XJ Ma, JOURNAL OF THERMAL SCIENCE, 31, 907-922 (2022). (DOI: 10.1007/s11630-022-1574-0) (abstract)

Extended DeepILST for Various Thermodynamic States and Applications in Coarse-Graining, J Jeong and A Moradzadeh and NR Aluru, JOURNAL OF PHYSICAL CHEMISTRY A, 126, 1562-1570 (2022). (DOI: 10.1021/acs.jpca.1c10865) (abstract)

Stiffening colloidal gels by solid inclusions, C Ferreiro-Cordova and G Foffi and O Pitois and C Guidolin and M Schneider and A Salonen, SOFT MATTER, 18, 2842-2850 (2022). (DOI: 10.1039/d1sm01555a) (abstract)

Frustrated Coulombic and Cation Size Effects on Nanoscale Boehmite Aggregation: A Tumbler Small- and Ultra-Small-Angle Neutron Scattering Study, LM Anovitz and P Huestis and N Rampal and AG Stack and JA LaVerne and X Zhang and GK Schenter and J Chun and BA Legg and L Liu and M Bleuel and C Gagnon and DFR Mildner, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 4391-4414 (2022). (DOI: 10.1021/acs.jpcc.1c10580) (abstract)

Atomistic Understanding of Ion Exchange Strengthening of Boroaluminosilicate Glasses: Insights from Molecular Dynamics Simulations and QSPR Analysis, PH Kuo and JC Du, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 2060-2072 (2022). (DOI: 10.1021/acs.jpcb.1c10928) (abstract)

Does Explicit Polarizability Improve Molecular Dynamics Predictions of Glass Transition Temperatures of Ionic Liquids?, M Klajmon and C Cervinka, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 2005-2013 (2022). (DOI: 10.1021/acs.jpcb.1c10809) (abstract)

Ultralow oxygen ion diffusivity in pyrochlore-type La-2(Zr0.7Ce 0.3)(2)O-7, JW Che and XY Liu and XZ Wang and Q Zhang and EH Zhang and GY Liang and SL Zhang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 102, 174-185 (2022). (DOI: 10.1016/j.jmst.2021.07.005) (abstract)

Inhibition mechanism of electric field on polycyclic aromatic hydrocarbon formation during n-decane pyrolysis: A ReaxFF MD and DFT study, WJ Zhou and XL Zhang and WX Zhou and L Yang and ZJ Jia, JOURNAL OF THE ENERGY INSTITUTE, 102, 82-91 (2022). (DOI: 10.1016/j.joei.2022.02.013) (abstract)

From Data to Knowledge: Systematic Review of Tools for Automatic Analysis of Molecular Dynamics Output, H Baltrukevich and S Podlewska, FRONTIERS IN PHARMACOLOGY, 13, 844293 (2022). (DOI: 10.3389/fphar.2022.844293) (abstract)

Comparison between etheramine and amidoamine (N-3-(dimethylamino) propyldodecanamide) collectors: Adsorption mechanisms on quartz and hematite unveiled by molecular simulations, K Silva and AS Lucas and MP Alexandre and LC Bastos and JCG Correia and A Picarra and L Bicalho and N Lima and IV Filippova and LO Filippov, MINERALS ENGINEERING, 180, 107470 (2022). (DOI: 10.1016/j.mineng.2022.107470) (abstract)

Biocementation of soils of different surface chemistries via enzyme induced carbonate precipitation (EICP): An integrated laboratory and molecular dynamics study, H Ghasemi and SM Hatam-Lee and HK Tirkolaei and H Yazdani, BIOPHYSICAL CHEMISTRY, 284, 106793 (2022). (DOI: 10.1016/j.bpc.2022.106793) (abstract)

Spinodal limits of supercooled liquid Al deduced from configuration heredity of crystal clusters, Y Li and ZB Liu and P Peng and KJ Dong, COMPUTATIONAL MATERIALS SCIENCE, 207, 111316 (2022). (DOI: 10.1016/j.commatsci.2022.111316) (abstract)

Experimental and molecular dynamic insights on the thermophysical properties for MWCNT-Phosphonium based eutectic thermal media, NK Das and PK Naik and DN Reddy and BS Mallik and S Bose and T Banerjee, JOURNAL OF MOLECULAR LIQUIDS, 354, 118892 (2022). (DOI: 10.1016/j.molliq.2022.118892) (abstract)

Molecular Simulation of the Osmotic Pressures for LiCl-NaCI-KCl-H2O Solution System, HX CHEN and SJ BIAN and B HU and W Li, CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 43, 124-135 (2022). (DOI: 10.7503/cjcu20210727) (abstract)

Sim2Ls: FAIR simulation workflows and data, M Hunt and S Clark and D Mejia and S Desai and A Strachan, PLOS ONE, 17, e0264492 (2022). (DOI: 10.1371/journal.pone.0264492) (abstract)

Atomistic study on simultaneous achievement of partial crystallization and rejuvenated glassy structure in thermal process of metallic glasses, M Wakeda and J Saida and T Ichitsubo, PHILOSOPHICAL MAGAZINE, 102, 1209-1230 (2022). (DOI: 10.1080/14786435.2022.2048112) (abstract)

Heterogeneous Distribution of Mechanical Properties of Single-Particle Cold Spray Impacts, AA Hemeda and A Mishra and J Xu and CT Wu and D Cote and M Siopis and IM Nault and VK Champagne and SW Lee and M Aindow and A Nardi and JW Palko and Y Ma, JOURNAL OF THERMAL SPRAY TECHNOLOGY, 31, 498-507 (2022). (DOI: 10.1007/s11666-022-01334-y) (abstract)

Geometric remapping of particle distributions in the Discrete Element Model for Sea Ice (DEMSI v0.0), AK Turner and KJ Peterson and D Bolintineanu, GEOSCIENTIFIC MODEL DEVELOPMENT, 15, 1953-1970 (2022). (DOI: 10.5194/gmd-15-1953-2022) (abstract)

Chemically symmetric and asymmetric self-driven rigid dumbbells in a 2D polymer gel, P Kumar and L Theeyancheri and R Chakrabarti, SOFT MATTER, 18, 2663-2671 (2022). (DOI: 10.1039/d1sm01820e) (abstract)

Accurate description of high-order phonon anharmonicity and lattice thermal conductivity from molecular dynamics simulations with machine learning potential, YL Ouyang and CQ Yu and J He and PF Jiang and WJ Ren and J Chen, PHYSICAL REVIEW B, 105, 115202 (2022). (DOI: 10.1103/PhysRevB.105.115202) (abstract)

Multiscale simulation approach to investigate the binder distribution in catalyst layers of high-temperature polymer electrolyte membrane fuel cells, SH Kwon and SY Lee and HJ Kim and SD Yim and YJ Sohn and SG Lee, SCIENTIFIC REPORTS, 12, 3810 (2022). (DOI: 10.1038/s41598-021-04711-9) (abstract)

Understanding the Role of SEI Layer in Low-Temperature Performance of Lithium-Ion Batteries, DJ Yoo and Q Liu and O Cohen and M Kim and KA Persson and ZC Zhang, ACS APPLIED MATERIALS & INTERFACES, 14, 11910-11918 (2022). (DOI: 10.1021/acsami.1c23934) (abstract)

Cooperativity in the Aldol Condensation Using Bifunctional Mesoporous Silica-Poly(styrene) MCM-41 Organic/Inorganic Hybrid Catalysts, JW Cleveland and JI Choi and RS Sekiya and JW Cho and HJ Moon and SS Jang and CW Jones, ACS APPLIED MATERIALS & INTERFACES, 14, 11235-11247 (2022). (DOI: 10.1021/acsami.1c21738) (abstract)

Effect of axial electric field on confined water in carbon nanotube: Enhancement of thermophoresis, H Dang and DX Song and ZZ Lin and M An and WG Ma and X Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 190, 122751 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.122751) (abstract)

Shell effect on microstructure and diffusion in interface region of nanoencapsulated phase change material: A molecular dynamics simulation, CY Zhao and YB Tao and WY Wang, JOURNAL OF MOLECULAR LIQUIDS, 354, 118872 (2022). (DOI: 10.1016/j.molliq.2022.118872) (abstract)

Heating cement to slow down its hydration: The unexpected role of PCE interpolymer bridge formation, M Palacios and D Sanz-Pont and AK Mohamed and F Boscaro and L Reiter and D Marchon and S Mantellato and RJ Flatt, CEMENT AND CONCRETE RESEARCH, 156, 106765 (2022). (DOI: 10.1016/j.cemconres.2022.106765) (abstract)

The surface modification effect on the interfacial properties of glass fiber-reinforced epoxy: A molecular dynamics study, JG Deng and Y Song and ZB Lan and ZL Xu and YM Chen and B Yang and HL Hao, NANOTECHNOLOGY REVIEWS, 11, 1143-1157 (2022). (DOI: 10.1515/ntrev-2022-0068) (abstract)

Binding mechanisms in dendrimer-surfactant complexes, JS Klos and J Paturej, PHYSICAL REVIEW E, 105, 034501 (2022). (DOI: 10.1103/PhysRevE.105.034501) (abstract)

Conformational properties of hybrid star-shaped polymers comprised of linear and ring arms, K Haydukivska and V Blavatska and JS Klos and J Paturej, PHYSICAL REVIEW E, 105, 034502 (2022). (DOI: 10.1103/PhysRevE.105.034502) (abstract)

Strain and rupture of HIV-1 capsids during uncoating, A Yu and EMY Lee and JAG Briggs and BK Ganser-Pornillos and O Pornillos and GA Voth, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 119, e2117781119 (2022). (DOI: 10.1073/pnas.2117781119) (abstract)

Modeling the Interplay of Conformational and Electronic Structure in Conjugated Polyelectrolytes, DM Friday and NE Jackson, MACROMOLECULES, 55, 1866-1877 (2022). (DOI: 10.1021/acs.macromol.2c00007) (abstract)

Link between Morphology, Structure, and Interactions of Composite Microgels, R Rivas-Barbosa and J Ruiz-Franco and MA Lara-Pena and J Cardellini and A Licea-Claverie and F Camerin and E Zaccarelli and M Laurati, MACROMOLECULES, 55, 1834-1843 (2022). (DOI: 10.1021/acs.macromol.1c02171) (abstract)

Capturing Free-Radical Polymerization by Synergetic Ab Initio Calculations and Topological Reactive Molecular Dynamics, M Monteferrante and A Tiribocchi and S Succi and D Pisignano and M Lauricella, MACROMOLECULES, 55, 1474-1486 (2022). (DOI: 10.1021/acs.macromol.1c01408) (abstract)

Numerical investigation on the temperature effect in nanometric cutting of polycrystalline silicon, CL Liu and WT Xu and JG Zhang and JF Xiao and X Chen and JF Xu, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 220, 107172 (2022). (DOI: 10.1016/j.ijmecsci.2022.107172) (abstract)

Grain boundary elimination by twinning and dislocation nucleation in front of intergranular crack tips in BCC iron, ZF Zhao and B Safaei and YF Wang and FL Chu and YG Wei, MATERIALS & DESIGN, 215, 110515 (2022). (DOI: 10.1016/j.matdes.2022.110515) (abstract)

Surface deformation, phase transition and dislocation mechanisms of single crystalline 6H-SiC in oblique nano-cutting, S Zhang and X Cheng and JY Chen, APPLIED SURFACE SCIENCE, 588, 152944 (2022). (DOI: 10.1016/j.apsusc.2022.152944) (abstract)

Discrete element method analysis of non-linear stiffness for granular media, HC Nguyen, COMPUTERS AND GEOTECHNICS, 145, 104679 (2022). (DOI: 10.1016/j.compgeo.2022.104679) (abstract)

Morphological evolution of Pt-films on sapphire and quartz substrates at various temperatures: An experimental and molecular dynamics study, J Wen and JB Li and J He and Y Chen and X Yan and Q Guo and QJ Zhou and LL Wei and JY Sun and HB Guo, APPLIED SURFACE SCIENCE, 588, 152937 (2022). (DOI: 10.1016/j.apsusc.2022.152937) (abstract)

Prediction of the strength of aged Al-Cu alloys with non-hybrid and hybrid 100(Al) plates, VS Krasnikov and MR Gazizov and AE Mayer and PA Bezborodova and VV Pogorelko and RO Kaibyshev, COMPUTATIONAL MATERIALS SCIENCE, 207, 111331 (2022). (DOI: 10.1016/j.commatsci.2022.111331) (abstract)

Human Learning for Molecular Simulations: The Collective Variables Dashboard in VMD, J Henin and LJS Lopes and G Fiorin, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 1945-1956 (2022). (DOI: 10.1021/acs.jctc.1c01081) (abstract)

Local Kernel Regression and Neural Network Approaches to the Conformational Landscapes of Oligopeptides, R Fabregat and A Fabrizio and EA Engel and B Meyer and V Juraskova and M Ceriotti and C Corminboeuf, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 1467-1479 (2022). (DOI: 10.1021/acs.jctc.1c00813) (abstract)

Curly-Packed Structure Polymers for High-Temperature Capacitive Energy Storage, CY Zhou and WH Xu and B Zhang and YH Zhang and C Shen and QF Xu and X Liu and F Bertram and J Bernholc and ZH Jiang and YS Shang and HB Zhang, CHEMISTRY OF MATERIALS, 34, 2333-2341 (2022). (DOI: 10.1021/acs.chemmater.1c04220) (abstract)

Atomistic understanding of the subsurface damage mechanism of silicon (100) during the secondary nano-scratching processing, S Yuan and XG Guo and ST Liu and PH Li and FM Liu and LM Zhang and RK Kang, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 144, 106624 (2022). (DOI: 10.1016/j.mssp.2022.106624) (abstract)

A local orientational order parameter for systems of interacting particles, J Camkiran and F Parsch and GD Hibbard, JOURNAL OF CHEMICAL PHYSICS, 156, 091101 (2022). (DOI: 10.1063/5.0079985) (abstract)

Effect of boron oxide on mechanical and thermal properties of bioactive glass coatings for biomedical applications, PH Kuo and JC Du, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 105, 3986-4008 (2022). (DOI: 10.1111/jace.18391) (abstract)

Effect of stoichiometry on crosslinked epoxy resin characteristics: structural heterogeneities, topological defects, properties, free volume and segmental mobility, AS Sridhar, SOFT MATTER, 18, 2354-2372 (2022). (DOI: 10.1039/d1sm01825f) (abstract)

A first-principles and machine-learning investigation on the electronic, photocatalytic, mechanical and heat conduction properties of nanoporous C5N monolayers, B Mortazavi and M Shahrokhi and F Shojaei and T Rabczuk and XY Zhuang and AV Shapeev, NANOSCALE, 14, 4324-4333 (2022). (DOI: 10.1039/d1nr06449e) (abstract)

Functionalization Enhancement on Interfacial Properties Between Graphene and ZnO NW/Epoxy: A Molecular Dynamics Simulation Study, P Marashizadeh and M Abshirini and M Saha and LL Huang and YT Liu, ADVANCED THEORY AND SIMULATIONS, 5, 2200010 (2022). (DOI: 10.1002/adts.202200010) (abstract)

Uncovering strengthening and softening mechanisms of nano-twinned CoCrFeCuNi high entropy alloys by molecular dynamics simulation, TZ Shen and HY Song and MR An and YL Li, JOURNAL OF APPLIED PHYSICS, 131, 094304 (2022). (DOI: 10.1063/5.0082835) (abstract)

Molecular Simulation of CH4 Nanoscale Behavior and Enhanced Gas Recovery in Organic-Rich Shale, Y Li and LZ Lu and JY Zhu and ZZ Yang and JH Qu and H Xue and JY Ouyang, GEOFLUIDS, 2022, 2420869 (2022). (DOI: 10.1155/2022/2420869) (abstract)

Thermal rectification in nozzle-like graphene/boron nitride nanoribbons: A molecular dynamics simulation, MZ Dehaghani and F Molaei and C Spitas and AH Mashhadzadeh, COMPUTATIONAL MATERIALS SCIENCE, 207, 111320 (2022). (DOI: 10.1016/j.commatsci.2022.111320) (abstract)

Reactive scattering of water group ions on ice surfaces with relevance to Saturn's icy moons, RW Grayson and WA Goddard and KP Giapis, ICARUS, 379, 114967 (2022). (DOI: 10.1016/j.icarus.2022.114967) (abstract)

Dynamic recrystallization in face-centered cubic particles during high- velocity impacts, DF Rojas and M Isiet and M Ponga, MECHANICS OF MATERIALS, 168, 104268 (2022). (DOI: 10.1016/j.mechmat.2022.104268) (abstract)

Ni/Ni3Al interface-dominated nanoindentation deformation and pop-in events, JJ Zhou and YL He and JC Shen and FA Essa and JG Yu, NANOTECHNOLOGY, 33, 105703 (2022). (DOI: 10.1088/1361-6528/ac3d62) (abstract)

The role of hydrogen-bond in solubilizing drugs by ionic liquids: A molecular dynamics and density functional theory study, YP Huang and DF Ouyang and YH Ji, AICHE JOURNAL, 68, e17672 (2022). (DOI: 10.1002/aic.17672) (abstract)

Investigating convective heat transfer coefficient of nanofluid Couette flow in a nanochannel by molecular dynamics simulation, S Assadi and M Kalteh and MB Motlagh, MOLECULAR SIMULATION, 48, 702-711 (2022). (DOI: 10.1080/08927022.2022.2046271) (abstract)

An atomistic study on the structural and thermodynamic properties of Al-Fe bimetallic nanoparticles during melting and solidification: The role of size and composition, G Cuba-Supanta and J Guerrero-Sanchez and J Rojas-Tapia and CV Landauro and C Rojas-Ayala and N Takeuchi, MATERIALS CHEMISTRY AND PHYSICS, 282, 125936 (2022). (DOI: 10.1016/j.matchemphys.2022.125936) (abstract)

Interface and interphase of nanocomposites tailored by covalent grafting of carbon nanotube: Hierarchical multiscale modeling, S Yang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 220, 107160 (2022). (DOI: 10.1016/j.ijmecsci.2022.107160) (abstract)

Mechanism of the motion of nanovehicles on hexagonal boron-nitride: A molecular dynamics study, M Vaezi and HN Pishkenari and A Nemati, COMPUTATIONAL MATERIALS SCIENCE, 207, 111317 (2022). (DOI: 10.1016/j.commatsci.2022.111317) (abstract)

Revealing nanoscale strain mechanisms in ion-irradiated multilayers, N Daghbouj and HS Sen and M Callisti and M Vronka and M Karlik and J Duchon and J Cech and V Havranek and T Polcar, ACTA MATERIALIA, 229, 117807 (2022). (DOI: 10.1016/j.actamat.2022.117807) (abstract)

Effect of ion irradiation on thermal conductivity of phosphorene and underlying mechanism, CH Zheng and J Yang and GF Xie and WX Zhou and T Ouyang, ACTA PHYSICA SINICA, 71, 056101 (2022). (DOI: 10.7498/aps.71.20211857) (abstract)

Evolution and Intersection of Extended Defects and Stacking Faults in 3C-SiC Layers on Si (001) Substrates by Molecular Dynamics Simulations: The Forest Dislocation Case, L Barbisan and E Scalise and A Marzegalli, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 259, 2100584 (2022). (DOI: 10.1002/pssb.202100584) (abstract)

Mechanical Resilience of Biofilms toward Environmental Perturbations Mediated by Extracellular Matrix, QT Zhang and D Nguyen and JSB Tai and X Xu and J Nijjer and X Huang and Y Li and J Yan, ADVANCED FUNCTIONAL MATERIALS, 32, 2110699 (2022). (DOI: 10.1002/adfm.202110699) (abstract)

The influence of l-aspartic acid on calcium carbonate nucleation and growth revealed by in situ liquid phase TEM, MM Longuinho and V Ramnarain and NO Pena and D Ihiawakrim and R Soria-Martinez and M Farina and O Ersen and AL Rossi, CRYSTENGCOMM, 24, 2602-2614 (2022). (DOI: 10.1039/d2ce00117a) (abstract)

Upscaled engineered functional microfibrillated cellulose flat sheet membranes for removing charged water pollutants, Z Karim and D Georgouvelas and A Svedberg and S Monti and AP Mathew, SEPARATION AND PURIFICATION TECHNOLOGY, 289, 120745 (2022). (DOI: 10.1016/j.seppur.2022.120745) (abstract)

Molecular dynamics study of fluid-fluid and solid-fluid interactions in mixed-wet shale pores, C Kim and D Devegowda, FUEL, 319, 123587 (2022). (DOI: 10.1016/j.fuel.2022.123587) (abstract)

Effect of anion and cation vacancies pairs in conduct of the Ba(1-3x)TiO3(1-x) and BaTi(1-3x2)O3(1-x) (x = 0.0033) as a memristor, N Ertekin and S Rezaee, MATERIALS TODAY COMMUNICATIONS, 31, 103333 (2022). (DOI: 10.1016/j.mtcomm.2022.103333) (abstract)

High-throughput generation of potential energy surfaces for solid interfaces, M Wolloch and G Losi and O Chehaimi and F Yalcin and M Ferrario and MC Righi, COMPUTATIONAL MATERIALS SCIENCE, 207, 111302 (2022). (DOI: 10.1016/j.commatsci.2022.111302) (abstract)

Effects of interatomic potential on fracture behaviour in single- and bicrystalline tungsten, P Hiremath and S Melin and E Bitzek and PAT Olsson, COMPUTATIONAL MATERIALS SCIENCE, 207, 111283 (2022). (DOI: 10.1016/j.commatsci.2022.111283) (abstract)

Atomistic structure and anomalous heat capacity of low-density liquid carbon: Molecular dynamics study with machine learning potential, N Orekhov and M Logunov, CARBON, 192, 179-186 (2022). (DOI: 10.1016/j.carbon.2022.02.058) (abstract)

Deformation twinning to dislocation slip transition in single-crystal tantalum under dynamic compression, MX Tang and C Li and Y Cai and SN Luo, JOURNAL OF MATERIALS SCIENCE, 57, 6026-6038 (2022). (DOI: 10.1007/s10853-022-06975-6) (abstract)

Ordering hard-sphere particle suspensions by medium crystallization: Effect of size and interaction strength, V Gimenez-Pinto, PHYSICAL REVIEW E, 105, L032601 (2022). (DOI: 10.1103/PhysRevE.105.L032601) (abstract)

Effect of Twin Boundary Density on Mechanical Behavior of Al0.1CoCrFeNi High-Entropy Alloy by Molecular Dynamics Simulation, LM Zhang and H Xin and D Zhao and ZQ Li and SG Ma, FRONTIERS IN MATERIALS, 9, 849051 (2022). (DOI: 10.3389/fmats.2022.849051) (abstract)

Effects of transverse geometry on the thermal conductivity of Si and Ge nanowires, HR Heris and M Kateb and SI Erlingsson and A Manolescu, SURFACES AND INTERFACES, 30, 101834 (2022). (DOI: 10.1016/j.surfin.2022.101834) (abstract)

MaMiCo: Non-local means and POD filtering with flexible data-flow for molecular-continuum HPC flow simulation, P Jarmatz and F Maurer and H Wittenberg and P Neumann, JOURNAL OF COMPUTATIONAL SCIENCE, 61, 101617 (2022). (DOI: 10.1016/j.jocs.2022.101617) (abstract)

Twins and grain boundaries-dominated the reverse Bauschinger effect and tension- compression asymmetry, JJ Zhou and JC Shen and FA Essa and JG Yu, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 18, 15-28 (2022). (DOI: 10.1016/j.jmrt.2022.02.080) (abstract)

The shock forming process of Cu50Zr50 metallic glasses studied via molecular dynamics simulation, JC Zhang and XY Wang and M Zhang and L Deng and P Gong, JOURNAL OF NON-CRYSTALLINE SOLIDS, 584, 121518 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121518) (abstract)

Uncovering the role of nanoscale precipitates on martensitic transformation and superelasticity, S Tripathi and KG Vishnu and MS Titus and A Strachan, ACTA MATERIALIA, 229, 117790 (2022). (DOI: 10.1016/j.actamat.2022.117790) (abstract)

Study on the structural properties of refining slags by molecular dynamics with deep learning potential, YH Sun and M Tan and T Li and JG Li and B Shang, JOURNAL OF MOLECULAR LIQUIDS, 353, 118787 (2022). (DOI: 10.1016/j.molliq.2022.118787) (abstract)

Size and stoichiometric dependence of thermal conductivities of InxGa1-xN: A molecular dynamics study, BW Wang and XF Yan and HJ Yan and YQ Cai, COMPUTATIONAL MATERIALS SCIENCE, 207, 111321 (2022). (DOI: 10.1016/j.commatsci.2022.111321) (abstract)

Non-equilibrium free-energy calculation of phase-boundaries using LAMMPS, S Cajahuaringa and A Antonelli, COMPUTATIONAL MATERIALS SCIENCE, 207, 111275 (2022). (DOI: 10.1016/j.commatsci.2022.111275) (abstract)

Ion transport in ionic liquid/poly(vinylidene fluoride) system under electric fields: A molecular dynamics simulation, MH Qu and SS Li and J Chen and YQ Xiao and JJ Xiao, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 642, 128328 (2022). (DOI: 10.1016/j.colsurfa.2022.128328) (abstract)

Coarse-Grained Dynamically Accurate Simulations of Ionic Liquids: pyr14TFSI and EMIMBF4, TD Stoffel and JB Haskins and JW Lawson and S Markutsya, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 1819-1829 (2022). (DOI: 10.1021/acs.jpcb.1c08107) (abstract)

Comparison of the compressible mu(I) class of models and non-local models with the discrete element method for steady fully developed flow of cohesionless granular materials through a vertical channel, B Debnath and V Kumaran and KK Rao, JOURNAL OF FLUID MECHANICS, 937, A33 (2022). (DOI: 10.1017/jfm.2022.119) (abstract)

Aligned structures of mesogenic motifs in epoxy resin and their thermal conductivities, M Lee and MY Ha and M Lee and JH Kim and SD Kim and I Kim and WB Lee, NANOSCALE ADVANCES, 4, 1970-1978 (2022). (DOI: 10.1039/d1na00896j) (abstract)

Finite-size scaling and thermodynamics of model supercooled liquids: long-range concentration fluctuations and the role of attractive interactions, A Banerjee and M Sevilla and JF Rudzinski and R Cortes- Huerto, SOFT MATTER, 18, 2373-2382 (2022). (DOI: 10.1039/d2sm00089j) (abstract)

Molecular Dynamics Simulations and Experimental Studies of the Microstructure and Mechanical Properties of a Silicone Oil/Functionalized Ionic Liquid-Based Magnetorheological Fluid, PH Zhao and Y Tong and N Ma and BG Han and XF Dong and M Qi, ACS APPLIED MATERIALS & INTERFACES, 14, 10987-10997 (2022). (DOI: 10.1021/acsami.1c23925) (abstract)

Molecular dynamics investigation on mechanical behaviour and phase transition of nanocrystalline NiTi shape memory alloy containing amorphous surface, M Wang and SY Jiang and YQ Zhang and D Sun and BY Yan, APPLIED SURFACE SCIENCE, 587, 152871 (2022). (DOI: 10.1016/j.apsusc.2022.152871) (abstract)

An atomistic study of the influence of carbon on the core structure of screw dislocation in BCC Fe and its consequences on non-Schmid behavior, SS Sarangi and AK Kanjarla, MATERIALS TODAY COMMUNICATIONS, 31, 103285 (2022). (DOI: 10.1016/j.mtcomm.2022.103285) (abstract)

Investigation of molecular mechanisms of polyvinylidene fluoride under the effects of temperature, electric poling, and mechanical stretching using molecular dynamics simulations, J Yang and XH Yao and ZX Meng, POLYMER, 245, 124691 (2022). (DOI: 10.1016/j.polymer.2022.124691) (abstract)

Revealing the size effect mechanism of reversible grain boundary migration in nanocrystalline coppers: Molecular dynamics simulations and a refined disconnection model, AP Hua and JH Zhao and J Zhang and PS Yu and N Wei and WL Guo, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 161, 104832 (2022). (DOI: 10.1016/j.jmps.2022.104832) (abstract)

LAMMPS lb/fluid fix version 2: Improved hydrodynamic forces implemented into LAMMPS through a lattice-Boltzmann fluid, C Denniston and N Afrasiabian and MG Cole-Andre and FE Mackay and STT Ollila and T Whitehead, COMPUTER PHYSICS COMMUNICATIONS, 275, 108318 (2022). (DOI: 10.1016/j.cpc.2022.108318) (abstract)

Deformation mechanism of copper reinforced by three-dimensional graphene under torsion and tension, JM Li and YX Xu and MC Wang and FL Zhu and JX Hu and CZF Feng and YH Huang and X Zhang and NQ Zhao and CN He, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 025004 (2022). (DOI: 10.1088/1361-651X/ac40d2) (abstract)

Formation and dissociation of shear-induced high-energy dislocations: insight from molecular dynamics simulations, NJ Chen and SY Hu and W Setyawan and B Gwalani and PV Sushko and SN Mathaudhu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 025012 (2022). (DOI: 10.1088/1361-651X/ac44a5) (abstract)

Molecular dynamics simulations of radiation damage in YBa2Cu3O7, RL Gray and MJD Rushton and ST Murphy, SUPERCONDUCTOR SCIENCE & TECHNOLOGY, 35, 035010 (2022). (DOI: 10.1088/1361-6668/ac47dc) (abstract)

On the Effect of Adhesive Strength and Scratching Depth on Material Transfer During Nanoscale Scratching, L Ma and R Aghababaei, TRIBOLOGY LETTERS, 70, 26 (2022). (DOI: 10.1007/s11249-021-01558-z) (abstract)

Effect of cutting parameters on the depth of subsurface deformed layers of single gamma-TiAl alloy during nano-cutting process, JY Li and YX Sun and HC Xie and WH Zhao and CY Xu and JH Liu, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 189 (2022). (DOI: 10.1007/s00339-022-05297-3) (abstract)

Water vapor condensation on binary mixed substrates: A molecular dynamics study, ZJ Wang and SY Wang and DQ Wang and YR Yang and XD Wang and DJ Lee, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 184, 122281 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.122281) (abstract)

Elaborate manipulation on CNT intertube heat transport by using a polymer knob, L Qiu and FC Li and N Zhu and YH Feng and XX Zhang and XH Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 184, 122280 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.122280) (abstract)

Asymmetrical carbon nanotubes exhibit opposing thermal rectification behaviors under different heat baths, WJ Chen and BA Feng and C Shao and J Yang and LW Fan and WL Ong and IL Chang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 184, 122341 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.122341) (abstract)

A classical density functional approach to depletion interaction of Lennard-Jones binary mixtures, Y Chen and W Chen and XS Chen, COMMUNICATIONS IN THEORETICAL PHYSICS, 74, 035602 (2022). (DOI: 10.1088/1572-9494/ac4511) (abstract)

The study of heat flux and external electric field effects on carbon nanotube behavior as an atomic nano-pump, M Shahryari and A Nazari- Golshan and SS Nourazar, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 218 (2022). (DOI: 10.1007/s00339-022-05340-3) (abstract)

Molecular Dynamics Simulations of Metal Electrode/Molten LiCl-KCl-UCl3 Mixtures Interface, Y Yang and JH Lan and B Liang and D Wang and LM Chen and M Zhang and CS Jiao and GX Wang and R Geldiyev and YF Li and ZH Zheng and Y Sun and WT Zhou and WQ Shi, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 169, 032503 (2022). (DOI: 10.1149/1945-7111/ac579a) (abstract)

A machine-learning-based investigation on the mechanical/failure response and thermal conductivity of semiconducting BC2N monolayers, B Mortazavi and IS Novikov and AV Shapeev, CARBON, 188, 431-441 (2022). (DOI: 10.1016/j.carbon.2021.12.039) (abstract)

Prismatic edge dislocations in graphite, JG McHugh and P Mouratidis and A Impellizzeri and K Jolley and D Erbahar and CP Ewels, CARBON, 188, 401-419 (2022). (DOI: 10.1016/j.carbon.2021.11.072) (abstract)

Restructuring in bimetallic core-shell nanoparticles: Real-time observation, N Nakamura and K Matsuura and A Ishii and H Ogi, PHYSICAL REVIEW B, 105, 125401 (2022). (DOI: 10.1103/PhysRevB.105.125401) (abstract)

Thermal Cloaking in Nanoscale Porous Silicon Structure by Molecular Dynamics, J Zhang and HC Zhang and YY Li and Q Wang and WB Sun, ENERGIES, 15, 1827 (2022). (DOI: 10.3390/en15051827) (abstract)

Experimental and modeling studies of the effects of nanoclay on the oil behaviors in a water-sand system, R Iravani and CJ An and M Mohammadi and K Lee and KQ Zhang, ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH (2022). (DOI: 10.1007/s11356-022-19150-w) (abstract)

Defective TiO2 with increased photocatalytic activity synthesized by the TiO2/Ti interfacial reaction method, FG Qi and ZW Yang and QW Qiu and Y Wang and HJ Li, SURFACES AND INTERFACES, 30, 101828 (2022). (DOI: 10.1016/j.surfin.2022.101828) (abstract)

Origin of enhanced thermal atomic layer etching of amorphous HfO2, R Mullins and JJG Moreno and M Nolan, JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A, 40, 022604 (2022). (DOI: 10.1116/6.0001614) (abstract)

Deciphering Ethanol-Driven Swelling, Rupturing, Aggregation, and Fusion of Lipid Vesicles Using Coarse-Grained Molecular Dynamics Simulations, Shobhna and HK Kashyap, LANGMUIR, 38, 2445-2459 (2022). (DOI: 10.1021/acs.langmuir.1c02763) (abstract)

Role of Local Structure in the Enhanced Dynamics of Deformed Glasses, ET Yang and RA Riggleman, PHYSICAL REVIEW LETTERS, 128, 097801 (2022). (DOI: 10.1103/PhysRevLett.128.097801) (abstract)

The Effects of the Temperature and Termination(-O) on the Friction and Adhesion Properties of MXenes Using Molecular Dynamics Simulation, Y Deng and Y Chen and HX Liu and X Yan, NANOMATERIALS, 12, 798 (2022). (DOI: 10.3390/nano12050798) (abstract)

Derivation of a constitutive model for the rheology of jammed soft suspensions from particle dynamics, N Cuny and R Mari and E Bertin, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, 2022, 033206 (2022). (DOI: 10.1088/1742-5468/ac50b3) (abstract)

Relaxation and Strain-Hardening Relationships in Highly Rejuvenated Metallic Glasses, XD Yuan and D Sopu and KK Song and J Eckert, MATERIALS, 15, 1702 (2022). (DOI: 10.3390/ma15051702) (abstract)

Theoretical Insights into Impact of Electrode and Electrolyte Over Li- Air Battery, J Fiates and G Doubek, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 169, 030521 (2022). (DOI: 10.1149/1945-7111/ac59f6) (abstract)

Torsional Properties of Bundles with Randomly Packed Carbon Nanotubes, HQ Wei and HZJ Ting and YJ Gong and CF Lue and OE Glukhova and HF Zhan, NANOMATERIALS, 12, 760 (2022). (DOI: 10.3390/nano12050760) (abstract)

Self-phoretic Brownian dynamics simulations, S Roca-Bonet and M Ripoll, EUROPEAN PHYSICAL JOURNAL E, 45, 25 (2022). (DOI: 10.1140/epje/s10189-022-00177-3) (abstract)

Annihilation Mechanism of Low-Angle Grain Boundary in Nanocrystalline Metals, GF Zhou and QS Huang and YB Chen and XQ Yu and HF Zhou, METALS, 12, 451 (2022). (DOI: 10.3390/met12030451) (abstract)

Machine-Learning-Based Model of Elastic-Plastic Deformation of Copper for Application to Shock Wave Problem, AE Mayer and MV Lekanov and NA Grachyova and EV Fomin, METALS, 12, 402 (2022). (DOI: 10.3390/met12030402) (abstract)

Enhanced Thermal Transport Properties of Graphene/SiC Heterostructures on Nuclear Reactor Cladding Material: A Molecular Dynamics Insight, L Wu and XY Sun and F Gong and JY Luo and CY Yin and ZP Sun and R Xiao, NANOMATERIALS, 12, 894 (2022). (DOI: 10.3390/nano12060894) (abstract)

Simulation and Experimental Study of the Multisized Silver Nanoparticles Sintering Process Based on Molecular Dynamics, MF Gu and TT Liu and XZ Xiao and G Li and WH Liao, NANOMATERIALS, 12, 1030 (2022). (DOI: 10.3390/nano12061030) (abstract)

Micromechanism of Plastic Accumulation and Damage Initiation in Bearing Steels under Cyclic Shear Deformation: A Molecular Dynamics Study, YC Sun and HR Cao and XK Wei, MACHINES, 10, 199 (2022). (DOI: 10.3390/machines10030199) (abstract)

Modeling of Transport Properties of Aqueous Sucrose Solutions by the Molecular Dynamics Method, VI Deshchenya and ND Kondratyuk and AV Lankin and GE Norman, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 96, 556-563 (2022). (DOI: 10.1134/S0036024422030086) (abstract)

Self-adaptive behavior of nunchakus-like tracer induced by active Brownian particles, YQ Xia and GQ Feng and ZL Shen, CHINESE PHYSICS B, 31, 040204 (2022). (DOI: 10.1088/1674-1056/ac29b1) (abstract)

Deformation Mechanism of Depositing Amorphous Cu-Ta Alloy Film via Nanoindentation Test, WB Li and X Wang and XB Feng and Y Du and X Zhang and Y Xie and XM Chen and Y Lu and WD Wang, NANOMATERIALS, 12, 1022 (2022). (DOI: 10.3390/nano12061022) (abstract)

Nanoarchitectonics of Illite-Based Materials: Effect of Metal Oxides Intercalation on the Mechanical Properties, JW Jia and DY Wu and Y Ren and JY Lin, NANOMATERIALS, 12, 997 (2022). (DOI: 10.3390/nano12060997) (abstract)

Devising Bone Molecular Models at the Nanoscale: From Usual Mineralized Collagen Fibrils to the First Bone Fibers Including Hydroxyapatite in the Extra-Fibrillar Volume, ACS Alcantara and LC Felix and DS Galvao and P Sollero and MS Skaf, MATERIALS, 15, 2274 (2022). (DOI: 10.3390/ma15062274) (abstract)

A generalizable machine learning potential of Ag-Au nanoalloys and its application to surface reconstruction, segregation and diffusion, YN Wang and LF Zhang and B Xu and XY Wang and H Wang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 025003 (2022). (DOI: 10.1088/1361-651X/ac4002) (abstract)

Thermal barrier coatings for cellulosic substrates: A statistically designed molecular dynamics study of the coating formulation effects on thermal conductivity, M Mansourian-Tabaei and A Asiaee and B Hutton- Prager and S Nouranian, APPLIED SURFACE SCIENCE, 587, 152879 (2022). (DOI: 10.1016/j.apsusc.2022.152879) (abstract)

Insight into the nanostructure of "water in salt " solutions: A SAXS/WAXS study on imide-based lithium salts aqueous solutions, XY Liu and SC Lee and S Seifer and RE Winans and L Cheng and Y Z and T Li, ENERGY STORAGE MATERIALS, 45, 696-703 (2022). (DOI: 10.1016/j.ensm.2021.12.016) (abstract)

Trapping probabilities of multiple rings in end-linked gels, K Hagita and T Murashima and M Ebe and T Isono and T Satoh, POLYMER, 245, 124683 (2022). (DOI: 10.1016/j.polymer.2022.124683) (abstract)

Tuning the shell structure deformation of APS thermal barrier coatings: A molecular dynamics study, SF Zhong and JW Jiang, AIP ADVANCES, 12, 035001 (2022). (DOI: 10.1063/5.0074938) (abstract)

Tensile mechanical properties of CoCrFeNiTiAl high entropy alloy via molecular dynamics simulations, ZH Sun and J Zhang and GX Xin and L Xie and LC Yang and Q Peng, INTERMETALLICS, 142, 107444 (2022). (DOI: 10.1016/j.intermet.2021.107444) (abstract)

Interaction between < c > dislocation loop and 10(1)over-bar2 twin boundary in magnesium, J Tang and CL Xu and ZK Li and XB Tian and WT Jiang and QY Wang and HD Fan, JOURNAL OF NUCLEAR MATERIALS, 560, 153495 (2022). (DOI: 10.1016/j.jnucmat.2021.153495) (abstract)

Ionization-induced defect annealing by fission product ions in SiC and its implication for UO2-SiC composite fuels, DX Guo and HF Gong and L Li and J Wen and YR Xie and QS Ren and YH Liao and T Liu, JOURNAL OF NUCLEAR MATERIALS, 560, 153474 (2022). (DOI: 10.1016/j.jnucmat.2021.153474) (abstract)

Molecular modeling of the thermal poling of sodium aluminosilicate glasses, P Ammu and M Reveil and A Tandia, JOURNAL OF NON-CRYSTALLINE SOLIDS, 584, 121524 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121524) (abstract)

The pH dependence of emulsifying properties for glutathione disulfide at oil-water interfaces, MF Liu and H Mo and QY Gao and L Yuan, BIOPHYSICAL CHEMISTRY, 282, 106748 (2022). (DOI: 10.1016/j.bpc.2021.106748) (abstract)

Effect of He on the hardness and incipient plasticity of W films during nanoindentation, ZZ Wang and TJ Xia and YZ Shi and ZY Jiang and KG Zhu, JOURNAL OF NUCLEAR MATERIALS, 560, 153478 (2022). (DOI: 10.1016/j.jnucmat.2021.153478) (abstract)

Molecular Dynamics Simulations of Nanoindentation of CuNi Alloy, B Han and C Zhang and MX Shi, INTERNATIONAL JOURNAL OF APPLIED MECHANICS, 14, 2250011 (2022). (DOI: 10.1142/S1758825122500119) (abstract)

Computer simulation of the packing of nanoparticles, L Wang and KJ Dong and CC Wang and RP Zou and ZY Zhou and AB Yu, POWDER TECHNOLOGY, 401, 117317 (2022). (DOI: 10.1016/j.powtec.2022.117317) (abstract)

Pressure and shear rate effects on viscosity and structure of imidazolium-based ionic liquids, K Bernardino and MCC Ribeiro, FLUID PHASE EQUILIBRIA, 554, 113345 (2022). (DOI: 10.1016/j.fluid.2021.113345) (abstract)

Elastic Dipoles in Crystal and Glassy Aluminum and High-Entropy Fe20Ni20Cr20Co20Cu20 Alloy, RA Konchakov and AS Makarov and AS Aronin and NP Kobelev and VA Khonik, JETP LETTERS, 115, 280-285 (2022). (DOI: 10.1134/S0021364022100095) (abstract)

Simulation on microstructure evolution and mechanical properties of Mg-Y alloys: Effect of trace Y, W Liu and BQ Wu and HR Liu and RS Liu and YF Mo and ZA Tian and ZY Hou and TF Xi and ZY Wan and CX Huang and X Chen, TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA, 32, 812-823 (2022). (DOI: 10.1016/S1003-6326(22)65835-7) (abstract)

Atoms to fibers: Identifying novel processing methods in the synthesis of pitch-based carbon fibers, A Jana and TS Zhu and YM Wang and JJ Adams and LT Kearney and AK Naskar and JC Grossman and N Ferralis, SCIENCE ADVANCES, 8, eabn1905 (2022). (DOI: 10.1126/sciadv.abn1905) (abstract)

SLIDING FRICTION BETWEEN AMORPHOUS COTTON FIBER AND CHROMIUM SURFACES: A MOLECULAR DYNAMICS STUDY, Z Yan and KX Jiang and PW Fan and WJ Fang and CZ Zhu and P Pan and H Cao and YQ Zhang, CELLULOSE CHEMISTRY AND TECHNOLOGY, 56, 215-225 (2022). (DOI: 10.35812/CelluloseChemTechnol.2022.56.20) (abstract)

Genetic programming-assisted micromechanical models of graphene origami-enabled metal metamaterials, SY Zhao and YY Zhang and YH Zhang and W Zhang and J Yang and S Kitipornchai, ACTA MATERIALIA, 228, 117791 (2022). (DOI: 10.1016/j.actamat.2022.117791) (abstract)

Nonequilibrium, highly inhomogeneous melting in the microcanonical ensemble, C Loyola and S Davis and J Peralta, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 595, 127045 (2022). (DOI: 10.1016/j.physa.2022.127045) (abstract)

Stable electrode-electrolyte interfaces constructed by fluorine- and nitrogen-donating ionic additives for high-performance lithium metal batteries, S Kim and SO Park and MY Lee and JA Lee and I Kristanto and TK Lee and D Hwang and J Kim and TU Wi and HW Lee and SK Kwak and NS Choi, ENERGY STORAGE MATERIALS, 45, 1-13 (2022). (DOI: 10.1016/j.ensm.2021.10.031) (abstract)

Study on the relationship between surface and dislocation of nanoporous copper under cyclic shear loading, YF Wang and WB Bi and L Deng and XM Zhang and JF Tang and L Wang, AIP ADVANCES, 12, 035318 (2022). (DOI: 10.1063/5.0085569) (abstract)

Prediction of the adsorption properties of liquid at solid surfaces with molecular scale surface roughness via encoding-decoding convolutional neural networks, GY Li and YT Guo and T Mabuchi and D Surblys and T Ohara and T Tokumasu, JOURNAL OF MOLECULAR LIQUIDS, 349, 118489 (2022). (DOI: 10.1016/j.molliq.2022.118489) (abstract)

A machine learning inversion scheme for determining interaction from scattering, MC Chang and CH Tung and SY Chang and JM Carrillo and YY Wang and BG Sumpter and GR Huang and C Do and WR Chen, COMMUNICATIONS PHYSICS, 5, 46 (2022). (DOI: 10.1038/s42005-021-00778-y) (abstract)

Transport coefficients of gel electrolytes: A molecular dynamics simulation study, K Kiyohara and M Tamura, JOURNAL OF CHEMICAL PHYSICS, 156, 084905 (2022). (DOI: 10.1063/5.0081118) (abstract)

Hydrogen-bonding and nuclear quantum effects in clays, PKJ Kurapothula and S Shepherd and DM Wilkins, JOURNAL OF CHEMICAL PHYSICS, 156, 084702 (2022). (DOI: 10.1063/5.0083075) (abstract)

Nonequilibrium free energy during polymer chain growth, M Bley and J Dzubiella, JOURNAL OF CHEMICAL PHYSICS, 156, 084902 (2022). (DOI: 10.1063/5.0080786) (abstract)

On the deformation and failure mechanisms of hydrogen alloyed metallic glasses, Y Teng and Y Song and SJ Xie and ZD Sha, JOURNAL OF APPLIED PHYSICS, 131, 085104 (2022). (DOI: 10.1063/5.0081277) (abstract)

Unveiling the role of glassy nanodomains in strength and plasticity of crystal-glass nanocomposites via atomistic simulation, KF Gan and ZM Li, JOURNAL OF APPLIED PHYSICS, 131, 085109 (2022). (DOI: 10.1063/5.0080746) (abstract)

Role of density and electrostatic interactions in the viscosity and non-newtonian behavior of ionic liquids - a molecular dynamics study, K Bernardino and MCC Ribeiro, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 6866-6879 (2022). (DOI: 10.1039/d1cp05692a) (abstract)

Ultra-high strength yet superplasticity in a hetero-grain-sized nanocrystalline Au nanowire, LB Fu and DL Kong and CP Yang and J Teng and Y Lu and YZ Guo and G Yang and X Yan and P Liu and MW Chen and Z Zhang and LH Wang and XD Han, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 101, 95-106 (2022). (DOI: 10.1016/j.jmst.2021.05.063) (abstract)

Efficient Reaction Space Exploration with ChemTraYzer-TAD, L Krep and IS Roy and W Kopp and F Schmalz and C Huang and K Leonhard, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 62, 1-13 (2022). (DOI: 10.1021/acs.jcim.1c01197) (abstract)

DFT, MD simulations and experimental analysis of adsorptive complexation and isotope separation of gadolinium ion with macrocyclic crown ether embedded polymeric resin, A Boda and P Sahu and AKS Deb and SM Ali, SEPARATION AND PURIFICATION TECHNOLOGY, 289, 120709 (2022). (DOI: 10.1016/j.seppur.2022.120709) (abstract)

The Effect of Compression on the Void Coalescence under Strong Dynamic Loading, RC Tu and N Wei and YM Pei and Y Liu and FG Zhang and DS Zhang, ADVANCES IN MATERIALS SCIENCE AND ENGINEERING, 2022, 9990161 (2022). (DOI: 10.1155/2022/9990161) (abstract)

Avalanches, Clusters, and Structural Change in Cyclically Sheared Silica Glass, H Bhaumik and G Foffi and S Sastry, PHYSICAL REVIEW LETTERS, 128, 098001 (2022). (DOI: 10.1103/PhysRevLett.128.098001) (abstract)

Molecular dynamics simulation of Polyacrylonitrile membrane performance in an aqueous environment for water purification, ZY Zhang and JF Gou and XY Zhang and ZQ Wang and N Xue and G Wang and R Sabetvand and D Toghraie, JOURNAL OF WATER PROCESS ENGINEERING, 47, 102678 (2022). (DOI: 10.1016/j.jwpe.2022.102678) (abstract)

Internal friction in complex ferroelastic twin patterns, XM He and SZ Li and XD Ding and J Sun and S Kustov and EKH Salje, ACTA MATERIALIA, 228, 117787 (2022). (DOI: 10.1016/j.actamat.2022.117787) (abstract)

Atomic scale simulation of the strain rate and temperature dependence of crack growth and stacking faults in zirconium, V Podgurschi and DJM King and K Luo and MR Wenman, COMPUTATIONAL MATERIALS SCIENCE, 206, 111220 (2022). (DOI: 10.1016/j.commatsci.2022.111220) (abstract)

Atomistic simulations of ettringite and its aqueous interfaces: Structure and properties revisited with the modified ClayFF force field, EV Tararushkin and VV Pisarev and AG Kalinichev, CEMENT AND CONCRETE RESEARCH, 156, 106759 (2022). (DOI: 10.1016/j.cemconres.2022.106759) (abstract)

Behavior of Linear and Nonlinear Dimensionality Reduction for Collective Variable Identification of Small Molecule Solution-Phase Reactions, HM Le and S Kumar and N May and E Martinez-Baez and R Sundararaman and B Krishnamoorthy and AE Clark, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 1286-1296 (2022). (DOI: 10.1021/acs.jctc.1c00983) (abstract)

Size-Dependent Strain Relaxation in InAs Quantum Dots on Top of GaAs(111)A Nanopillars, T Riedl and VS Kunnathully and A Trapp and T Langer and D Reuter and JKN Lindner, ADVANCED MATERIALS INTERFACES, 9, 2102159 (2022). (DOI: 10.1002/admi.202102159) (abstract)

The Viscosity of Methane in Organic Slit Nanopore of Gas-Bearing Shale by Molecular Dynamic Simulation, DC Liu and XF Chen and N Jia and ZM Du and Y Tang and P Yue and YY Zhou, GEOFLUIDS, 2022, 2515152 (2022). (DOI: 10.1155/2022/2515152) (abstract)

Insights into thermal characteristics of spiral carbon-based nanomaterials: From heat transport mechanisms to tunable thermal diode behavior, A Sharifian and T Karbaschi and A Rajabpour and M Baghani and JY Wu and M Baniassadi, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 189, 122719 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.122719) (abstract)

Fatigue and its effect on the piezopotential properties of gallium nitride nanowires, J Zhang and Y Du, NANOTECHNOLOGY, 33, 095401 (2022). (DOI: 10.1088/1361-6528/ac3c7b) (abstract)

Passive Oxide Film Growth Observed On the Atomic Scale, XB Chen and ZY Liu and DX Wu and N Cai and XH Sun and DN Zakharov and S Hwang and D Su and GF Wang and GW Zhou, ADVANCED MATERIALS INTERFACES, 9, 2102487 (2022). (DOI: 10.1002/admi.202102487) (abstract)

Effect of repeated nanoindentations on the deformation of potassium dihydrogen phosphate crystals, SY Yang and LC Zhang and ZH Wu, CERAMICS INTERNATIONAL, 48, 9595-9601 (2022). (DOI: 10.1016/j.ceramint.2021.12.157) (abstract)

Chemical affinity can govern notch-tip brittle-to-ductile transition in metallic glasses, M Ghaemi and M Jafary-Zadeh and KH Khoo and HJ Gao, EXTREME MECHANICS LETTERS, 52, 101651 (2022). (DOI: 10.1016/j.eml.2022.101651) (abstract)

Atomistic insights into the toughening role of surface-treated boron nitride nanosheets in PLA-based nanocomposites, S Rastegar and A Montazeri, EUROPEAN POLYMER JOURNAL, 168, 111071 (2022). (DOI: 10.1016/j.eurpolymj.2022.111071) (abstract)

Atomistic simulations of the deformation behavior of an Nb nanowire emb e dde d in a NiTi shape memory alloy, JS Lee and WS Ko and B Grabowski, ACTA MATERIALIA, 228, 117764 (2022). (DOI: 10.1016/j.actamat.2022.117764) (abstract)

A molecular dynamics survey study of impact-induced amorphization in yttria nanoparticles, AH Moyers and DW Davies and MF Becker and D Kovar, JOURNAL OF AEROSOL SCIENCE, 162, 105976 (2022). (DOI: 10.1016/j.jaerosci.2022.105976) (abstract)

Advancing the Mechanical Performance of Glasses: Perspectives and Challenges, L Wondraczek and E Bouchbinder and A Ehrlicher and JC Mauro and R Sajzew and MM Smedskjaer, ADVANCED MATERIALS, 34, 2109029 (2022). (DOI: 10.1002/adma.202109029) (abstract)

Chemical and molecular structure transformations in atomistic conformation of cellulose nanofibers under thermal environment, V Pakharenko and OAT Dias and S Mukherjee and S Konar and CV Singh and K Oksman and M Sain, NPJ MATERIALS DEGRADATION, 6, 16 (2022). (DOI: 10.1038/s41529-022-00224-6) (abstract)

Self-Healing Mechanism of Lithium in Lithium Metal, JY Jiao and GM Lai and L Zhao and JZ Lu and QD Li and XQ Xu and Y Jiang and YB He and CY Ouyang and F Pan and H Li and JX Zheng, ADVANCED SCIENCE, 9, 2105574 (2022). (DOI: 10.1002/advs.202105574) (abstract)

High directional water transport graphene oxide biphilic stack, M Moulod and S Moghaddam, MOLECULAR SIMULATION, 48, 621-630 (2022). (DOI: 10.1080/08927022.2022.2042529) (abstract)

Electromagnetic bioeffects: a multiscale molecular simulation perspective, BB Noble and N Todorova and I Yarovsky, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 6327-6348 (2022). (DOI: 10.1039/d1cp05510k) (abstract)

Atomic-scale insights on the formation of ordered arrays of edge dislocations in Ge/Si(001) films via molecular dynamics simulations, L Barbisan and A Marzegalli and F Montalenti, SCIENTIFIC REPORTS, 12, 3235 (2022). (DOI: 10.1038/s41598-022-07206-3) (abstract)

The influence of tail chain length on oil film detachment: C(2n)TAB series (n=4-9), LX Zhou and YG Yan and WH Song, PETROLEUM SCIENCE AND TECHNOLOGY, 40, 2600-2613 (2022). (DOI: 10.1080/10916466.2022.2046607) (abstract)

Quantifying bond rupture during indentation fracture of soft polymer networks using molecular mechanophores, JNM Boots and DW te Brake and JM Clough and J Tauber and J Ruiz-Franco and TE Kodger and J van der Gucht, PHYSICAL REVIEW MATERIALS, 6, 025605 (2022). (DOI: 10.1103/PhysRevMaterials.6.025605) (abstract)

Ultrafast visualization of incipient plasticity in dynamically compressed matter, MZ Mo and MX Tang and ZJ Chen and JR Peterson and XZ Shen and JK Baldwin and M Frost and M Kozina and A Reid and YQ Wang and JC E and A Descamps and BK Ofori-Okai and RK Li and SN Luo and XJ Wang and S Glenzer, NATURE COMMUNICATIONS, 13, 1055 (2022). (DOI: 10.1038/s41467-022-28684-z) (abstract)

Rejuvenation of plasticity via deformation graining in magnesium, BY Liu and Z Zhang and F Liu and N Yang and B Li and P Chen and Y Wang and JH Peng and J Li and E Ma and ZW Shan, NATURE COMMUNICATIONS, 13, 1060 (2022). (DOI: 10.1038/s41467-022-28688-9) (abstract)

Fracture behaviors of double network elastomers with dynamic non- covalent linkages: A molecular dynamics study, RQ Zhao and Y Wang and XL Gong, POLYMER, 244, 124670 (2022). (DOI: 10.1016/j.polymer.2022.124670) (abstract)

Viscosity of macromolecules with complex architecture, VYV Rudyak and AS Sergeev and EYE Kozhunova and VV Molchanov and O Philippova and A Chertovich, POLYMER, 244, 124622 (2022). (DOI: 10.1016/j.polymer.2022.124622) (abstract)

Development of neural network potential for MD simulation and its application to TiN, T Miyagawa and K Mori and N Kato and A Yonezu, COMPUTATIONAL MATERIALS SCIENCE, 206, 111303 (2022). (DOI: 10.1016/j.commatsci.2022.111303) (abstract)

Compositional trends in surface enhanced diffusion in lead silicate glasses, A Annamareddy and M Molina-Ruiz and D Horton-Bailey and F Hellman and YH Li and L Yu and D Morgan, COMPUTATIONAL MATERIALS SCIENCE, 206, 111304 (2022). (DOI: 10.1016/j.commatsci.2022.111304) (abstract)

The mechanical property and micro-mechanism of nanoparticle-contained graphene foam materials under uniaxial tension, MB Khan and C Wang and S Wang and SH Chen, COMPUTATIONAL MATERIALS SCIENCE, 206, 111277 (2022). (DOI: 10.1016/j.commatsci.2022.111277) (abstract)

Predicting Diffusion Coefficients of Binary and Ternary Supercritical Water Mixtures via Machine and Transfer Learning with Deep Neural Network, X Zhao and TF Luo and H Jin, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 61, 8542-8550 (2022). (DOI: 10.1021/acs.iecr.2c00017) (abstract)

Theoretical estimation of dielectric loss of oxide glasses using nonequilibrium molecular dynamics simulations, S Urata and H Hijiya and K Niwano and J Matsui, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 105, 4200-4207 (2022). (DOI: 10.1111/jace.18411) (abstract)

In situ ion irradiation of amorphous TiO2 nanotubes, C Yang and T Olsen and ML Lau and KA Smith and K Hattar and A Sen and YQ Wu and DW Hou and B Narayanan and M Long and JP Wharry and H Xiong, JOURNAL OF MATERIALS RESEARCH, 37, 1144-1155 (2022). (DOI: 10.1557/s43578-022-00516-2) (abstract)

Nanoscale Self-Wetting Driven Monatomization of Ag Nanoparticle for Excellent Photocatalytic Hydrogen Evolution, B Yan and Y He and GW Yang, SMALL, 18, 2107840 (2022). (DOI: 10.1002/smll.202107840) (abstract)

Unsupervised topological learning approach of crystal nucleation, S Becker and E Devijver and R Molinier and N Jakse, SCIENTIFIC REPORTS, 12, 3195 (2022). (DOI: 10.1038/s41598-022-06963-5) (abstract)

Multi-reward Reinforcement Learning Based Bond-Order Potential to Study Strain-Assisted Phase Transitions in Phosphorene, A Koneru and R Batra and S Manna and TD Loeffler and HR Chan and M Sternberg and A Avarca and H Singh and MJ Cherukara and SKRS Sankaranarayanan, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13, 1886-1893 (2022). (DOI: 10.1021/acs.jpclett.1c03551) (abstract)

Elastic response of polymer-nanoparticle composite sponges: Microscopic model for large deformations, A Sukumar and N Bachhar and A Chatterji and G Kumaraswamy, PHYSICAL REVIEW MATERIALS, 6, 025604 (2022). (DOI: 10.1103/PhysRevMaterials.6.025604) (abstract)

Elucidating Curvature-Capacitance Relationships in Carbon-Based Supercapacitors, J Seebeck and C Merlet and RH Meissner, PHYSICAL REVIEW LETTERS, 128, 086001 (2022). (DOI: 10.1103/PhysRevLett.128.086001) (abstract)

Unstable and Metastable Mesophases Can Assist in the Nucleation of Porous Crystals, AA Bertolazzo and D Dhabal and LJS Lopes and SK Walker and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 3776-3786 (2022). (DOI: 10.1021/acs.jpcc.1c10611) (abstract)

The Potential Energy Hotspot: Effects of Impact Velocity, Defect Geometry, and Crystallographic Orientation, BW Hamilton and MP Kroonblawd and A Strachan, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 3743-3755 (2022). (DOI: 10.1021/acs.jpcc.1c10226) (abstract)

Computational Prediction of Water Sorption in Facilitated Transport Membranes, XP Deng and Y Han and LC Lin and WSW Ho, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 3661-3670 (2022). (DOI: 10.1021/acs.jpcc.1c09259) (abstract)

Apatite-Graphene Interface Channel-Aided Rapid and Selective H-2 Permeation, R Kukobat and M Sakai and A Furuse and H Otsuka and H Tanaka and T Hayashi and M Matsukata and K Kaneko, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 3653-3660 (2022). (DOI: 10.1021/acs.jpcc.1c08928) (abstract)

Dissolution Amplification by Resonance and Cavitational Stimulation at Ultrasonic and Megasonic Frequencies, RA Arnold and SQ Dong and LW Tang and D Prentice and M Collin and JC Vega-Vila and A Hernandez and EC La Plante and K Ellison and A Kumar and S Srivastava and M Bauchy and D Simonetti and GN Sant, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 3432-3442 (2022). (DOI: 10.1021/acs.jpcc.1c10968) (abstract)

Molecular dynamics simulation of defect production in Fe due to irradiation, YT Chen and K Morishita, NUCLEAR MATERIALS AND ENERGY, 30, 101150 (2022). (DOI: 10.1016/j.nme.2022.101150) (abstract)

Nanoscratching-induced plastic deformation mechanism and tribology behavior of Cu/Ta bilayer and multilayer by a molecular dynamics study, JQ Shi and JY Wang and XB Yi and Y Lu and DP Hua and Q Zhou and XL Fan, APPLIED SURFACE SCIENCE, 586, 152775 (2022). (DOI: 10.1016/j.apsusc.2022.152775) (abstract)

Atomic-level study of 1011 deformation twinning in pure Ti and Ti-5at.% Al alloy, H Zhang and BQ Wei and XQ Ou and S Ni and HG Yan and M Song, INTERNATIONAL JOURNAL OF PLASTICITY, 153, 103273 (2022). (DOI: 10.1016/j.ijplas.2022.103273) (abstract)

Peierls-Nabarro modeling of twinning dislocations in fcc metals, SSR Pulagam and A Dutta, COMPUTATIONAL MATERIALS SCIENCE, 206, 111269 (2022). (DOI: 10.1016/j.commatsci.2022.111269) (abstract)

Second nearest-neighbor modified embedded atom method interatomic potentials for Na-M-Sn (M = Cu, Mn, Ni) ternary systems, Y Kim and BJ Lee, COMPUTATIONAL MATERIALS SCIENCE, 206, 111305 (2022). (DOI: 10.1016/j.commatsci.2022.111305) (abstract)

Structure of the TiO2_MgO-Al2O3 system: Insights from molecular dynamics simulations, HL Fan and YZ Zhu and ZF Xu and RX Wang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 584, 121482 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121482) (abstract)

Functionalized graphene origami metamaterials with tunable thermal conductivity, J Cai and E Estakhrianhaghighi and A Akbarzadeh, CARBON, 191, 610-624 (2022). (DOI: 10.1016/j.carbon.2022.02.008) (abstract)

A molecular dynamics study of mechanical properties of bioinspired functionally graded Cu-Ni alloy, Y Wang and KM Niu and L Wang and WJ Xia, MOLECULAR SIMULATION, 48, 662-671 (2022). (DOI: 10.1080/08927022.2022.2042532) (abstract)

Equilibrium phases and domain growth kinetics of calamitic liquid crystals, N Birdi and TL Underwood and NB Wilding and S Puri and V Banerjee, PHYSICAL REVIEW E, 105, 024706 (2022). (DOI: 10.1103/PhysRevE.105.024706) (abstract)

Exploring the Effects of Ionic Defects on the Stability of CsPbI3 with a Deep Learning Potential, WJ Yang and JJ Li and XL Chen and YJ Feng and CC Wu and ID Gates and ZY Gao and XL Ding and JX Yao and H Li, CHEMPHYSCHEM, 23, e202100841 (2022). (DOI: 10.1002/cphc.202100841) (abstract)

Size-dependent deformation mechanisms in copper gradient nano-grained structure: A molecular dynamics simulation, CY He and XF Yang and H Chen and Y Zhang and GJ Yuan and YF Jia and XC Zhang, MATERIALS TODAY COMMUNICATIONS, 31, 103198 (2022). (DOI: 10.1016/j.mtcomm.2022.103198) (abstract)

Collapse of helium-filled voids in extreme deformation: Dislocation mechanisms, RM Flanagan and MA Meyers and SM Valone and SJ Fensin, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 839, 142712 (2022). (DOI: 10.1016/j.msea.2022.142712) (abstract)

Inducing a topological transition in graphene nanoribbon superlattices by external strain, E Flores and JD Mella and E Aparicio and RI Gonzalez and C Parra and EM Bringa and F Munoz, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 7134-7143 (2022). (DOI: 10.1039/d2cp00038e) (abstract)

Higher Damping Capacities in Gradient Nanograined Metals, S Qian and YF Ni and Y Gong and F Yang and Q Tong, NANO LETTERS, 22, 1491-1496 (2022). (DOI: 10.1021/acs.nanolett.1c03600) (abstract)

Calcium silicate hydrate colloid at different humidities: Microstructure, deformation mechanism, and mechanical properties, CY Liang and Q Zheng and JY Jiang and PJM Monteiro and SF Li, ACTA MATERIALIA, 228, 117740 (2022). (DOI: 10.1016/j.actamat.2022.117740) (abstract)

In-depth analysis of reaction kinetics parameters of phenolic resin using molecular dynamics and unsupervised machine learning approach, AS Bhesania and P Kamboj and SA Peddakotla and R Kumar, COMPUTATIONAL MATERIALS SCIENCE, 206, 111215 (2022). (DOI: 10.1016/j.commatsci.2022.111215) (abstract)

Studying the soil column formation in soft soil improved by vacuum preloading via coupled scale-up CFD-DEM simulations, SN Xu and YZ Zhu and HT Cao and HL Sun and YQ Cai and J Wu, INTERNATIONAL JOURNAL FOR NUMERICAL AND ANALYTICAL METHODS IN GEOMECHANICS, 46, 1272-1291 (2022). (DOI: 10.1002/nag.3345) (abstract)

Diffusion of volatile organics and water in the epicuticular waxes of petunia petal epidermal cells, S Ray and BM Savoie and N Dudareva and JA Morgan, PLANT JOURNAL, 110, 658-672 (2022). (DOI: 10.1111/tpj.15693) (abstract)

Cooperative multivalent receptor binding promotes exposure of the SARS- CoV-2 fusion machinery core, AJ Pak and A Yu and ZL Ke and JAG Briggs and GA Voth, NATURE COMMUNICATIONS, 13, 1002 (2022). (DOI: 10.1038/s41467-022-28654-5) (abstract)

Principles for designing CO2 adsorption catalyst: Serving thermal conductivity as the determinant for reactivity, CZ He and HT Wang and L Fu and JR Huo and ZH Zheng and CX Zhao and M An, CHINESE CHEMICAL LETTERS, 33, 990-994 (2022). (DOI: 10.1016/j.cclet.2021.09.049) (abstract)

Sink versus tilt penetration into shaken dry granular matter: The role of the foundation, L Alonso-Llanes and G Sanchez-Colina and AJ Batista- Leyva and C Clement and E Altshuler and R Toussaint, PHYSICAL REVIEW E, 105, 024903 (2022). (DOI: 10.1103/PhysRevE.105.024903) (abstract)

Atomic-scale probing of heterointerface phonon bridges in nitride semiconductor, YH Li and RS Qi and RC Shi and JN Hu and ZT Liu and YW Sun and MQ Li and N Li and CL Song and L Wang and ZB Hao and Y Luo and QK Xue and XC Ma and P Gao, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 119, e2117027119 (2022). (DOI: 10.1073/pnas.2117027119) (abstract)

Effects of Coarse-Graining on Molecular Simulation of Craze Formation in Polymer Glass, JL Wang and PJIT t Veld and MO Robbins and T Ge, MACROMOLECULES, 55, 1267-1278 (2022). (DOI: 10.1021/acs.macromol.1c01969) (abstract)

Mechanical Size Effect of Freestanding Nanoconfined Polymer Films, GR Wang and F Najafi and K Ho and M Hamidinejad and T Cui and GC Walker and CV Singh and T Filleter, MACROMOLECULES, 55, 1248-1259 (2022). (DOI: 10.1021/acs.macromol.1c02270) (abstract)

Exploring Hf-Ta-O precipitation upon ablation of Hf-Ta-Si-C coating on C/C composites, MD Tong and CJ Chen and QG Fu and T Feng and WB Hou and JP Zhang and J Sun and L Zhou, JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 42, 2586-2596 (2022). (DOI: 10.1016/j.jeurceramsoc.2022.01.054) (abstract)

Tuning Interfacial Thermal Conductance Across Metal-Organic Semiconductor Interfaces by Mixing Self-Assembled Monolayers, HZ Fan and C Yang and XY Wang, ACS APPLIED ELECTRONIC MATERIALS, 4, 718-728 (2022). (DOI: 10.1021/acsaelm.1c01125) (abstract)

Mechanofluorescent Polymer Brush Surfaces that Spatially Resolve Surface Solvation, QA Besford and H Merlitz and S Schubotz and HS Yong and S Chae and MJ Schnepf and ACG Weiss and GK Auernhammer and JU Sommer and P Uhlmann and A Fery, ACS NANO, 16, 3383-3393 (2022). (DOI: 10.1021/acsnano.2c00277) (abstract)

Highly Negative Poisson's Ratio in Thermally Conductive Covalent Organic Frameworks, A Giri and AM Evans and MA Rahman and AJH McGaughey and PE Hopkins, ACS NANO, 16, 2843-2851 (2022). (DOI: 10.1021/acsnano.1c09833) (abstract)

Predictive Theoretical Framework for Dynamic Control of Bioinspired Hybrid Nanoparticle Self-Assembly, X Qi and YD Zhao and K Lachowski and J Boese and YF Cai and O Dollar and B Hellner and L Pozzo and J Pfaendtner and J Chun and F Baneyx and CJ Mundy, ACS NANO, 16, 1919-1928 (2022). (DOI: 10.1021/acsnano.1c04923) (abstract)

Multiscale analysis of crystalline defect formation in rapid solidification of pure aluminium and aluminium-copper alloys, T Pinomaa and M Lindroos and P Jreidini and M Haapalehto and K Ammar and L Wang and S Forest and N Provatas and A Laukkanen, PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 380, 20200319 (2022). (DOI: 10.1098/rsta.2020.0319) (abstract)

Nontrivial nanostructure, stress relaxation mechanisms, and crystallography for pressure-induced Si-I -> Si-II phase transformation, H Chen and VI Levitas and D Popov and N Velisavljevic, NATURE COMMUNICATIONS, 13, 982 (2022). (DOI: 10.1038/s41467-022-28604-1) (abstract)

Dynamic pull-in instability of multilayer graphene NEMSs: non-classical continuum model and molecular dynamics simulations, M Nikfar and E Taati and M Asghari, ACTA MECHANICA, 233, 991-1018 (2022). (DOI: 10.1007/s00707-021-03114-1) (abstract)

The influence of premixed interlayers on the reaction propagation in Al-Ni multilayers -An MD approach, F Schwarz and R Spolenak, JOURNAL OF APPLIED PHYSICS, 131, 075107 (2022). (DOI: 10.1063/5.0079035) (abstract)

Rapid boiling and subsequent cooling of water in ultra-thin vapor chamber: A molecular dynamics study, KL Luo and PF Ji, SURFACES AND INTERFACES, 29, 101794 (2022). (DOI: 10.1016/j.surfin.2022.101794) (abstract)

Anisotropic mechanical response, high negative thermal expansion, and outstanding dynamical stability of biphenylene monolayer revealed by machine-learning interatomic potentials, B Mortazavi and AV Shapeev, FLATCHEM, 32, 100347 (2022). (DOI: 10.1016/j.flatc.2022.100347) (abstract)

Anti-corrosion investigation of a new nitro veratraldehyde substituted imidazopyridine derivative Schiff base on mild steel surface in hydrochloric acid medium: Experimental, computational, surface morphological analysis, V Shenoy and PP Venugopal and PDR Kumari and D Chakraborty, MATERIALS CHEMISTRY AND PHYSICS, 281, 125855 (2022). (DOI: 10.1016/j.matchemphys.2022.125855) (abstract)

Atomic insights into the combustion behavior of Al nano-droplets with H2O vapor at high temperature, Y Zhao and DX Ma and FQ Zhao and SY Xu and XH Ju, APPLIED SURFACE SCIENCE, 586, 152777 (2022). (DOI: 10.1016/j.apsusc.2022.152777) (abstract)

Small molecule diffusion in poly-(olygo ethylene glycol methacrylate) based hydrogels studied by fluorescence correlation spectroscopy, K Piechocki and K Koynov and J Piechocka and K Chamerski and J Filipecki and P Maczugowska and M Kozanecki, POLYMER, 244, 124628 (2022). (DOI: 10.1016/j.polymer.2022.124628) (abstract)

Correlation between plastic rearrangements and local structure in a cyclically driven glass, S Mitra and S Marin-Aguilar and S Sastry and F Smallenburg and G Foffi, JOURNAL OF CHEMICAL PHYSICS, 156, 074503 (2022). (DOI: 10.1063/5.0077851) (abstract)

High-pressure phase behaviors of titanium dioxide revealed by a Delta- learning potential, JG Lee and CJ Pickard and BQ Cheng, JOURNAL OF CHEMICAL PHYSICS, 156, 074106 (2022). (DOI: 10.1063/5.0079844) (abstract)

Effects of parameters on titanium nitride formation at atomic level, YA Lv and D Chen, MODERN PHYSICS LETTERS B, 36, 2150583 (2022). (DOI: 10.1142/S0217984921505837) (abstract)

Molecular dynamics simulation of swelling properties of Ca- montmorillonite at high temperatures, YF Yang and JZ Wang and XY Shang and T Wang and SY Sun, ACTA PHYSICA SINICA, 71, 043102 (2022). (DOI: 10.7498/aps.71.20211565) (abstract)

Mechanism of graphene oxide laser reduction at ambient conditions: Experimental and ReaxFF study, ND Orekhov and JV Bondareva and DO Potapov and PV Dyakonov and ON Dubinin and MA Tarkhov and GD Diudbin and KI Maslakov and MA Logunov and DG Kvashnin and SA Evlashin, CARBON, 191, 546-554 (2022). (DOI: 10.1016/j.carbon.2022.02.018) (abstract)

Assessing the critical role of Re and Co addition in flow stress of Ni- based single-crystal superalloy: A molecular dynamics study, SL Liu and HJ Yang, MATERIALS TODAY COMMUNICATIONS, 31, 103296 (2022). (DOI: 10.1016/j.mtcomm.2022.103296) (abstract)

Scaling for the inverse thickness dependence of specific penetration energy in polymer thin film impact tests, YW Zhu and A Giuntoli and N Hansoge and ZQ Lin and S Keten, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 161, 104808 (2022). (DOI: 10.1016/j.jmps.2022.104808) (abstract)

Surface Diffusion Is Controlled by Bulk Fragility across All Glass Types, YH Li and A Annamareddy and D Morgan and Z Yu and B Wang and CR Cao and JH Perepezko and MD Ediger and PM Voyles and L Yu, PHYSICAL REVIEW LETTERS, 128, 075501 (2022). (DOI: 10.1103/PhysRevLett.128.075501) (abstract)

Intrinsic structure perspective for MIPS interfaces in two-dimensional systems of active Brownian particles, E Chacon and F Alarcon and J Ramirez and P Tarazona and C Valeriani, SOFT MATTER, 18, 2646-2653 (2022). (DOI: 10.1039/d1sm01493e) (abstract)

Molecular dynamics study on the strengthening mechanisms of Cr-Fe-Co-Ni high-entropy alloys based on the generalized stacking fault energy, A Jarlov and WM Ji and ZG Zhu and YY Tian and R Babicheva and R An and HL Seet and MLS Nai and K Zhou, JOURNAL OF ALLOYS AND COMPOUNDS, 905, 164137 (2022). (DOI: 10.1016/j.jallcom.2022.164137) (abstract)

Towards a comprehensive optimization of dielectric and viscoelastic performance of poly(ethylene-co-methyl acrylate) through chain sequence regulation, K Liu and H Qin and M Tian and LQ Zhang and JG Mi, POLYMER, 243, 124657 (2022). (DOI: 10.1016/j.polymer.2022.124657) (abstract)

Mechanical alloying in the Co-Fe-Ni powder mixture: Experimental study and molecular dynamics simulation, AS Rogachev and A Fourmont and DY Kovalev and SG Vadchenko and NA Kochetov and NF Shkodich and F Baras and O Politano, POWDER TECHNOLOGY, 399, 117187 (2022). (DOI: 10.1016/j.powtec.2022.117187) (abstract)

Atomic study on deformation behaviors of crystal-glass nanocomposite with a typical hierarchical structure, KF Gan and DS Yan and YJ Huang, COMPUTATIONAL MATERIALS SCIENCE, 206, 111287 (2022). (DOI: 10.1016/j.commatsci.2022.111287) (abstract)

Dynamic self-assembly of active particles in liquid crystals, RF de Souza and S Zaccheroni and M Ricci and C Zannoni, JOURNAL OF MOLECULAR LIQUIDS, 352, 118692 (2022). (DOI: 10.1016/j.molliq.2022.118692) (abstract)

Utilizing twin interfaces to reduce lattice thermal conductivity of superlattice, YG Liu and JW Zhang and GL Ren and A Chernatynskiy, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 189, 122700 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.122700) (abstract)

Dissipation and adhesion hysteresis between (010) forsterite surfaces using molecular-dynamics simulation and the Jarzynski equality, BD Doan and PK Schelling, COMPUTATIONAL MATERIALS SCIENCE, 206, 111259 (2022). (DOI: 10.1016/j.commatsci.2022.111259) (abstract)

Formation of Linear Oligomers in Solid Electrolyte Interphase via Two- Electron Reduction of Ethylene Carbonate, Y Liu and Y Wu and QT Sun and BY Ma and PP Yu and L Xu and M Xie and H Yang and T Cheng, ADVANCED THEORY AND SIMULATIONS, 5, 2100612 (2022). (DOI: 10.1002/adts.202100612) (abstract)

The Shock Response and Spall Mechanism of Mg-Al-Zn Alloy: Molecular Dynamics Study, XY Yang and S Xu and LS Liu, ACTA MECHANICA SOLIDA SINICA, 35, 495-503 (2022). (DOI: 10.1007/s10338-021-00301-4) (abstract)

Length scale effect on the buckling behavior of a graphene sheets using modified couple stress theory and molecular dynamics method, F Sha'bani and S Rash-Ahmadi, ACTA MECHANICA, 233, 943-960 (2022). (DOI: 10.1007/s00707-022-03156-z) (abstract)

Anisotropic Elastic Properties of Montmorillonite With Different Layer Charge Densities and Layer Charge Distributions Through Molecular Dynamic Simulation, XY Wang and TC Han and LY Fu, FRONTIERS IN EARTH SCIENCE, 10, 854816 (2022). (DOI: 10.3389/feart.2022.854816) (abstract)

Moire induced topology and flat bands in twisted bilayer WSe2: A first- principles study, S Kundu and MH Naik and HR Krishnamurthy and M Jain, PHYSICAL REVIEW B, 105, L081108 (2022). (DOI: 10.1103/PhysRevB.105.L081108) (abstract)

Enhanced skin penetration of berberine from proniosome gel attenuates pain and inflammation in a mouse model of osteoarthritis, CK Lee and SP Zhang and G Venkatesan and Irsan and SY Chong and JW Wang and WJ Goh and T Panczyk and YZ Tay and J Hu and WK Ng and MG Wacker and WS Toh and G Pastorin, BIOMATERIALS SCIENCE, 10, 1752-1764 (2022). (DOI: 10.1039/d1bm01733k) (abstract)

Study on the effects of H on the plastic deformation behavior of grain boundaries in Nickle by MD simulation, JW Chen and YX Zhu and MS Huang and L Zhao and S Liang and SL Yuan and ZH Li, MATERIALS & DESIGN, 215, 110472 (2022). (DOI: 10.1016/j.matdes.2022.110472) (abstract)

A Step in Carbon Capture from Wet Gases: Understanding the Effect of Water on CO2 Adsorption and Diffusion in UiO-66, Y Magnin and E Dirand and A Orsikowsky and M Plainchault and V Pugnet and P Cordier and PL Llewellyn, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 3211-3220 (2022). (DOI: 10.1021/acs.jpcc.1c09914) (abstract)

Adsorption of Polymer-Tethered Particles on Solid Surfaces, T Staszewski and M Borowko and P Boguta, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 1341-1351 (2022). (DOI: 10.1021/acs.jpcb.1c10418) (abstract)

How Grain Boundaries and Interfacial Electrostatic Interactions Modulate Water Desalination via Nanoporous Hexagonal Boron Nitride, BB Sharma and AG Rajan, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 1284-1300 (2022). (DOI: 10.1021/acs.jpcb.1c09287) (abstract)

Multi-scale modelling of rafting behaviour under complex stress states for Ni3Al superalloys, RZ Li and B Xie and XG Yang and YS Fan and YT Sun and DQ Shi, INTERNATIONAL JOURNAL OF PLASTICITY, 152, 103255 (2022). (DOI: 10.1016/j.ijplas.2022.103255) (abstract)

Deformation twinning in single-crystal Mg under high strain rate tensile loading: A time-resolved X-ray diffraction study, YX Li and JW Huang and D Fan and L Lu and BB Zhang and T Zhong and B Dai and SW Zhang and Y Tao and YY Zhang and S Chen and SN Luo, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 220, 107106 (2022). (DOI: 10.1016/j.ijmecsci.2022.107106) (abstract)

A reactive force field molecular dynamics study on the inception mechanism of titanium tetraisopropoxide (TTIP) conversion to titanium clusters, DY Hou and MY Feng and JL Wei and Y Wang and ACT van Duin and KH Luo, CHEMICAL ENGINEERING SCIENCE, 252, 117496 (2022). (DOI: 10.1016/j.ces.2022.117496) (abstract)

A physiochemical model for the combustion of aluminum nano-agglomerates in high-speed flows, QZ Chu and XY Chang and DP Chen, COMBUSTION AND FLAME, 237, 111739 (2022). (DOI: 10.1016/j.combustflame.2021.111739) (abstract)

Elucidating the influence of structure and Ag+ -Na+ ion-exchange on crack-resistance and ionic conductivity of Na3Al1.8Si1.65 P-1.8 O-12 glass electrolyte, SR Keshri and I Mandal and S Ganisetti and S Kasimuthumaniyan and R Kumar and A Gaddam and A Shelke and TG Ajithkumar and NN Gosvami and NMA Krishnan and AR Allu, ACTA MATERIALIA, 227, 117745 (2022). (DOI: 10.1016/j.actamat.2022.117745) (abstract)

Neural network potential for Zr-Rh system by machine learning, K Xie and C Qiao and H Shen and RY Yang and M Xu and C Zhang and YX Zheng and RJ Zhang and LY Chen and KM Ho and CZ Wang and SY Wang, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 075402 (2022). (DOI: 10.1088/1361-648X/ac37dc) (abstract)

Anisotropic thermal conductivity and corrugated patterns in single- layer black phosphorus nanoribbon subjected to shear loading: a molecular dynamics study, M Mahnama and M Meshkinghalam and M Ozmaian, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 075403 (2022). (DOI: 10.1088/1361-648X/ac3868) (abstract)

Atomic diffusion at the Ni-Ti liquid interface using molecular dynamics simulations, R Arifin and Y Winardi and YA Wicaksono and L Poriwikawa and Darminto and A Selamat and WT Putra and M Malyadi, CANADIAN METALLURGICAL QUARTERLY, 61, 359-365 (2022). (DOI: 10.1080/00084433.2022.2039869) (abstract)

Oxygen-Terminated Nb2CO2 MXene with Interfacial Self-Assembled COF as a Bifunctional Catalyst for Durable Zinc-Air Batteries, H Zong and WC Liu and MS Li and SJ Gong and K Yu and ZQ Zhu, ACS APPLIED MATERIALS & INTERFACES, 14, 10738-10746 (2022). (DOI: 10.1021/acsami.1c25264) (abstract)

Enzymatic recycling of polymacrolactones, A Martinez-Cutillas and S Leon and S Oh and AM de Ilarduya, POLYMER CHEMISTRY, 13, 1586-1595 (2022). (DOI: 10.1039/d1py01721g) (abstract)

Complete inhibition of a polyol nucleation by a micromolar biopolymer additive, X Wen and S Wang and R Ramji and LO Butler and Y Bagdagulyan and A Kishishita and JA Golen and AL Rheingold and SK Kim and WA Goddard and TA Pascal, CELL REPORTS PHYSICAL SCIENCE, 3, 100723 (2022). (DOI: 10.1016/j.xcrp.2021.100723) (abstract)

Classification for transmission electron microscope images from different amorphous states using persistent homology, F Uesugi and M Ishii, MICROSCOPY, 71, 161-168 (2022). (DOI: 10.1093/jmicro/dfac008) (abstract)

Reactive force field (ReaxFF) molecular dynamics investigation of bituminous coal combustion under oxygen-deficient conditions, Y Xiao and JF Zeng and JW Liu and X Lu and CM Shu, FUEL, 318, 123583 (2022). (DOI: 10.1016/j.fuel.2022.123583) (abstract)

Demonstration of reinforcement in polymer composite with rings penetrating the diamond-lattice network, K Hagita and T Murashima and H Jinnai, POLYMER, 243, 124637 (2022). (DOI: 10.1016/j.polymer.2022.124637) (abstract)

Thermal decomposition of phosphonium salicylate and phosphonium benzoate ionic liquids, A Khajeh and MH Rahman and T Liu and P Panwar and PL Menezes and A Martini, JOURNAL OF MOLECULAR LIQUIDS, 352, 118700 (2022). (DOI: 10.1016/j.molliq.2022.118700) (abstract)

Development and application of a uranium mononitride (UN) potential: Thermomechanical properties and Xe diffusion, V Kocevski and MWD Cooper and AJ Claisse and DA Andersson, JOURNAL OF NUCLEAR MATERIALS, 562, 153553 (2022). (DOI: 10.1016/j.jnucmat.2022.153553) (abstract)

Quantitative Determination of Native Point-Defect Concentrations at the ppm Level in Un-Doped BaSnO3 Thin Films, KS Belthle and UN Gries and MP Mueller and D Kemp and A Prakash and MA Rose and JM Borgers and B Jalan and F Gunkel and RA De Souza, ADVANCED FUNCTIONAL MATERIALS, 32, 2113023 (2022). (DOI: 10.1002/adfm.202113023) (abstract)

Fracture toughness of single layer boronitrene sheet using MD simulations, MQ Le and RC Batra, COMPUTATIONAL MATERIALS SCIENCE, 203, 111150 (2022). (DOI: 10.1016/j.commatsci.2021.111150) (abstract)

Deformation behaviour of Cu and Cu-Al in the dislocation starved regime: A molecular dynamics study, G Kamalakshi and P Pant and MP Gururajan, COMPUTATIONAL MATERIALS SCIENCE, 203, 111087 (2022). (DOI: 10.1016/j.commatsci.2021.111087) (abstract)

Atomistic simulation of martensite microstructural evolution during temperature driven beta -> alpha transition in pure titanium, C Baruffi and A Finel and Y Le Bouar and B Bacroix and OU Salman, COMPUTATIONAL MATERIALS SCIENCE, 203, 111057 (2022). (DOI: 10.1016/j.commatsci.2021.111057) (abstract)

Structural phase transitions in SrTiO3 from deep potential molecular dynamics, R He and HY Wu and LF Zhang and XX Wang and FJ Fu and S Liu and ZC Zhong, PHYSICAL REVIEW B, 105, 064104 (2022). (DOI: 10.1103/PhysRevB.105.064104) (abstract)

Molecular dynamic modelling of the combined influence from strain rate and temperature at tensile loading of nanosized single crystal Cu beams, P Hansson and A Ahadi and S Melin, MATERIALS TODAY COMMUNICATIONS, 31, 103277 (2022). (DOI: 10.1016/j.mtcomm.2022.103277) (abstract)

Deformation characteristics of nanolayered dual-phase CrCoNi medium- entropy alloy nanowires, ZW Bai and T Fu and SY Weng and YB Zhao and XH Peng, MATERIALS TODAY COMMUNICATIONS, 31, 103273 (2022). (DOI: 10.1016/j.mtcomm.2022.103273) (abstract)

Noble metal alloy thin films by atomic layer deposition and rapid Joule heating, YY Guo and YM Zou and CY Cheng and LY Wang and RI Made and R Goei and KW Tan and SZ Li and AIY Tok, SCIENTIFIC REPORTS, 12, 2522 (2022). (DOI: 10.1038/s41598-022-06595-9) (abstract)

Chirality-Dependent Mechanical Properties of Bundles and Thin Films Composed of Covalently Cross-Linked Carbon Nanotubes, KW Kayang and A Banna and AN Volkov, LANGMUIR, 38, 1977-1994 (2022). (DOI: 10.1021/acs.langmuir.1c02632) (abstract)

Comparative study on the thermal decomposition of structural isomers: Pyrazole and imidazole energetic materials, SF Zhu and W Yang and Q Gan and NAS Cheng and CG Feng, MATERIALS CHEMISTRY AND PHYSICS, 278, 125607 (2022). (DOI: 10.1016/j.matchemphys.2021.125607) (abstract)

Molecular methods for assessing the morphology, topology, and performance of polyamide membranes, R Vickers and TM Weigand and CT Miller and O Coronell, JOURNAL OF MEMBRANE SCIENCE, 644, 120110 (2022). (DOI: 10.1016/j.memsci.2021.120110) (abstract)

Homogeneous nucleation of dislocations in copper: Theory and approximate description based on molecular dynamics and artificial neural networks, AE Mayer and VS Krasnikov, COMPUTATIONAL MATERIALS SCIENCE, 206, 111266 (2022). (DOI: 10.1016/j.commatsci.2022.111266) (abstract)

Cycle deformation enabled controllable mechanical polarity of bulk metallic glasses, BS Shang and WH Wang and PF Guan, ACTA MATERIALIA, 225, 117557 (2022). (DOI: 10.1016/j.actamat.2021.117557) (abstract)

Hall-Petch strengthening limit through partially active segregation in nanocrystalline Ag-Cu alloys, F Sansoz and X Ke, ACTA MATERIALIA, 225, 117560 (2022). (DOI: 10.1016/j.actamat.2021.117560) (abstract)

Heteroepitaxy of FCC-on-FCC systems of large misfit, P Wynblatt and D Chatain and U Dahmen, ACTA MATERIALIA, 225, 117550 (2022). (DOI: 10.1016/j.actamat.2021.117550) (abstract)

Experimental decoding of grain boundary-based plastic deformation, YP Wu and YJ Zhang and LQ Shui and JS Wu and Z Liu, ACTA MATERIALIA, 225, 117534 (2022). (DOI: 10.1016/j.actamat.2021.117534) (abstract)

Molecular insights into charged nanofiltration membranes: Structure, water transport, and water diffusion, SW Liu and S Ganti-Agrawal and S Keten and RM Lueptow, JOURNAL OF MEMBRANE SCIENCE, 644, 120057 (2022). (DOI: 10.1016/j.memsci.2021.120057) (abstract)

Gas sorption and diffusion in perfluoro(butenyl vinyl ether) based perfluoropolymeric membranes, MA El-Okazy and L Liu and MH Abdellah and E Goudeli and SE Kentish, JOURNAL OF MEMBRANE SCIENCE, 644, 120095 (2022). (DOI: 10.1016/j.memsci.2021.120095) (abstract)

Molecular dynamics simulation of the evaporation of liquid sodium film in the presence of non-condensable gas, ZT Wang and RY Han and KL Guo and CL Wang and DL Zhang and WX Tian and SZ Qiu and GH Su, ANNALS OF NUCLEAR ENERGY, 170, 109005 (2022). (DOI: 10.1016/j.anucene.2022.109005) (abstract)

Diffusion coefficients of carbon, oxygen and nitrogen in silicon melt, JP Luo and CY Zhou and QH Li and YJ Cheng and LJ Liu, JOURNAL OF CRYSTAL GROWTH, 580, 126476 (2022). (DOI: 10.1016/j.jcrysgro.2021.126476) (abstract)

Microscopic molecular insights into clathrate methane hydrates dissociation in a flowing system, B Liao and JT Wang and XP Han and R Wang and KH Lv and YJ Bai and HY Jiang and ZH Shao and YD Wang and JS Sun, CHEMICAL ENGINEERING JOURNAL, 430, 133098 (2022). (DOI: 10.1016/j.cej.2021.133098) (abstract)

Phase equilibria and stability boundaries in a two-component Lennard- Jones mixture, VM Bryukhanov and VG Baidakov, FLUID PHASE EQUILIBRIA, 557, 113413 (2022). (DOI: 10.1016/j.fluid.2022.113413) (abstract)

Elasticity in crystals with a high density of local defects: Insights from ultra-soft colloids, S Ganguly and GP Shrivastav and SC Lin and J Haring and R Haussmann and G Kahl and M Oettel and M Fuchs, JOURNAL OF CHEMICAL PHYSICS, 156, 064501 (2022). (DOI: 10.1063/5.0073624) (abstract)

Critical assessment of machine-learned repulsive potentials for the density functional based tight-binding method: A case study for pure silicon, D Bissuel and T Albaret and TA Niehaus, JOURNAL OF CHEMICAL PHYSICS, 156, 064101 (2022). (DOI: 10.1063/5.0081159) (abstract)

Molecular Dynamics Study of Anisotropic Shock Response in Mono-and Bicrystalline Boron Nitride Nanosheets: Implications for Shock-Resistant Solid-State Devices, A Chaurasia and A Parashar, ACS APPLIED NANO MATERIALS (2022). (DOI: 10.1021/acsanm.1c04483) (abstract)

Impact of confinement and polarizability on dynamics of ionic liquids, J Gaeding and G Tocci and M Busch and P Huber and RH Meissner, JOURNAL OF CHEMICAL PHYSICS, 156, 064703 (2022). (DOI: 10.1063/5.0077408) (abstract)

Heat-current filtering for Green-Kubo and Helfand-moment molecular dynamics predictions of thermal conductivity: Application to the organic crystal beta-HMX, A Pereverzev and T Sewell, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 188, 122647 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.122647) (abstract)

Atomic-scale insights into the colossal barocaloric effects of neopentyl glycol plastic crystals, FB Li and M Li and C Niu and H Wang, APPLIED PHYSICS LETTERS, 120, 073902 (2022). (DOI: 10.1063/5.0081930) (abstract)

Yielding transition of a two dimensional glass former under athermal cyclic shear deformation, H Bhaumik and G Foffi and S Sastry, JOURNAL OF CHEMICAL PHYSICS, 156, 064502 (2022). (DOI: 10.1063/5.0085064) (abstract)

Effect of interfacial atomic mixing on the thermal conductivity of multi-layered stacking structure, YG Liu and XQ Xue and GL Ren and A Chernatynskiy, JOURNAL OF APPLIED PHYSICS, 131, 064301 (2022). (DOI: 10.1063/5.0078669) (abstract)

Moire bands in twisted trilayer black phosphorene: effects of pressure and electric field, E Wang and XL Zou, NANOSCALE, 14, 3758-3767 (2022). (DOI: 10.1039/d1nr07736h) (abstract)

Shock-induced spallation in a nanocrystalline high-entropy alloy: An atomistic study, D Thuermer and N Gunkelmann, JOURNAL OF APPLIED PHYSICS, 131, 065902 (2022). (DOI: 10.1063/5.0082199) (abstract)

A Combined Atomistic-Continuum Study on the Unfaulting of Single and Multi-layer Interstitial Dislocation Loops in Irradiated FCC and HCP Metals, C Chen and J Song, INTERNATIONAL JOURNAL OF PLASTICITY, 152, 103231 (2022). (DOI: 10.1016/j.ijplas.2022.103231) (abstract)

Coherent and incoherent phonon thermal transport in group-III nitride monolayer superlattices with Tersoff type interatomic potential, Y Karaaslan, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 140, 115176 (2022). (DOI: 10.1016/j.physe.2022.115176) (abstract)

Effect of interatomic potential on modelling fracture behavior in hcp titanium: a molecular dynamics study, L Chang and XR Liu and JL Zhao and CY Zhou, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 17, 2118-2133 (2022). (DOI: 10.1016/j.jmrt.2022.01.122) (abstract)

Mechanical influence of graphene oxide in the interface between calcium silicate hydrate and quartz: A molecular dynamics study, MZ Benzhi and PY Wang and SZ Li and ZQ Wang, CONSTRUCTION AND BUILDING MATERIALS, 325 (2022). (DOI: 10.1016/j.conbuildmat.2022.126597) (abstract)

Diglyme-based electrolytes boosting high-rate and stable sodium-ion storage for three-dimensional VS4/Reduced graphene oxide hybrid anodes, C Zheng and YW Chen and XC Xu and QW Lin and HY Wang and Q Xue and BQ Jian and Z Guo and W Lv, JOURNAL OF POWER SOURCES, 526, 231098 (2022). (DOI: 10.1016/j.jpowsour.2022.231098) (abstract)

Modelling of edge plasma dynamics with active wall boundary conditions, MV Umansky and RD Smirnov and WR Elwasif and SI Krasheninnikov, CONTRIBUTIONS TO PLASMA PHYSICS, 62, e202100156 (2022). (DOI: 10.1002/ctpp.202100156) (abstract)

Is hydrogen diffusion in amorphous metals non-Arrhenian, CG Tang and G Sun and Y Liu, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 47, 9627-9634 (2022). (DOI: 10.1016/j.ijhydene.2022.01.023) (abstract)

Microscopic understanding of exceptional orientation-dependent tensile and fracture responses of two-dimensional transition-metal carbides, YI Jhon and IK Han and JH Lee and YM Jhon, APPLIED SURFACE SCIENCE, 585, 152557 (2022). (DOI: 10.1016/j.apsusc.2022.152557) (abstract)

Genesis of an Fe5C2@Fe3O4 core/shell structure during CO carburization of metallic iron nanoparticles, LW Niu and X Liu and X Zhou and CF Huo and J Xu and XD Wen and JW Niemantsverdriet and Y Yang and YW Li, JOURNAL OF CATALYSIS, 407, 97-103 (2022). (DOI: 10.1016/j.jcat.2022.01.029) (abstract)

Numerical study of the effects of Brownian motion and interfacial layer on the viscosity of nanofluid (Au-H2O), H Loulijat and H Moustabchir, JOURNAL OF MOLECULAR LIQUIDS, 350, 118221 (2022). (DOI: 10.1016/j.molliq.2021.118221) (abstract)

Molecular dynamics simulation to explore the impact of wax crystal on the formation of methane hydrate, Z Li and B Liu and YH Gong and GJ Chen and TD Li, JOURNAL OF MOLECULAR LIQUIDS, 350, 118229 (2022). (DOI: 10.1016/j.molliq.2021.118229) (abstract)

Theoretical estimation of temperature-dependent radiation properties of molten solar salt using molecular dynamics and first principles, ZH Ruan and P Gao and Y Yuan and HP Tan, ENERGY, 246, 123379 (2022). (DOI: 10.1016/ (abstract)

SISSO-assisted prediction and design of mechanical properties of porous graphene with a uniform nanopore array, AR Wei and H Ye and ZL Guo and J Xiong, NANOSCALE ADVANCES, 4, 1455-1463 (2022). (DOI: 10.1039/d1na00457c) (abstract)

Tuning thermal conductivity of surface-initiated polymer brushes, WH Sha and HZ Wang and FL Guo, JOURNAL OF MATERIALS SCIENCE, 57, 5346-5357 (2022). (DOI: 10.1007/s10853-022-06945-y) (abstract)

Study Mullins effect of polyurethane reinforcement with halloysite nanotube by molecular dynamics simulation, MH Pebdani, JOURNAL OF ELASTOMERS AND PLASTICS, 54, 659-675 (2022). (DOI: 10.1177/00952443211060407) (abstract)

Co-Doping Strategies to Improve the Electrochemical Properties of LixMn2O4 Cathodes for Li-Ion Batteries, R Tyagi and A Lanjan and S Srinivasan, CHEMELECTROCHEM, 9, e202101626 (2022). (DOI: 10.1002/celc.202101626) (abstract)

Extraction of Thermal Properties of Organic Ablative Materials Using Molecular Dynamics Simulations, AS Bhesania and KK Kammara and R Kumar and VK Arghode, JOURNAL OF THERMOPHYSICS AND HEAT TRANSFER, 36, 824-835 (2022). (DOI: 10.2514/1.T6463) (abstract)

Hugoniot elastic limit of single-crystal tantalum at normal and elevated temperatures subjected to extreme strain rates, A Singla and A Ray, PHYSICAL REVIEW B, 105, 064102 (2022). (DOI: 10.1103/PhysRevB.105.064102) (abstract)

Mechanical properties and damage analysis of S-glass: A reactive molecular dynamics study, J Yeon and SC Chowdhury and JW Gillespie, COMPOSITES PART B-ENGINEERING, 234, 109706 (2022). (DOI: 10.1016/j.compositesb.2022.109706) (abstract)

Kinetics and nucleation dynamics in ion-seeded atomic clusters, MG Rozman and M Bredice and J Smucker and HR Sadeghpour and D Vrinceanu and R Cote and V Kharchenko, PHYSICAL REVIEW A, 105, 022807 (2022). (DOI: 10.1103/PhysRevA.105.022807) (abstract)

Surface tension and super-stoichiometric surface enrichment in two- component biomolecular condensates, AGT Pyo and YJ Zhang and NS Wingreen, ISCIENCE, 25, 103852 (2022). (DOI: 10.1016/j.isci.2022.103852) (abstract)

Molecular investigation on CO2-CH4 displacement and kerogen deformation in enhanced shale gas recovery, J Wu and PY Huang and F Maggi and LM Shen, FUEL, 315, 123208 (2022). (DOI: 10.1016/j.fuel.2022.123208) (abstract)

Large-scale simulation of graphene and structural superlubricity with improved smoothed molecular dynamics method, S Wang and LY Zhao and Y Liu, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 392, 114644 (2022). (DOI: 10.1016/j.cma.2022.114644) (abstract)

Thermal energy evolution and mechanical deformation of monocrystalline yttria-stabilized zirconia nanoparticles in aerosol deposition processes, GY Song and H Yang and C Hogan, APPLIED SURFACE SCIENCE, 585, 152603 (2022). (DOI: 10.1016/j.apsusc.2022.152603) (abstract)

A simple predictor of interface orientation of fluids of disk-like anisotropic particles and its implications for organic semiconductors, BJ Boehm and DM Huang, SOFT MATTER, 18, 1843-1857 (2022). (DOI: 10.1039/d2sm00026a) (abstract)

In Situ TEM Observation and MD Simulation of Frank Partial Dislocation Climbing in Al-Cu Alloy, J Chen and K Yoshida and T Suzudo and Y Shimada and K Inoue and TJ Konno and Y Nagai, MATERIALS TRANSACTIONS, 63, 468-474 (2022). (DOI: 10.2320/matertrans.MT-M2021233) (abstract)

Atomic-level investigation on the oxidation efficiency and corrosion resistance of lithium enhanced by the addition of two dimensional materials, MH Rahman and EH Chowdhury and S Hong, RSC ADVANCES, 12, 5458-5465 (2022). (DOI: 10.1039/d1ra07659k) (abstract)

Atomic mechanism of near threshold fatigue crack growth in vacuum, MJ Zhao and WJ Gu and DH Warner, NATURE COMMUNICATIONS, 13, 812 (2022). (DOI: 10.1038/s41467-022-28481-8) (abstract)

Dissolving salt is not equivalent to applying a pressure on water, CY Zhang and SW Yue and AZ Panagiotopoulos and ML Klein and XF Wu, NATURE COMMUNICATIONS, 13, 822 (2022). (DOI: 10.1038/s41467-022-28538-8) (abstract)

EDL structure of ionic liquid-MXene-based supercapacitor and hydrogen bond role on the interface: a molecular dynamics simulation investigation, ZY Wang and JW Chen and Y Li and K Dong and YH Yu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 5903-5913 (2022). (DOI: 10.1039/d1cp05355h) (abstract)

Thermal Friction Enhancement in Zwitterionic Monolayers, MM Gianetti and R Guerra and A Vanossi and M Urbakh and N Manini, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 2797-2805 (2022). (DOI: 10.1021/acs.jpcc.1c09542) (abstract)

Deformation mechanisms of TRIP-TWIP medium-entropy alloys via molecular dynamics simulations, ZM Pan and Y Fu and Y Wei and XB Yan and H Luo and XG Li, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 219, 107098 (2022). (DOI: 10.1016/j.ijmecsci.2022.107098) (abstract)

Structural and dynamic analyses of CH4-C2H6-CO2 hydrates using thermodynamic modeling and molecular dynamic simulation, RY Zheng and ZX Wang and XL Li and ZQ Fan and S Negahban, JOURNAL OF CHEMICAL THERMODYNAMICS, 169, 106749 (2022). (DOI: 10.1016/j.jct.2022.106749) (abstract)

Energy and power performances of binary mixtures of ionic liquids in planar and porous electrodes by molecular dynamics simulations, PHL Ferreira and AM Sampaio and LJA Siqueira, ELECTROCHIMICA ACTA, 410, 139982 (2022). (DOI: 10.1016/j.electacta.2022.139982) (abstract)

Tuning electrolyte solvation structures to enable stable aqueous Al/MnO2 battery, Y Xu and JL Ma and TL Jiang and HH Ding and WP Wang and MM Wang and XH Zheng and JF Sun and Y Yuan and MY Chuai and N Chen and ZY Li and HL Hu and W Chen, ENERGY STORAGE MATERIALS, 47, 113-121 (2022). (DOI: 10.1016/j.ensm.2022.01.060) (abstract)

Continuous Stiffness Measurements and Nanoindentation Studies of bcc Mo: An Atomistic Approach, A Ullah and QY Wang and YS Song and MM Azeem and M Ado and M Sohail, TRANSACTIONS OF THE INDIAN INSTITUTE OF METALS, 75, 1555-1561 (2022). (DOI: 10.1007/s12666-022-02524-6) (abstract)

Producing light, strong foam glass under a low sintering temperature with insights from molecular simulations, CX Zhai and J Zhang and Y Zhong and X Tao and MC Wang and YM Zhu and JJ Yeo, JOURNAL OF NON- CRYSTALLINE SOLIDS, 582, 121447 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121447) (abstract)

Phonon Thermal Transport in Silicene/Graphene Heterobilayer Nanostructures: Effect of Interlayer Interactions, JS Zhou and HP Li and HK Tang and L Shao and K Han and XP Shen, ACS OMEGA, 7 (2022). (DOI: 10.1021/acsomega.1c05932) (abstract)

Experimental and molecular dynamics examination of the interface interaction between magnesium oxide and magnetite in a high temperature oxidation environment, YZ Wang and JL Zhang and HQ Jiang and CY Xu and ZJ Liu and RS Xu and ZH Chen, MATERIALS & DESIGN, 215, 110434 (2022). (DOI: 10.1016/j.matdes.2022.110434) (abstract)

Defect formation and bending properties in graphite under He atom implantation investigated by molecular dynamics method, XH Long and W Setyawan and KP Tai and Y Liu and MS Yu and ZQ Wang and N Gao and XL Wang, CARBON, 191, 350-361 (2022). (DOI: 10.1016/j.carbon.2022.01.059) (abstract)

Finite temperature mechanics of multilayer 2D materials, Y Chen and WG Ouyang and K Zhou and HS Qin and YL Liu, EXTREME MECHANICS LETTERS, 52, 101612 (2022). (DOI: 10.1016/j.eml.2022.101612) (abstract)

Role of layer thickness and dislocation distribution in confined layer slip in nanolaminated Nb, WR Jian and SZ Xu and YQ Su and IJ Beyerlein, INTERNATIONAL JOURNAL OF PLASTICITY, 152, 103239 (2022). (DOI: 10.1016/j.ijplas.2022.103239) (abstract)

Nanostructuring of CVD graphene by high-energy heavy ions, IV Antonova and NA Nebogatikova and SV Erohin and VA Prenas and DV Smovzh and EA Suprun and VA Volodin and A Olejniczak and PB Sorokin, DIAMOND AND RELATED MATERIALS, 123, 108880 (2022). (DOI: 10.1016/j.diamond.2022.108880) (abstract)

Nano-grinding process of single-crystal silicon using molecular dynamics simulation: Nano-grinding parameters effect, PY Zhao and B Zhao and JS Pan and JW Wu, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 143, 106531 (2022). (DOI: 10.1016/j.mssp.2022.106531) (abstract)

Revealing the effects of terminal groups of MXene on the water desalination performance, XY Ma and XH Zhu and CX Huang and J Fan, JOURNAL OF MEMBRANE SCIENCE, 647, 120334 (2022). (DOI: 10.1016/j.memsci.2022.120334) (abstract)

Vinyl-Addition Fluoroalkoxysilyl-Substituted Polynorbornene Membranes for CO2/CH4 Separation, XY Wang and TJ Wilson and CR Maroon and JA Laub and SE Rheingold and KD Vogiatzis and BK Long, ACS APPLIED POLYMER MATERIALS (2022). (DOI: 10.1021/acsapm.1c01833) (abstract)

Efficient compressed database of equilibrated configurations of ring- linear polymer blends for MD simulations, K Hagita and T Murashima and M Ogino and M Omiya and K Ono and T Deguchi and H Jinnai and T Kawakatsu, SCIENTIFIC DATA, 9, 40 (2022). (DOI: 10.1038/s41597-022-01138-3) (abstract)

Effect of graphene wrinkle degree on the interfacial behavior between iron and graphene: Atomic simulation, W Liang and CH Jiang and KJ Li and JL Zhang and ZS Bi, JOURNAL OF MOLECULAR LIQUIDS, 351, 118598 (2022). (DOI: 10.1016/j.molliq.2022.118598) (abstract)

Molecular Dynamics Simulation on Friction Properties of Textured Surfaces in Nanoscale Rolling Contacts, RT Tong and X Zhang and T Zhang and JT Du and G Liu, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 31, 5736-5746 (2022). (DOI: 10.1007/s11665-022-06624-8) (abstract)

Accelerating the prediction of large carbon clusters via structure search: Evaluation of machine-learning and classical potentials, B Karasulu and JM Leyssale and P Rowe and C Weber and C de Tomas, CARBON, 191, 255-266 (2022). (DOI: 10.1016/j.carbon.2022.01.031) (abstract)

Active Topological Glass Confined within a Spherical Cavity, I Chubak and SM Pachong and K Kremer and CN Likos and J Smrek, MACROMOLECULES, 55, 956-964 (2022). (DOI: 10.1021/acs.macromol.1c02471) (abstract)

Solid Lubricants of Combined Graphene and Iron Nanoparticles for Study of Friction and Stability, LV Sang and N Sugimura and K Khajeh and H Washizu, LANGMUIR, 38, 1860-1868 (2022). (DOI: 10.1021/acs.langmuir.1c03075) (abstract)

Ligand Interactions and Nanoparticle Shapes Guide the Pathways toward Interfacial Self-Assembly, U Gupta and FA Escobedo, LANGMUIR, 38, 1738-1747 (2022). (DOI: 10.1021/acs.langmuir.1c02804) (abstract)

Vacancy-Induced Thermal Transport and Tensile Mechanical Behavior of BeO, ASMJ Islam and MS Islam and NZ Mim and MS Akbar and MS Hasan and MR Islam and C Stampfl and J Park, ACS OMEGA, 7 (2022). (DOI: 10.1021/acsomega.1c06491) (abstract)

Atomistic analysis of 3D fracture fingerprints of mono- and bi- crystalline diamond and gold nanostructures, F Molaei and AH Mashhadzadeh and C Spitas and MR Saeb, ENGINEERING FRACTURE MECHANICS, 263, 108291 (2022). (DOI: 10.1016/j.engfracmech.2022.108291) (abstract)

Atomistic simulations of improved thermal stability and strength of nanocrystalline copper films by alloying with Zr, CD Wu and HX Li, THIN SOLID FILMS, 746, 139123 (2022). (DOI: 10.1016/j.tsf.2022.139123) (abstract)

A molecular dynamics study on the cyclic plastic deformation mechanism of Al-Mg alloys, H Xue and TL Cui and HS Guo and RH Chu and CX Zhang and JT Luo, JOURNAL OF APPLIED PHYSICS, 131, 055105 (2022). (DOI: 10.1063/5.0079928) (abstract)

Molecular dynamics simulation of the shock response of materials: A tutorial, P Wen and G Tao and DE Spearot and SR Phillpot, JOURNAL OF APPLIED PHYSICS, 131, 051101 (2022). (DOI: 10.1063/5.0076266) (abstract)

Quantifying the solid-fluid interfacial tensions depending on the substrate curvature: Young's equation holds for wetting around nanoscale cylinder, K Watanabe and H Kusudo and C Bistafa and T Omori and Y Yamaguchi, JOURNAL OF CHEMICAL PHYSICS, 156, 054701 (2022). (DOI: 10.1063/5.0079816) (abstract)

Amorphous silica glass nano-grooving behavior investigated using molecular dynamics method, YC Lin and CY Wu, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART B-JOURNAL OF ENGINEERING MANUFACTURE, 236, 1443-1452 (2022). (DOI: 10.1177/09544054221078094) (abstract)

Molecular simulation of linear octacosane via a CG10 coarse grain scheme, L Dai and S Chakraborty and G Wu and J Ye and YH Lau and H Ramanarayan and DT Wu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 5351-5359 (2022). (DOI: 10.1039/d1cp05143a) (abstract)

Effect of nanopores on plasticity and their collapse mechanism in magnesium single crystal under shock loading, ZY Jian and YC Chen and SF Xiao and ZN Yan and XF Li and K Wang and HQ Deng and WY Hu, JOURNAL OF APPLIED PHYSICS, 131, 055903 (2022). (DOI: 10.1063/5.0077966) (abstract)

Size effect and transient phonon transport mechanism in approach-to- equilibrium molecular dynamics simulations, YF Sheng and Y Hu and ZY Fan and H Bao, PHYSICAL REVIEW B, 105, 075301 (2022). (DOI: 10.1103/PhysRevB.105.075301) (abstract)

A Nanoscale Design Approach for Enhancing the Li-Ion Conductivity of the Li10GeP2S12 Solid Electrolyte, JA Dawson and MS Islam, ACS MATERIALS LETTERS, 4, 424-431 (2022). (DOI: 10.1021/acsmaterialslett.1c00766) (abstract)

How to quantify and avoid finite size effects in computational studies of crystal nucleation: The case of homogeneous crystal nucleation, S Hussain and A Haji-Akbari, JOURNAL OF CHEMICAL PHYSICS, 156, 054503 (2022). (DOI: 10.1063/5.0079702) (abstract)

Displacement dynamics of trapped oil in rough channels driven by nanofluids, YH Chang and SB Xiao and R Ma and X Wang and ZL Zhang and JY He, FUEL, 314, 122760 (2022). (DOI: 10.1016/j.fuel.2021.122760) (abstract)

Line-length-dependent dislocation glide in refractory multi-principal element alloys, SZ Xu and WR Jian and YQ Su and IJ Beyerlein, APPLIED PHYSICS LETTERS, 120, 061901 (2022). (DOI: 10.1063/5.0080849) (abstract)

Unravelling the lamellar size-dependent fracture behavior of fully lamellar intermetallic gamma-TiAl, A Neogi and R Janisch, ACTA MATERIALIA, 227, 117698 (2022). (DOI: 10.1016/j.actamat.2022.117698) (abstract)

Primary radiation damages in Li2TiO3 and Li4SiO4: a comparison study using molecular dynamics simulation, DR Sahoo and P Chaudhuri and N Swaminathan, RADIATION EFFECTS AND DEFECTS IN SOLIDS, 177, 307-326 (2022). (DOI: 10.1080/10420150.2022.2027423) (abstract)

The influence of Pb content on the interfacial free energy of solid Sn in eutectic Pb-Sn liquid mixtures using molecular dynamics simulations, SA Etesami and M Laradji and E Asadi, MOLECULAR SIMULATION, 48, 568-573 (2022). (DOI: 10.1080/08927022.2022.2032693) (abstract)

Molecular dynamics study of effects of point defects on thermal conductivity in cubic silicon carbide, F Wang and Y Zhou and SX Gao and ZG Duan and ZP Sun and J Wang and Y Zou and BQ Fu, ACTA PHYSICA SINICA, 71, 036501 (2022). (DOI: 10.7498/aps.71.20211434) (abstract)

Molecular dynamics study of thermal conductivity of carbon nanotubes and silicon carbide nanotubes, CL Qin and XY Luo and Q Xie and QD Wu, ACTA PHYSICA SINICA, 71, 030202 (2022). (DOI: 10.7498/aps.71.20210969) (abstract)

Phase transitions of palladium under dynamic shock compression, ZT Liu and B Chen and WD Ling and NY Bao and DD Kang and JY Dai, ACTA PHYSICA SINICA, 71, 037102 (2022). (DOI: 10.7498/aps.71.20211511) (abstract)

Mechanism analysis of double-layer nanoscale thermal cloak by silicon film, J Zhang and HC Zhang and WB Sun and Q Wang, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 634, 128022 (2022). (DOI: 10.1016/j.colsurfa.2021.128022) (abstract)

Effects of alloying concentration on the aqueous corrosion and passivation of aluminum-manganese-molybdenum concentrated alloys, J Chen and JW Xiao and CY Hung and WB Wang and J Zhao and FM Michel and C Deng and WJ Cai, CORROSION SCIENCE, 198, 110137 (2022). (DOI: 10.1016/j.corsci.2022.110137) (abstract)

Thermal conduction mechanism of ferroelastic Zr-Y-Yb-Ta-Nb-O high- entropy oxides with glass-like thermal conductivity, Y Yao and GL Ren and YL Yu and JW Che and T Liang and L Li and YG Liu and F Yang and XF Zhao, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 105, 4360-4374 (2022). (DOI: 10.1111/jace.18374) (abstract)

Application of Grain Boundary Segregation Prediction Using a Nano- Polycrystalline Grain Boundary Model to Transition Metal Solute Elements: Prediction of Grain Boundary Segregation of Mn and Cr in bcc- Fe Polycrystals, K Ito and Y Tanaka and H Sawada, MATERIALS TRANSACTIONS, 63, 269-277 (2022). (DOI: 10.2320/matertrans.MT-M2021205) (abstract)

On the mechanical properties and fracture patterns of the nonbenzenoid carbon allotrope (biphenylene network): a reactive molecular dynamics study, ML Pereira and WF da Cunha and RT de Sousa and GDA Nze and DS Galvao and LA Ribeiro, NANOSCALE, 14, 3200-3211 (2022). (DOI: 10.1039/d1nr07959j) (abstract)

Computational study of nanoscale mechanical properties of Fe-Cr-Ni alloy, AK Mahata and MB Kivy, MOLECULAR SIMULATION, 48, 551-567 (2022). (DOI: 10.1080/08927022.2022.2032692) (abstract)

Influence of ionic strength and surfactant concentration on the alkane contaminant desorption in solution: A molecular dynamics simulation, RQ Shen and QS Bai and YH Li and YB Guo and P Zhang, JOURNAL OF MOLECULAR LIQUIDS, 349, 118154 (2022). (DOI: 10.1016/j.molliq.2021.118154) (abstract)

CO2 separation of membranes consisting of Mxene/ILs with X: A perspective from molecular dynamics simulation, TM Fang and XS Meng and GH Zhou and K Jiang and XM Liu, JOURNAL OF MOLECULAR LIQUIDS, 349, 118099 (2022). (DOI: 10.1016/j.molliq.2021.118099) (abstract)

Mechanisms for thermal conduction in molten salt-based nanofluid, L Cui and QS Yu and GS Wei and XZ Du, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 188, 122648 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.122648) (abstract)

Deep machine learning potentials for multicomponent metallic melts: Development, predictability and compositional transferability, RE Ryltsev and NM Chtchelkatchev, JOURNAL OF MOLECULAR LIQUIDS, 349, 118181 (2022). (DOI: 10.1016/j.molliq.2021.118181) (abstract)

The Molecular Dynamics study of atomic structure behavior of LL-37 peptide as the antimicrobial agent, derived from the human cathelicidin, inside a nano domain filled by the aqueous environment, XL Liu and AR Othman and NH Abu-Hamdeh and AM Abusorrah and A Karimipour and ZX Li and F Ghaemi and D Baleanu, JOURNAL OF MOLECULAR LIQUIDS, 349, 118187 (2022). (DOI: 10.1016/j.molliq.2021.118187) (abstract)

Non-equilibrium molecular dynamics simulation to evaluate the effect of confinement on fluid flow in silica nanopores, P Asai and JQ Jin and M Deo and JD Miller and D Butt, FUEL, 317, 123373 (2022). (DOI: 10.1016/j.fuel.2022.123373) (abstract)

Potential and design of imine-linked two-dimensional covalent organic framework membranes for Ethane/Methane separation, HB Wang and DY Wang and Y Liu and ZK Wang and CL Li and SQ Sun and Q Lyu and SQ Hu, APPLIED SURFACE SCIENCE, 585, 152601 (2022). (DOI: 10.1016/j.apsusc.2022.152601) (abstract)

Grain-boundary fracture mechanisms in Li7La3Zr2O12 (LLZO) solid electrolytes: When phase transformation acts as a temperature-dependent toughening mechanism, S Monismith and JM Qu and R Dingreville, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 160, 104791 (2022). (DOI: 10.1016/j.jmps.2022.104791) (abstract)

Structures and energetics of multiple helium atoms in a tungsten monovacancy, C Song and J Hou and XS Kong and L Chen and SK Wang and C Liu, JOURNAL OF NUCLEAR MATERIALS, 561, 153577 (2022). (DOI: 10.1016/j.jnucmat.2022.153577) (abstract)

Recognition in Chiral Ionic Liquids: The Achiral Cation Makes the Difference!, J Blasius and P Zaby and O Holloczki and B Kirchner, JOURNAL OF ORGANIC CHEMISTRY, 87, 1867-1873 (2022). (DOI: 10.1021/acs.joc.1c00939) (abstract)

Dissociating the phononic, magnetic and electronic contributions to thermal conductivity: a computational study in alpha-iron, S Nikolov and J Tranchida and K Ramakrishna and M Lokamani and A Cangi and MA Wood, JOURNAL OF MATERIALS SCIENCE, 57, 10535-10548 (2022). (DOI: 10.1007/s10853-021-06865-3) (abstract)

Molecular Dynamics Study on the Condensation of PAH Molecules on Quasi Soot Surfaces, YX Zhou and QZ Chu and DY Hou and DP Chen and XQ You, JOURNAL OF PHYSICAL CHEMISTRY A, 126, 630-639 (2022). (DOI: 10.1021/acs.jpca.1c09366) (abstract)

Role of mechanical deformation in the thermal transport of sl-type methane hydrate, K Xu and YW Lin and Q Shi and T Li and ZS Zhang and JY Wu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 5479-5488 (2022). (DOI: 10.1039/d1cp04189d) (abstract)

Photoelectron angular distributions as sensitive probes of surfactant layer structure at the liquid-vapor interface, R Dupuy and J Filser and C Richter and R Seidel and F Trinter and T Buttersack and C Nicolas and J Bozek and U Hergenhahn and H Oberhofer and B Winter and K Reuter and H Bluhm, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 4796-4808 (2022). (DOI: 10.1039/d1cp05621b) (abstract)

Regulating structure and flow of ionic liquid confined in nanochannel using water and electric field, XY Liu and XT Zong and S Xue and MG He, JOURNAL OF MOLECULAR LIQUIDS, 351, 118612 (2022). (DOI: 10.1016/j.molliq.2022.118612) (abstract)

Phase transformation in the subsurface of case carbonitrided bearing steels under rolling contact fatigue, GH Jiang and SX Li and JB Pu and F Yu, TRIBOLOGY INTERNATIONAL, 169, 107468 (2022). (DOI: 10.1016/j.triboint.2022.107468) (abstract)

Virtual Screening of Nanoporous Materials for Noble Gas Separation, JQ Wang and MS Zhou and DN Lu and WY Fei and JZ Wu, ACS APPLIED NANO MATERIALS, 5, 3701-3711 (2022). (DOI: 10.1021/acsanm.1c03907) (abstract)

Is It Possible to Follow the Structural Evolution of Water in "No-Man's Land" Using a Pulsed-Heating Procedure?, ID Ribeiro and M de Koning and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13, 1085-1089 (2022). (DOI: 10.1021/acs.jpclett.1c04106) (abstract)

Polarized phonons carry angular momentum in ultrafast demagnetization, SR Tauchert and M Volkov and D Ehberger and D Kazenwadel and M Evers and H Lange and A Donges and A Book and W Kreuzpaintner and U Nowak and P Baum, NATURE, 602, 73-77 (2022). (DOI: 10.1038/s41586-021-04306-4) (abstract)

High-temperature wear mechanism of diamond at the nanoscale: A reactive molecular dynamics study, Q Lin and SL Chen and Z Ji and ZW Huang and ZA Zhang and B Shen, APPLIED SURFACE SCIENCE, 585, 152614 (2022). (DOI: 10.1016/j.apsusc.2022.152614) (abstract)

Role of physicochemical characteristics of poly(N,N-diethylacrylamide) on the polymer thermal responsivity and interfacial properties in aqueous solution: All-atom simulation study, S Rasouli and SM Hashemianzadeh and MR Moghbeli, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 112, 108140 (2022). (DOI: 10.1016/j.jmgm.2022.108140) (abstract)

Maximizing the degree of rejuvenation in metallic glasses, X Yuan and D Sopu and F Spieckermann and KK Song and SV Ketov and KG Prashanth and J Eckert, SCRIPTA MATERIALIA, 212, 114575 (2022). (DOI: 10.1016/j.scriptamat.2022.114575) (abstract)

Occurrence of the R-phase with increased stability induced by low temperature precipitate-free aging in a Ni50.9Ti49.1 alloy, XY Huo and P Chen and S Lahkar and MJ Jin and XC Han and YW Song and XD Wang, ACTA MATERIALIA, 227, 117688 (2022). (DOI: 10.1016/j.actamat.2022.117688) (abstract)

Impact of ion beam irradiation on two-dimensional MoS2: a molecular dynamics simulation study, X Wu and XB Zhu and B Lei, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 055402 (2022). (DOI: 10.1088/1361-648X/ac31f9) (abstract)

Sheared granular matter and the empirical relations of seismicity, NH Sultan and K Karimi and J Davidsen, PHYSICAL REVIEW E, 105, 024901 (2022). (DOI: 10.1103/PhysRevE.105.024901) (abstract)

Surface Protolysis and Its Kinetics Impact the Electrical Double Layer, MF Dopke and FW van der Meij and B Coasne and R Hartkamp, PHYSICAL REVIEW LETTERS, 128, 056001 (2022). (DOI: 10.1103/PhysRevLett.128.056001) (abstract)

Evolution of Dislocation Loops in 30 keV He+-Irradiated W-0.5% ZrC Alloys: In Situ TEM Observations and Molecular Dynamics Simulations, XY Liu and Z Chen and H Wang and YP Li and ZM Xie and X Liu and G Ran, ACS APPLIED ENERGY MATERIALS, 5, 2442-2451 (2022). (DOI: 10.1021/acsaem.1c03915) (abstract)

Highly CO-Selective Mixed-Matrix membranes incorporated with Ag Nanoparticle-Impregnated MIL-101 Metal-Organic frameworks, M Kang and KC Kim and SB Min and HJ Min and SY Lee and BR Park and JH Kim and JH Kim, CHEMICAL ENGINEERING JOURNAL, 435, 134803 (2022). (DOI: 10.1016/j.cej.2022.134803) (abstract)

Revisting Lennard Jones, Morse, and N-M potentials for metals, DW Jacobson and GB Thompson, COMPUTATIONAL MATERIALS SCIENCE, 205, 111206 (2022). (DOI: 10.1016/j.commatsci.2022.111206) (abstract)

Optimization of Reactive Force Field Simulation: Refactor, Parallelization, and Vectorization for Interactions, P Gao and XH Duan and B Schmidt and WS Zhang and L Gan and HH Fu and W Xue and WG Liu and GW Yang, IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS, 33, 359-373 (2022). (DOI: 10.1109/TPDS.2021.3091408) (abstract)

Exploiting DEM to Link Thermal Conduction and Elastic Stiffness in Granular Materials, T Morimoto and C O'Sullivan and DMG Taborda, JOURNAL OF ENGINEERING MECHANICS, 148, 04021139 (2022). (DOI: 10.1061/(ASCE)EM.1943-7889.0002054) (abstract)

Engineering the shape memory parameters of graphene/polymer nanocomposites through atomistic simulations: On the effect of nanofiller surface treatment, M Amini and K Hasheminejad and A Montazeri, SMART MATERIALS AND STRUCTURES, 31, 025010 (2022). (DOI: 10.1088/1361-665X/ac4194) (abstract)

Analysis of hypervelocity impacts: the tungsten case, A Fraile and P Dwivedi and G Bonny and T Polcar, NUCLEAR FUSION, 62, 026034 (2022). (DOI: 10.1088/1741-4326/ac42f6) (abstract)

Current-voltage characteristics of silicon based solar cells in the presence of cracks: MD simulations, SDVSSV Siruvuri and PR Budarapu and M Paggi, SEMICONDUCTOR SCIENCE AND TECHNOLOGY, 37, 025011 (2022). (DOI: 10.1088/1361-6641/ac3374) (abstract)

Benchmark Analysis of Ductile Fracture Simulation for Circumferentially Cracked Pipes Subjected to Bending, T Kumagai and Y Miura and N Miura and S Marie and R Almahdi and A Mano and YS Li and J Katsuyama and Y Wada and JH Hwang and YJ Kim and T Nagashima and NS Huh and A Takahashi, JOURNAL OF PRESSURE VESSEL TECHNOLOGY-TRANSACTIONS OF THE ASME, 144, 011509 (2022). (DOI: 10.1115/1.4052852) (abstract)

Unusual thermal properties of graphene origami crease: A molecular dynamics study, N Wei and Y Chen and K Cai and YY Zhang and QX Pei and JC Zheng and YW Mai and JH Zhao, GREEN ENERGY & ENVIRONMENT, 7, 86-94 (2022). (DOI: 10.1016/j.gee.2020.07.026) (abstract)

Intruders cooperatively interact with a wall into granular matter, M Espinosa and V Diaz-Melian and A Serrano-Munoz and E Altshuler, GRANULAR MATTER, 24, 39 (2022). (DOI: 10.1007/s10035-021-01200-8) (abstract)

Simulation Study on the Defect Generation, Accumulation Mechanism and Mechanical Response of GaAs Nanowires under Heavy-Ion Irradiation, TX Jia and ZJ Wang and MH Tang and YY Xue and G Huang and X Nie and SK Lai and WY Ma and BP He and SL Gou, NANOMATERIALS, 12 (2022). (DOI: 10.3390/nano12040611) (abstract)

Nanoscale Thermal Cloaking in Silicon Film: A Molecular Dynamic Study, J Zhang and HC Zhang and WB Sun and Q Wang and D Zhang, MATERIALS, 15 (2022). (DOI: 10.3390/ma15030935) (abstract)

Structural analyses of amorphous calcium carbonate before and after removing strontium ions from an aqueous solution, Y Shuseki and S Kohara and K Ohara and T Ohkubo and K Takei and MG Tucker and AI Kolesnikov and MT Mcdonnell and RL Sacci and JC Neuefeind and K Takeuchi, JOURNAL OF THE CERAMIC SOCIETY OF JAPAN, 130, 225-231 (2022). (DOI: 10.2109/jcersj2.21155) (abstract)

The impact of misorientation on the grain boundary energy in bi-crystal copper: an atomistic simulation study, K Wang and WG Zhang and JQ Xu and WJ Dan, JOURNAL OF MOLECULAR MODELING, 28, 47 (2022). (DOI: 10.1007/s00894-022-05037-7) (abstract)

Capturing the effects of particle heterogeneity on adsorption in a fixed bed, ZA Pollard and A Cannon and EM Ryan and JL Goldfarb, AICHE JOURNAL, 68, e17618 (2022). (DOI: 10.1002/aic.17618) (abstract)

Colossal and reversible barocaloric effect in liquid-solid-transition materials n-alkanes, JC Lin and P Tong and K Zhang and K Tao and WJ Lu and XL Wang and XK Zhang and WH Song and YP Sun, NATURE COMMUNICATIONS, 13, 596 (2022). (DOI: 10.1038/s41467-022-28229-4) (abstract)

Peripheral Collisions of Ice-covered Silica Dust Grains, ML Nietiadi and Y Rosandi and EM Bringa and HM Urbassek, ASTROPHYSICAL JOURNAL, 925, 173 (2022). (DOI: 10.3847/1538-4357/ac403d) (abstract)

Effect of Temperature on Migration Behavior of < 111 > Symmetric Tilt Grain Boundaries in Pure Aluminum Based on Molecular Dynamics Simulations, HY Li and SY Li, ACTA METALLURGICA SINICA, 58, 250-256 (2022). (DOI: 10.11900/0412.1961.2020.00527) (abstract)

Self-sputtering of the Lennard-Jones crystal, NA Mauchamp and K Ikuse and M Isobe and S Hamaguchi, PHYSICS OF PLASMAS, 29, 023507 (2022). (DOI: 10.1063/5.0077762) (abstract)

Influence of Tool Shape on Surface Quality of Monocrystalline Nickel Nanofabrication, J Ren and HB Yue and GX Liang and M Lv, MOLECULES, 27, 603 (2022). (DOI: 10.3390/molecules27030603) (abstract)

Rejuvenation in Deep Thermal Cycling of a Generic Model Glass: A Study of Per-Particle Energy Distribution, M Bruns and F Varnik, MATERIALS, 15, 829 (2022). (DOI: 10.3390/ma15030829) (abstract)

Effect of charge inversion on nanoconfined flow of multivalent ionic solutions, A Rojano and A Cordoba and JH Walther and HA Zambrano, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 4935-4943 (2022). (DOI: 10.1039/d1cp02102h) (abstract)

Thermal Conductance of Graphene-Titanium Interface: A Molecular Simulation, BX Ou and JX Yan and QS Wang and LX Lu, MOLECULES, 27, 905 (2022). (DOI: 10.3390/molecules27030905) (abstract)

Influence of orientation on crack propagation of aluminum by molecular dynamics, L Ma and YF Deng and Y Ren and WY Hu, EUROPEAN PHYSICAL JOURNAL B, 95, 25 (2022). (DOI: 10.1140/epjb/s10051-022-00285-1) (abstract)

DPD Modelling of the Self- and Co-Assembly of Polymers and Polyelectrolytes in Aqueous Media: Impact on Polymer Science, K Prochazka and Z Limpouchova and M Stepanek and K Sindelka and M Lisal, POLYMERS, 14, 404 (2022). (DOI: 10.3390/polym14030404) (abstract)

Wear Estimation of DLC Films Based on Energy-Dissipation Analysis: A Molecular Dynamics Study, ZY Yin and H Wu and GA Zhang and CZ Mu and LC Bai, MATERIALS, 15, 893 (2022). (DOI: 10.3390/ma15030893) (abstract)

Electrophoretic Deposition of Platinum Nanoparticles using Ethanol- Water Mixtures Significantly Reduces Neural Electrode Impedance, V Ramesh and B Giera and JJ Karnes and N Stratmann and V Schaufler and Y Li and C Rehbock and S Barcikowski, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 169, 022504 (2022). (DOI: 10.1149/1945-7111/ac51f8) (abstract)

Thermo-Electro-Mechanical Simulation of Electro-Active Composites, A Kanan and A Vasilev and C Breitkopf and M Kaliske, MATERIALS, 15, 783 (2022). (DOI: 10.3390/ma15030783) (abstract)

Molecular Dynamics of Solids at Constant Pressure and Stress Using Anisotropic Stochastic Cell Rescaling, V Del Tatto and P Raiteri and M Bernetti and G Bussi, APPLIED SCIENCES-BASEL, 12, 1139 (2022). (DOI: 10.3390/app12031139) (abstract)

Solid with infused reactive liquid (SWIRL): A novel liquid-based separation approach for effective CO2 capture, MS Yeganeh and A Jusufi and SP Deighton and MS Ide and M Siskin and A Jaishankar and C Maldarelli and P Bertolini and B Natarajan and JL Vreeland and MA King and AR Konicek, SCIENCE ADVANCES, 8, eabm0144 (2022). (DOI: 10.1126/sciadv.abm0144) (abstract)

The Impact of Foaming Effect on the Physical and Mechanical Properties of Foam Glasses with Molecular-Level Insights, CX Zhai and Y Yu and YM Zhu and J Zhang and Y Zhong and JJ Yeo and MC Wang, MOLECULES, 27, 876 (2022). (DOI: 10.3390/molecules27030876) (abstract)

Determination of thermal accommodation coefficients on CaSiO3 and SiO2 using molecular dynamics and experiments, D Bayer-Buhr and M Vimal and A Prakash and U Gross and T Fieback, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 183, 122219 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.122219) (abstract)

Molecular dynamics study on vibration-mode matching in surfactant- mediated thermal transport at solid-liquid interfaces, H Matsubara and D Surblys and YH Bao and T Ohara, JOURNAL OF MOLECULAR LIQUIDS, 347, 118363 (2022). (DOI: 10.1016/j.molliq.2021.118363) (abstract)

Negative or Positive? Loading Area Dependent Correlation Between Friction and Normal Load in Structural Superlubricity, KH Wang and J Wang and M Ma, FRONTIERS IN CHEMISTRY, 9, 807630 (2022). (DOI: 10.3389/fchem.2021.807630) (abstract)

Effect of Vacancies on Dynamic Response and Spallation in Single- Crystal Magnesium by Molecular Dynamic Simulation, CY Jiang and ZY Jian and SF Xiao and XF Li and K Wang and HQ Deng and WY Hu, METALS, 12, 215 (2022). (DOI: 10.3390/met12020215) (abstract)

Thermal conductance control of non-bonded interaction between loaded halogen molecules and carbon nanotubes: A molecular dynamics study, HY Zou and YH Feng and L Qiu and XX Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 183, 122216 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.122216) (abstract)

On Structural Rearrangements during the Vitrification of Molten Copper, MI Ojovan and DV Louzguine-Luzgin, MATERIALS, 15, 1313 (2022). (DOI: 10.3390/ma15041313) (abstract)

Taylor Impact Tests with Copper Cylinders: Experiments, Microstructural Analysis and 3D SPH Modeling with Dislocation Plasticity and MD-Informed Artificial Neural Network as Equation of State, ES Rodionov and VG Lupanov and NA Gracheva and PN Mayer and AE Mayer, METALS, 12, 264 (2022). (DOI: 10.3390/met12020264) (abstract)

Molecular Dynamics Simulation on the Deposition Characteristics between Pt Cluster and Ni Substrate in Cold Gas Dynamic Spraying, XQ Zhang and XJ Li and TZ Shi, COATINGS, 12, 142 (2022). (DOI: 10.3390/coatings12020142) (abstract)

Interfacial thermal conductance of graphene/MoS2 heterointerface, Y Liu and WH Wu and SX Yang and P Yang, SURFACES AND INTERFACES, 28, 101640 (2022). (DOI: 10.1016/j.surfin.2021.101640) (abstract)

History-Dependent Stress Relaxation of Liquids under High-Confinement: A Molecular Dynamics Study, HY Gao, LUBRICANTS, 10, 15 (2022). (DOI: 10.3390/lubricants10020015) (abstract)

Computational Indicator Approach for Assessment of Nanotoxicity of Two- Dimensional Nanomaterials, AA Tsukanov and B Turk and O Vasiljeva and SG Psakhie, NANOMATERIALS, 12, 650 (2022). (DOI: 10.3390/nano12040650) (abstract)

Colorimetric quantification of linking in thermoreversible nanocrystal gel assemblies, J Kang and SA Valenzuela and EY Lin and MN Dominguez and ZM Sherman and TM Truskett and EV Anslyn and DJ Milliron, SCIENCE ADVANCES, 8, eabm7364 (2022). (DOI: 10.1126/sciadv.abm7364) (abstract)

Theoretical Evaluation of Impact Characteristics of Wavy Graphene Sheets with Disclinations Formed by Origami and Kirigami, Y Tomioka and T Natsuki and JX Shi and XW Lei, NANOMATERIALS, 12, 436 (2022). (DOI: 10.3390/nano12030436) (abstract)

Dissolution of Portlandite in Pure Water: Part 1 Molecular Dynamics (MD) Approach, KMS Uddin and M Izadifar and N Ukrainczyk and E Koenders and B Middendorf, MATERIALS, 15, 1404 (2022). (DOI: 10.3390/ma15041404) (abstract)

Study on effect of nanoparticles on boiling phase transition by using molecular dynamics simulation, YJ Qin and J Zhao and ZL Tang and YB Wang, AIP ADVANCES, 12, 025214 (2022). (DOI: 10.1063/5.0082551) (abstract)

A Multiple Site Type Nucleation Model and Its Application to the Probabilistic Strength of Pd Nanowires, S Nisany and D Mordehai, METALS, 12, 280 (2022). (DOI: 10.3390/met12020280) (abstract)

Biodegradable Nanohybrid Materials as Candidates for Self-Sanitizing Filters Aimed at Protection from SARS-CoV-2 in Public Areas, AM Manakhov and ES Permyakova and NA Sitnikova and AR Tsygankova and AY Alekseev and MV Solomatina and VS Baidyshev and ZI Popov and L Blahova and M Elias and L Zajickova and AM Kovalskii and AN Sheveyko and PV Kiryukhantsev-Korneev and DV Shtansky and D Necas and AO Solovieva, MOLECULES, 27, 1333 (2022). (DOI: 10.3390/molecules27041333) (abstract)

Atomistic Simulation Study of the FCC and BCC Crystal-Melt Interface Stresses, WL Lu and HT Liang and XM Ma and ZF Yuan and X Zhang and Z Liang and Y Yang, SURFACES AND INTERFACES, 28, 101639 (2022). (DOI: 10.1016/j.surfin.2021.101639) (abstract)

Molecular Dynamics Study on the Influence of Amorphous Layer on Single Crystal Germanium Nano-cutting, YJ Guo and XJ Yang and SY Qin and Z Zhou, RARE METAL MATERIALS AND ENGINEERING, 51, 436-441 (2022). (abstract)

Mechanical Properties and Buckling of Kagome Graphene under Tension: A Molecular Dynamics Study, T Wavrunek and Q Peng and N Abu-Zahra, CRYSTALS, 12, 292 (2022). (DOI: 10.3390/cryst12020292) (abstract)

Molecular Dynamics of Atomic Layer Deposition: Sticking Coefficient Investigation, TJ Kunene and LK Tartibu and S Karimzadeh and PO Oviroh and K Ukoba and TC Jen, APPLIED SCIENCES-BASEL, 12, 2188 (2022). (DOI: 10.3390/app12042188) (abstract)

Structural and mechanical stability of clathrate hydrates encapsulating monoatomic guest species, K Xu and YW Lin and T Li and YQ Fu and ZS Zhang and JY Wua, JOURNAL OF MOLECULAR LIQUIDS, 347, 118391 (2022). (DOI: 10.1016/j.molliq.2021.118391) (abstract)

Interpretable artificial intelligence and exascale molecular dynamics simulations to reveal kinetics: Applications to Alzheimer's disease, W Martin and G Sheynkman and FC Lightstone and R Nussinov and FX Cheng, CURRENT OPINION IN STRUCTURAL BIOLOGY, 72, 103-113 (2022). (DOI: 10.1016/ (abstract)

Dynamics of Ultrafast Phase Transitions in (001) Si on the Shock-Wave Front, EI Mareev and FV Potemkin, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 23, 2115 (2022). (DOI: 10.3390/ijms23042115) (abstract)

Molecular dynamics simulation of radiation defect evolution mechanism of NiFe-graphene nanocomposite, MJ Zong and FD Chen and XB Tang and GJ Ge and CY Li and YH Liu, APPLIED SURFACE SCIENCE, 584, 152503 (2022). (DOI: 10.1016/j.apsusc.2022.152503) (abstract)

Collective Effect of Transformation of a Hydrogen Bond Network at the Initial State of Growth of Methane Hydrate, VR Belosludov and KV Gets and RK Zhdanov and YY Bozhko and RV Belosludov and LJ Chen, JETP LETTERS, 115, 124-129 (2022). (DOI: 10.1134/S0021364022030031) (abstract)

Effect of atomistic fingerprints on thermomechanical properties of epoxy-diamine thermoset shape memory polymers, A Shafe and CD Wick and AJ Peters and XY Liu and GQ Li, POLYMER, 242, 124577 (2022). (DOI: 10.1016/j.polymer.2022.124577) (abstract)

Molecular dynamics approach to study the effects of MgCl2 salt atomic ratio on the phase transition phenomenon in the phase change materials, DZ Jiang and H Alrabaiah and MA Fagiry and ZX Li and A D'Orazio and SM Sajadi, JOURNAL OF ENERGY STORAGE, 46, 103860 (2022). (DOI: 10.1016/j.est.2021.103860) (abstract)

A ductile fracture criterion under warm-working conditions based on the multiscale model combining molecular dynamics with finite element methods, LQ Niu and Q Zhang and YS Ma and YJ Chen and B Han and K Huang, INTERNATIONAL JOURNAL OF PLASTICITY, 149, 103185 (2022). (DOI: 10.1016/j.ijplas.2021.103185) (abstract)

Methane scattering on porous kerogen surfaces and its impact on mesopore transport