LAMMPS website

LAMMPS Publications

This page lists papers that cite LAMMPS via the original 1995 J Comp Phys paper discussed here, which includes a discussion of the basic parallel algorithms in LAMMPS. Papers that describe later algorithmic development in LAMMPS are also listed 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.

2021 2020 2019 2018 2017 2016 2015 2014 2013 2012 2011 2010 2009 2008 2007 2006 2005 2004 2003 2002 2001 2000 and before


At the end of the year, papers published in 2022 that cite LAMMPS will be posted here.


Cage Length Controls the Nonmonotonic Dynamics of Active Glassy Matter, VE Debets and XM de Wit and LMC Janssen, PHYSICAL REVIEW LETTERS, 127, 278002 (2021). (DOI: 10.1103/PhysRevLett.127.278002) abstract

Examining the Ensembles of Amyloid-beta Monomer Variants and Their Propensities to Form Fibers Using an Energy Landscape Visualization Method, MN Sanches and K Knapp and AB Oliveira and PG Wolynes and JN Onuchic and VBP Leite, JOURNAL OF PHYSICAL CHEMISTRY B (2021). (DOI: 10.1021/acs.jpcb.1c08525) abstract

Effects of graphene thickness and length distribution on the mechanical properties of graphene networks: A coarse-grained molecular dynamics simulation, Q Bao and ZY Yang and ZX Lu and XF He, APPLIED SURFACE SCIENCE, 570, 151023 (2021). (DOI: 10.1016/j.apsusc.2021.151023) abstract

Sintering enhances turn-over frequency of nanoparticles: A case study of FexCy catalyst using reactive MD simulations, K Lu and D Luo and YR He and CF Huo and YW Zhou and WP Guo and Q Peng and Y Yang and YW Li and XD Wen, APPLIED SURFACE SCIENCE, 570, 151018 (2021). (DOI: 10.1016/j.apsusc.2021.151018) abstract

A combined molecular dynamics/Monte Carlo simulation of Cu thin film growth on TiN substrates: Illustration of growth mechanisms and comparison with experiments, R Namakian and BR Novak and XM Zhang and WJ Meng and D Moldovan, APPLIED SURFACE SCIENCE, 570, 151013 (2021). (DOI: 10.1016/j.apsusc.2021.151013) abstract

Study on wear behavior of FeNiCrCoCu high entropy alloy coating on Cu substrate based on molecular dynamics, JY Li and LG Dong and XW Dong and WH Zhao and JH Liu and JX Xiong and CY Xu, APPLIED SURFACE SCIENCE, 570, 151236 (2021). (DOI: 10.1016/j.apsusc.2021.151236) abstract

Poisson's ratio of two-dimensional hexagonal materials under finite strains, XZ Jia and XA Yuan and H Shui and EL Gao, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES (2021). (DOI: 10.1080/15376494.2021.2023918) abstract

Ab Initio Molecular Dynamics Assessment on the Mixed Ionic-Electronic Transport for Crystalline Poly(3-Hexylthiophene) Using Full Explicit Lithium-Based Dopants and Additives, D Mombru and M Romero and R Faccio and AW Mombru, MACROMOLECULES (2021). (DOI: 10.1021/acs.macromol.1c02009) abstract

Controlling Degradation and Erosion of Polymer Networks: Insights from Mesoscale Modeling, O Kuksenok and V Palkar, JOURNAL OF PHYSICAL CHEMISTRY B (2021). (DOI: 10.1021/acs.jpcb.1c09570) abstract

Structural Color Production in Melanin-Based Disordered Colloidal Nanoparticle Assemblies in Spherical Confinement, A Patil and CM Heil and B Vanthournout and M Bleuel and S Singla and ZY Hu and NC Gianneschi and MD Shawkey and SK Sinha and A Jayaraman and A Dhinojwala, ADVANCED OPTICAL MATERIALS, 2102162 (2021). (DOI: 10.1002/adom.202102162) abstract

Data-efficient iterative training of Gaussian approximation potentials: Application to surface structure determination of rutile IrO2 and RuO2, J Timmermann and YHY Lee and CG Staacke and JT Margraf and C Scheurer and K Reuter, JOURNAL OF CHEMICAL PHYSICS, 155, 244107 (2021). (DOI: 10.1063/5.0071249) abstract

Mathematical Classification and Rheological Properties of Ring Catenane Structures, K Hagita and T Murashima and N Sakata, MACROMOLECULES (2021). (DOI: 10.1021/acs.macromol.1c01705) abstract

Quantitative Characterization of the Thermally Driven Alloying State in Ternary Ir- Pd-Ru Nanoparticles, XQ Tran and K Aso and T Yamamoto and WH Yang and Y Kono and K Kusada and DS Wu and H Kitagawa and S Matsumura, ACS NANO (2021). (DOI: 10.1021/acsnano.1c10414) abstract

Atomistic simulations of deformation mechanism of fcc/bcc dual-phase high-entropy alloy multilayers, B Ding and HY Song and MR An and MX Xiao and YL Li, JOURNAL OF APPLIED PHYSICS, 130, 244301 (2021). (DOI: 10.1063/5.0070470) abstract

Estimate for thermal diffusivity in highly irradiated tungsten using molecular dynamics simulation, DR Mason and A Reza and F Granberg and F Hofmann, PHYSICAL REVIEW MATERIALS, 5, 125407 (2021). (DOI: 10.1103/PhysRevMaterials.5.125407) abstract

Revisiting phonon transport in perovskite SrTiO3: Anharmonic phonon renormalization and four-phonon scattering, Q Wang and ZZ Zeng and Y Chen, PHYSICAL REVIEW B, 104, 235205 (2021). (DOI: 10.1103/PhysRevB.104.235205) abstract

Passive Low-Energy Nuclear-Recoil Detection with Color Centers, BK Cogswell and A Goel and P Huber, PHYSICAL REVIEW APPLIED, 16, 064060 (2021). (DOI: 10.1103/PhysRevApplied.16.064060) abstract

Recent Developments in Data-Assisted Modeling of Flexible Proteins, C Czaplewski and Z Gong and EA Lubecka and K Xue and C Tang and A Liwo, FRONTIERS IN MOLECULAR BIOSCIENCES, 8, 765562 (2021). (DOI: 10.3389/fmolb.2021.765562) abstract

Effects of Ionic Group Distribution on the Structure and Dynamics of Amorphous Polymer Melts, SS Mohottalalage and D Aryal and BA Thurston and GS Grest and D Perahia, MACROMOLECULES (2021). (DOI: 10.1021/acs.macromol.1c02141) abstract

MLCV: Bridging Machine-Learning-Based Dimensionality Reduction and Free-Energy Calculation, HC Chen and H Liu and HY Feng and HH Fu and WS Cai and XG Shao and C Chipot, JOURNAL OF CHEMICAL INFORMATION AND MODELING (2021). (DOI: 10.1021/acs.jcim.1c01010) abstract

Self-Propelled Nanodroplet Jumping Enhanced by Nanocone Arrays: Implications for Self-Cleaning and Anti-Icing Surfaces, HR Ren and SY Zhu and Y Xiao and C Li, ACS APPLIED NANO MATERIALS (2021). (DOI: 10.1021/acsanm.1c03533) abstract

Shear Is Not Always Simple: Rate-Dependent Effects of Flow Type on Granular Rheology, JT Clemmer and I Srivastava and GS Grest and JB Lechman, PHYSICAL REVIEW LETTERS, 127, 268003 (2021). (DOI: 10.1103/PhysRevLett.127.268003) abstract

Confined Water Vapor in ZIF-8 Nanopores, L Zhang and B Zheng and Y Gao and LL Wang and JL Wang and XB Duan, ACS OMEGA (2021). (DOI: 10.1021/acsomega.1c02953) abstract

Phonon-Fluid Coupling Enhanced Water Desalination in Flexible Two- Dimensional Porous Membranes, Y Noh and NR Aluru, NANO LETTERS (2021). (DOI: 10.1021/acs.nanolett.1c04155) abstract

Thickness-Dependent Mechanical Failure in Thin Films of Glassy Polymer Bidisperse Blends, TR Zhang and RA Riggleman, MACROMOLECULES (2021). (DOI: 10.1021/acs.macromol.1c01630) abstract

Achieving flame retardancy and mechanical integrity via phosphites in bio-based resins, KKS Custodio and TR Walsh, JOURNAL OF POLYMER SCIENCE (2021). (DOI: 10.1002/pol.20210774) abstract

Fundamental Investigation of Biomass Interaction for Green Composites: Experiments and Molecular Dynamics Simulations, SF Zhou and T Khan and K Jin and J Lee and MJ Buehler, ADVANCED FUNCTIONAL MATERIALS, 2109881 (2021). (DOI: 10.1002/adfm.202109881) abstract

Water Adsorption Control by Surface Nanostructures on Graphene-Related Materials by Grand Canonical Monte Carlo Simulations, H Takamatsu and T Ohba, LANGMUIR, 37, 14646-14656 (2021). (DOI: 10.1021/acs.langmuir.1c02372) abstract

Free Energy Trajectory for Escape of a Single Chain from a Diblock Copolymer Micelle, SC Seeger and KD Dorfman and TP Lodge, ACS MACRO LETTERS, 10, 1570-1575 (2021). (DOI: 10.1021/acsmacrolett.1c00508) abstract

Shear Banding in Entangled Polymers: Stress Plateau, Banding Location, and Lever Rule, YJ Ruan and YY Lu and LJ An and ZG Wang, ACS MACRO LETTERS, 10, 1517-1523 (2021). (DOI: 10.1021/acsmacrolett.1c00518) abstract

Decoupling between Shockley partials and stacking faults strengthens multiprincipal element alloys, ZR Pei and SY Zhang and YK Lei and F Zhang and MW Chen, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2114167118 (2021). (DOI: 10.1073/pnas.2114167118) abstract

Three-dimensional loop extrusion, A Bonato and D Michieletto, BIOPHYSICAL JOURNAL, 120, 5544-5552 (2021). (DOI: 10.1016/j.bpj.2021.11.015) abstract

Microstructural impacts on ionic conductivity of oxide solid electrolytes from a combined atomistic-mesoscale approach, TW Heo and A Grieder and B Wang and M Wood and T Hsu and SA Akhade and LW Wan and LQ Chen and N Adelstein and BC Wood, NPJ COMPUTATIONAL MATERIALS, 7, 214 (2021). (DOI: 10.1038/s41524-021-00681-8) abstract

Impact of surface nanostructure and wettability on interfacial ice physics, VM Nikiforidis and S Datta and MK Borg and R Pillai, JOURNAL OF CHEMICAL PHYSICS, 155, 234307 (2021). (DOI: 10.1063/5.0069896) abstract

Thermal boundary conductance across Co/Cu interfaces with spin-lattice interactions, YJ Ge and YG Zhou and TS Fisher, JOURNAL OF APPLIED PHYSICS, 130, 235108 (2021). (DOI: 10.1063/5.0069358) abstract

Hydrogen induced cracking in metallic glasses, Y Song and Y Teng and ZD Sha, JOURNAL OF APPLIED PHYSICS, 130, 235101 (2021). (DOI: 10.1063/5.0076307) abstract

Heat transport across graphene/hexagonal-BN tilted grain boundaries from phase-field crystal model and molecular dynamics simulations, HK Dong and P Hirvonen and ZY Fan and P Qian and YJ Su and T Ala-Nissila, JOURNAL OF APPLIED PHYSICS, 130, 235102 (2021). (DOI: 10.1063/5.0069134) abstract

Atomistic Study on the Energetic and Mechanical Behaviors of Helium Bubbles Nucleation and Growth in RAFM Steel, SH Sun and JY Shi and LL Li and L Peng, FUSION SCIENCE AND TECHNOLOGY (2021). (DOI: 10.1080/15361055.2021.1962120) abstract

Phase Transition toward a Thermodynamically Less Stable Phase: Cross- Nucleation due to Thin Film Growth of a Benzothieno-benzothiophene Derivative, S Hofer and A Hofer and J Simbrunner and M Ramsey and M Sterrer and A Sanzone and L Beverina and Y Geerts and R Resel, JOURNAL OF PHYSICAL CHEMISTRY C (2021). (DOI: 10.1021/acs.jpcc.1c06610) abstract

Incorporating Flexibility Effects into Metal-Organic Framework Adsorption Simulations Using Different Models, ZZ Yu and DM Anstine and SE Boulfelfel and CK Gu and CM Colina and DS Sholl, ACS APPLIED MATERIALS & INTERFACES (2021). (DOI: 10.1021/acsami.1c20583) abstract

Towards autonomous high-throughput multiscale modelling of battery interfaces, ZY Deng and V Kumar and FT Bolle and F Caro and AA Franco and IE Castelli and P Canepa and ZW Seh, ENERGY & ENVIRONMENTAL SCIENCE (2021). (DOI: 10.1039/d1ee02324a) abstract

Catalytic activity, thermal stability and structural evolution of PdCu single-atom alloy catalysts: the effects of size and morphology, Q Liu and XX Wang and L Li and KK Song and YZ Wang and P Qian, RSC ADVANCES, 12, 62-71 (2021). (DOI: 10.1039/d1ra07581k) abstract

Review of research on micromechanical properties of cement-based materials based on molecular dynamics simulation, J Xu and X Chen and G Yang and XL Niu and FJ Chang and G Lacidogna, CONSTRUCTION AND BUILDING MATERIALS, 312, 125389 (2021). (DOI: 10.1016/j.conbuildmat.2021.125389) abstract

Debonding simulation of fibre-matrix interfaces of FRP composites with reactive force field, K Lin and T Yu, CONSTRUCTION AND BUILDING MATERIALS, 312, 125304 (2021). (DOI: 10.1016/j.conbuildmat.2021.125304) abstract

Effects of local elemental ordering on defect-grain boundary interactions in high-entropy alloys, SJ Zhao, JOURNAL OF ALLOYS AND COMPOUNDS, 887, 161314 (2021). (DOI: 10.1016/j.jallcom.2021.161314) abstract

Revealing Pressure Effects in the Anisotropic Combustion of Aluminum Nanoparticles, XY Chang and QZ Chu and DP Chen, JOURNAL OF PHYSICAL CHEMISTRY C (2021). (DOI: 10.1021/acs.jpcc.1c08247) abstract

Thermostructural Characterization of Silicon Carbide Nanocomposite Materials via Molecular Dynamics Simulations, JM Ortiz-Roldan and F Montero-Chacon and E Garcia-Perez and S Calero and AR Ruiz-Salvador and S Hamad, ADVANCED COMPOSITE MATERIALS (2021). (DOI: 10.1080/09243046.2021.2001988) abstract

Spatial Control of Heat Flow at the Nanoscale Using Janus Particles, JD Olarte-Plata and J Gabriel and P Albella and F Bresme, ACS NANO (2021). (DOI: 10.1021/acsnano.1c08220) abstract

Ion Sieve: Tailoring Zn2+ Desolvation Kinetics and Flux toward Dendrite-Free Metallic Zinc Anodes, SQ Jiao and JM Fu and MZ Wu and T Hua and HB Hu, ACS NANO (2021). (DOI: 10.1021/acsnano.1c08638) abstract

Microstructure of the fluid particles around the rigid body at the shear-thickening state toward understanding of the fluid mechanics, R Jono and S Tejima and J Fujita, SCIENTIFIC REPORTS, 11, 24204 (2021). (DOI: 10.1038/s41598-021-03714-w) abstract

Universal Two-Component Dynamics in Supercritical Fluids, PH Sun and JB Hastings and D Ishikawa and AQR Baron and G Monaco, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 13494-13501 (2021). (DOI: 10.1021/acs.jpcb.1c07900) abstract

Data-driven prediction of grain boundary segregation and disordering in high-entropy alloys in a 5D space, CZ Hu and J Luo, MATERIALS HORIZONS (2021). (DOI: 10.1039/d1mh01204e) abstract

Water in an External Electric Field: Comparing Charge Distribution Methods Using ReaxFF Simulations, JP Koski and SG Moore and RC Clay and KA O'Hearn and HM Aktulga and MA Wilson and JA Rackers and JMD Lane and NA Modine, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021). (DOI: 10.1021/acs.jctc.1c00975) abstract

Mechanochemistry of phosphate esters confined between sliding iron surfaces, CA Latorre and JE Remias and JD Moore and HA Spikes and D Dini and JP Ewen, COMMUNICATIONS CHEMISTRY, 4, 178 (2021). (DOI: 10.1038/s42004-021-00615-x) abstract

Specialising neural network potentials for accurate properties and application to the mechanical response of titanium, TQ Wen and R Wang and LY Zhu and LF Zhang and H Wang and DJ Srolovitz and ZX Wu, NPJ COMPUTATIONAL MATERIALS, 7, 206 (2021). (DOI: 10.1038/s41524-021-00661-y) abstract

Insight into the interaction mechanisms of N-2/H2O/CO2/C mixture at extreme conditions by reactive molecular dynamic simulations, JC Ji and WH Zhu, JOURNAL OF THE CHINESE CHEMICAL SOCIETY (2021). (DOI: 10.1002/jccs.202100360) abstract

Thermal Conductivity of Graphitic Carbon Nitride Nanotubes: A Molecular Dynamics Study, H Guo and CQ Huo and L Yang and SW Lin, ADVANCES IN CONDENSED MATTER PHYSICS, 2021, 7188175 (2021). (DOI: 10.1155/2021/7188175) abstract

Systematic Optimization of Ambient Ionization Ion Mobility Mass Spectrometry for Rapid Separation of Isomers, OE Olajide and B Donkor and AM Hamid, JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY (2021). (DOI: 10.1021/jasms.1c00311) abstract

Irradiation-Induced Defects and Their Effects on the Electronic Structures in T-Carbon, Y Cao and C Zhang and Y Liu and BS Li and ZG Yu and YW Zhang, JOURNAL OF PHYSICAL CHEMISTRY C (2021). (DOI: 10.1021/acs.jpcc.1c07861) abstract

Blending Linear and Cyclic Block Copolymers to Manipulate Nanolithographic Feature Dimensions, AD Goodson and MS Rick and JE Troxler and HS Ashbaugh and JNL Albert, ACS APPLIED POLYMER MATERIALS (2021). (DOI: 10.1021/acsapm.1c01313) abstract

Diversifying Databases of Metal Organic Frameworks for High-Throughput Computational Screening, S Majumdar and SM Moosavi and KM Jablonka and D Ongari and B Smit, ACS APPLIED MATERIALS & INTERFACES (2021). (DOI: 10.1021/acsami.1c16220) abstract

Twinning mechanism asymmetry in body-centered cubic tantalum under 001 uniaxial compression/tension, GB Wei and HX Xie and FX Yin and GH Lu, PHYSICAL REVIEW MATERIALS, 5, 123604 (2021). (DOI: 10.1103/PhysRevMaterials.5.123604) abstract

Micro-mechanical properties and damage mechanisms of coal under cyclic loading: A nanoindentation experiment and molecular dynamics simulation, JQ Meng and ZH Cao and S Zhang and C Wang and BS Nie, MOLECULAR SIMULATION (2021). (DOI: 10.1080/08927022.2021.2015070) abstract

Effects of intermetallic compound layer thickness on the mechanical properties of silicon-copper interface, CY Ji and XT Cai and Z Zhou and F Dong and S Liu and B Gao, MATERIALS & DESIGN, 212, 110251 (2021). (DOI: 10.1016/j.matdes.2021.110251) abstract

Spectral estimation from simulations via sketching, ZS Huang and S Becker, JOURNAL OF COMPUTATIONAL PHYSICS, 447, 110686 (2021). (DOI: 10.1016/ abstract

Experimental and theoretical study on dissociation thermodynamics and kinetics of hydrogen-propane hydrate, PF Wang and KH Li and JY Yang and JL Zhu and YS Zhao and Y Teng, CHEMICAL ENGINEERING JOURNAL, 426, 131279 (2021). (DOI: 10.1016/j.cej.2021.131279) abstract

Evaporation of R1234yf, R1234ze(E) and R1234ze(Z) on Cu surface: A molecular dynamics study, XX Deng and YT Xiao and QB Li and C He and SK Wang, JOURNAL OF MOLECULAR LIQUIDS, 344, 117844 (2021). (DOI: 10.1016/j.molliq.2021.117844) abstract

On elemental and isotopic fractionation of noble gases in geological fluids by molecular diffusion, H Hoang and KH Ho and A Battani and M Pujol and G Galliero, GEOCHIMICA ET COSMOCHIMICA ACTA, 315, 172-184 (2021). (DOI: 10.1016/j.gca.2021.09.002) abstract

Integration of a Wigner effect-based energy storage system with an advanced nuclear reactor, R Ponciroli and N Stauff and ZG Mei and P Shriwise and L Brockmeyer and Y Cao and B Feng and P Romano, NUCLEAR ENGINEERING AND DESIGN, 385, 111521 (2021). (DOI: 10.1016/j.nucengdes.2021.111521) abstract

Flow reduction of hydrocarbon liquid in silica nanochannel: Insight from many-body dissipative particle dynamics simulations, Q Rao and YD Xia and JY Li and M Deo and Z Li, JOURNAL OF MOLECULAR LIQUIDS, 344, 117673 (2021). (DOI: 10.1016/j.molliq.2021.117673) abstract

Revealing the role of hydrogen bonding interactions and supramolecular complexes in lignin dissolution by deep eutectic solvents, QW Li and Y Dong and KD Hammond and CX Wan, JOURNAL OF MOLECULAR LIQUIDS, 344, 117779 (2021). (DOI: 10.1016/j.molliq.2021.117779) abstract

Sub-nanometre pore adsorption of methane in kerogen, RX Wang and J Li and L Gibelli and ZL Guo and MK Borg, CHEMICAL ENGINEERING JOURNAL, 426, 130984 (2021). (DOI: 10.1016/j.cej.2021.130984) abstract

Dislocation Loops in Proton Irradiated Uranium-Nitrogen-Oxygen System, PY Xiu and MM Jin and K Bawane and B Tyburska-Puschel and BJ Jaques and KG Field and JJ Giglio and LF He, JOURNAL OF NUCLEAR MATERIALS, 557, 153244 (2021). (DOI: 10.1016/j.jnucmat.2021.153244) abstract

MD simulation of two-temperature model in ion irradiation of 3C-SiC: Effects of electronic and nuclear stopping coupling, ion energy and crystal orientation, JT Wu and ZW Xu and JL Zhao and M Rommel and K Nordlund and F Ren and FZ Fang, JOURNAL OF NUCLEAR MATERIALS, 557, 153313 (2021). (DOI: 10.1016/j.jnucmat.2021.153313) abstract

The mobility of small, over-pressurized helium bubbles in tungsten at 2000 K, ZJ Bergstrom and D Perez and E Martinez, JOURNAL OF NUCLEAR MATERIALS, 557, 153306 (2021). (DOI: 10.1016/j.jnucmat.2021.153306) abstract

Nanostructuring enforced sandwich-tubular CNT-Cu interconnects, PJ Wang and Q Cao and YC Lan and HX Zhu and S Liu and Q Peng, COMPOSITE STRUCTURES, 278, 114705 (2021). (DOI: 10.1016/j.compstruct.2021.114705) abstract

Molecular design and fabrication of PIM-1/polyphosphazene blend membranes with high performance for CO2/N-2 separation, AK Sekizkardes and S Budhathoki and LX Zhu and V Kusuma and Z Tong and JS McNally and JA Steckel and SL Yi and D Hopkinson, JOURNAL OF MEMBRANE SCIENCE, 640, 119764 (2021). (DOI: 10.1016/j.memsci.2021.119764) abstract

Modification mechanism of collaborative ions implanted into 4H-SiC by atomic simulation and experiment, Q Kang and XD Fang and C Wu and H Sun and B Tian and LB Zhao and SL Wang and ZD Jiang and N Zhu and R Maeda and MJ Zhang and YJ Lv, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 212, 106832 (2021). (DOI: 10.1016/j.ijmecsci.2021.106832) abstract

Graphene Origami-Enabled Auxetic Metallic Metamaterials: An Atomistic Insight, SY Zhao and YY Zhang and YH Zhang and J Yang and S Kitipornchai, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 212, 106814 (2021). (DOI: 10.1016/j.ijmecsci.2021.106814) abstract

True driving force and characteristics of water transport in osmotic membranes, LF Song and M Heiranian and M Elimelech, DESALINATION, 520, 115360 (2021). (DOI: 10.1016/j.desal.2021.115360) abstract

Atomistic simulations to study the effect of helium nanobubble on the shear deformation of nickel crystal, AK Sharma and SS Sharma and SK Singh and A Parashar, JOURNAL OF NUCLEAR MATERIALS, 557, 153245 (2021). (DOI: 10.1016/j.jnucmat.2021.153245) abstract

Origin of the Stokes-Einstein deviation in liquid Al-Si, N Zhan and JR Kitchin, MOLECULAR SIMULATION (2021). (DOI: 10.1080/08927022.2021.2012572) abstract

Width and Clustering of Ion-Conducting Channels in Fuel Cell Membranes Are Insensitive to the Length of Ion Tethers, A Barnett and JB Lu and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY C (2021). (DOI: 10.1021/acs.jpcc.1c09097) abstract

Is the water/Pt(111) interface ordered at room temperature?, AEG Mikkelsen and J Schiotz and T Vegge and KW Jacobsen, JOURNAL OF CHEMICAL PHYSICS, 155, 224701 (2021). (DOI: 10.1063/5.0077580) abstract

Wielding the power of interactive molecular simulations, A Lanrezac and N Ferey and M Baaden, WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, e1594 (2021). (DOI: 10.1002/wcms.1594) abstract

An investigation of some H2S thermodynamical properties at the water interface under pressurised conditions through molecular dynamics, K Ofori and CM Phan and A Barifcani and S Iglauer, MOLECULAR PHYSICS (2021). (DOI: 10.1080/00268976.2021.2011972) abstract

Atomic structure evolutions and mechanisms of the crystallization pathway of liquid Al during rapid cooling, LL Zhou and JM Pan and L Lang and ZA Tian and YF Mo and KJ Dong, RSC ADVANCES, 11, 39829-39837 (2021). (DOI: 10.1039/d1ra06777j) abstract

Molecular simulation study of oil-water two-phase fluid transport in shale inorganic nanopores, W Zhang and QH Feng and ZH Jin and XD Xing and S Wang, CHEMICAL ENGINEERING SCIENCE, 245, 116948 (2021). (DOI: 10.1016/j.ces.2021.116948) abstract

Temperature-dependent thermal transport of single molecular junctions from semiclassical Langevin molecular dynamics, G Li and BZ Hu and N Yang and JT Lu, PHYSICAL REVIEW B, 104, 245413 (2021). (DOI: 10.1103/PhysRevB.104.245413) abstract

Heat transport in liquid water from first-principles and deep neural network simulations, D Tisi and LF Zhang and R Bertossa and H Wang and R Car and S Baroni, PHYSICAL REVIEW B, 104, 224202 (2021). (DOI: 10.1103/PhysRevB.104.224202) abstract

Finding defects in disorder: Strain-dependent structural fingerprint of plasticity in granular materials, SQ Xiao and H Liu and ENG Bao and EMY Li and CRLE Yang and YQ Tang and J Zhou and M Bauchy, APPLIED PHYSICS LETTERS, 119, 241904 (2021). (DOI: 10.1063/5.0068508) abstract

Pore Size Dependence of Permeability in Bicontinuous Nanoporous Media, C Liu and PS Branicio, LANGMUIR, 37, 14866-14877 (2021). (DOI: 10.1021/acs.langmuir.1c02615) abstract

Stress-Dependent Chemo-Mechanical Performance of Amorphous Si Anodes for Li-Ion Batteries upon Lithiation, MC Wang and H Ye and CX Zhai and G Yang, ACS APPLIED ENERGY MATERIALS (2021). (DOI: 10.1021/acsaem.1c03394) abstract

Magnetically Collected Platinum/Nickel Alloy Nanoparticles as Catalysts for Hydrogen Evolution, S Ekeroth and J Ekspong and DK Perivoliotis and S Sharma and R Boyd and N Brenning and E Gracia-Espino and L Edman and U Helmersson and T Wagberg, ACS APPLIED NANO MATERIALS (2021). (DOI: 10.1021/acsanm.1c01676) abstract

Vesicle shape transformations driven by confined active filaments, MSE Peterson and A Baskaran and MF Hagan, NATURE COMMUNICATIONS, 12, 7247 (2021). (DOI: 10.1038/s41467-021-27310-8) abstract

Subnano-sized silicon anode via crystal growth inhibition mechanism and its application in a prototype battery pack, J Sung and N Kim and J Ma and JH Lee and SH Joo and T Lee and S Chae and M Yoon and Y Lee and J Hwang and SK Kwak and J Cho, NATURE ENERGY, 6, 1164-1175 (2021). (DOI: 10.1038/s41560-021-00945-z) abstract

Glide Mobility of a-Type Edge Dislocations in Aluminum Nitride by Molecular Dynamics Simulation, YT Zhao and DY Fu and QK Wang and JL Huang and D Lei and ZM Ren and L Wu, ACS OMEGA (2021). (DOI: 10.1021/acsomega.1c05483) abstract

Modeling charge transport in gold nanogranular films, M Lopez-Suarez and C Melis and L Colombo and W Tarantino, PHYSICAL REVIEW MATERIALS, 5, 126001 (2021). (DOI: 10.1103/PhysRevMaterials.5.126001) abstract

Unraveling Mg < c plus a & rang; slip using neural network potential, MS Nitol and S Mun and DE Dickel and CD Barrett, PHILOSOPHICAL MAGAZINE (2021). (DOI: 10.1080/14786435.2021.2012289) abstract

Carbon doped lead-free perovskite with superior mechanical and thermal stability, B Farhadi and F Zabihi and SY Yang and I Lugoloobi and AM Liu, MOLECULAR PHYSICS (2021). (DOI: 10.1080/00268976.2021.2013555) abstract

Annealing of aluminum nanoparticle and the formation of ethanol-ether binary coating layer on aluminum nanoparticle surface: A molecular dynamic study, RC Sun and PH Sui and PA Liu and L Wang and H Qi and T Yan, MODERN PHYSICS LETTERS B, 35, 2150518 (2021). (DOI: 10.1142/S0217984921505187) abstract

Capture efficiency and bias from the defect dynamics near grain boundaries in BCC Fe using mesoscale simulations, J Chai and S Jin and Z Yu and HX Xu and GH Lu, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 93, 169-177 (2021). (DOI: 10.1016/j.jmst.2021.02.046) abstract

Increasing high-temperature fatigue resistance of polysynthetic twinned TiAl single crystal by plastic strain delocalization, Y Chen and YD Cao and ZX Qi and G Chen, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 93, 53-59 (2021). (DOI: 10.1016/j.jmst.2021.03.050) abstract

Plastic deformation and strengthening mechanism of FCC/HCP nano- laminated dual-phase CoCrFeMnNi high entropy alloy, C Huang and Y Yao and XH Peng and SH Chen, NANOTECHNOLOGY, 32, 505724 (2021). (DOI: 10.1088/1361-6528/ac2980) abstract

Medium-range atomic correlation in simple liquids. II. Theory of temperature dependence, T Egami and CW Ryu, PHYSICAL REVIEW E, 104, 064110 (2021). (DOI: 10.1103/PhysRevE.104.064110) abstract

Cargo Release from Nonenveloped Viruses and Virus-like Nanoparticles: Capsid Rupture or Pore Formation, L Sukenik and L Mukhamedova and M Prochazkova and K Skubnik and P Plevka and R Vacha, ACS NANO (2021). (DOI: 10.1021/acsnano.1c04814) abstract

Molecular Simulations of Surfactant Adsorption on Iron Oxide from Hydrocarbon Solvents, PN Acero and S Mohr and M Bernabei and C Fernandez and B Dominguez and JP Ewen, LANGMUIR, 37, 14582-14596 (2021). (DOI: 10.1021/acs.langmuir.1c02133) abstract

Mechanism of Facilitation of Ion Mobility in Low-Water-Content Fuel Cell Membranes, A Barnett and JB Lu and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY C (2021). (DOI: 10.1021/acs.jpcc.1c09096) abstract

Effects of Ti Doping on Structure and Internal Stress of Amorphous Carbon Films on the gamma-Fe Substrate: Molecular Dynamics Simulation, SL Zhang and W Shao and LX Rao and QZ He and YF Zhou and XL Xing and QX Yang, LANGMUIR, 37, 14072-14080 (2021). (DOI: 10.1021/acs.langmuir.1c02145) abstract

Low-Frequency Excess Vibrational Modes in Two-Dimensional Glasses, LJ Wang and G Szamel and E Flenner, PHYSICAL REVIEW LETTERS, 127, 248001 (2021). (DOI: 10.1103/PhysRevLett.127.248001) abstract

Methodology and meaning of computing heat flux via atomic stress in systems with constraint dynamics, D Surblys and H Matsubara and G Kikugawa and T Ohara, JOURNAL OF APPLIED PHYSICS, 130, 215104 (2021). (DOI: 10.1063/5.0070930) abstract

Thermal gradient effect on helium and self-interstitial transport in tungsten, E Martinez and N Mathew and D Perez and S Blondel and D Dasgupta and BD Wirth and D Maroudas, JOURNAL OF APPLIED PHYSICS, 130, 215904 (2021). (DOI: 10.1063/5.0071935) abstract

Thermal conductivity prediction by atomistic simulation methods: Recent advances and detailed comparison, XK Gu and ZY Fan and H Bao, JOURNAL OF APPLIED PHYSICS, 130, 210902 (2021). (DOI: 10.1063/5.0069175) abstract

Understanding the phase transformation mechanisms that affect the dynamic response of Fe-based microstructures at the atomic scales, A Mishra and J Lind and M Kumar and AM Dongare, JOURNAL OF APPLIED PHYSICS, 130, 215902 (2021). (DOI: 10.1063/5.0069935) abstract

Thermal conductivity of single-walled carbon nanotubes under torsional deformation, H Nagaya and JH Cho and T Hori, JOURNAL OF APPLIED PHYSICS, 130, 215106 (2021). (DOI: 10.1063/5.0073709) abstract

The L-G phase transition in binary Cu-Zr metallic liquids, Q An and WL Johnson and K Samwer and SL Corona and YD Shen and WA Goddard, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 497-506 (2021). (DOI: 10.1039/d1cp04157f) abstract

Giant configurational softening controls atomic-level process of shear banding in metallic glasses, ZY Yang and LH Dai, PHYSICAL REVIEW MATERIALS, 5, 123602 (2021). (DOI: 10.1103/PhysRevMaterials.5.123602) abstract

A geometric criterion for the optimal spreading of active polymers in porous media, C Kurzthaler and S Mandal and T Bhattacharjee and H Lowen and SS Datta and HA Stone, NATURE COMMUNICATIONS, 12, 7088 (2021). (DOI: 10.1038/s41467-021-26942-0) abstract

Grain-size dependence and anisotropy of nanoscale thermal transport in MgO, S Fujii and K Funai and T Yokoi and M Yoshiya, APPLIED PHYSICS LETTERS, 119, 231604 (2021). (DOI: 10.1063/5.0075854) abstract

Effect of laser-induced ultrasound treatment on material structure in laser surface treatment for selective laser melting applications, IA Ivanov and VS Dub and AA Karabutov and EB Cherepetskaya and AS Bychkov and IA Kudinov and AA Gapeev and MD Krivilyov and NN Simakov and SA Gruzd and SL Lomaev and VV Dremov and PV Chirkov and RM Kichigin and AV Karavaev and MY Anufriev and KE Kuper, SCIENTIFIC REPORTS, 11, 23501 (2021). (DOI: 10.1038/s41598-021-02895-8) abstract

Toward enzyme-responsive polymersome drug delivery, BC Paruchuri and V Gopal and S Sarupria and J Larsen, NANOMEDICINE, 16, 2679-2693 (2021). (DOI: 10.2217/nnm-2021-0194) abstract

Nitrogen-Induced Changes in the Electronic and Structural Properties of 4H-SiC (0001)/SiO2 Interfaces, L Wang and S Dhar and LC Feldman and MA Kuroda, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 2100224 (2021). (DOI: 10.1002/pssb.202100224) abstract

Determining the bound water content of montmorillonite from molecular simulations, SQ Zhang and HF Pei, ENGINEERING GEOLOGY, 294, 106353 (2021). (DOI: 10.1016/j.enggeo.2021.106353) abstract

Grain size dependence of cracking performance in polycrystalline NiTi alloys, GQ Xie and F Wang and B Song and JL Cheng and J Wang and XG Zeng, JOURNAL OF ALLOYS AND COMPOUNDS, 884, 161132 (2021). (DOI: 10.1016/j.jallcom.2021.161132) abstract

Effects of hydrogenation on the tensile and shear mechanical properties of defective penta-graphene, TW Han and JB Dong and XY Wang and XY Zhang and YK Lv and F Scarpa, NANOTECHNOLOGY, 32, 495706 (2021). (DOI: 10.1088/1361-6528/ac20fb) abstract

Frenkel Line in Nitrogen Terminates at the Triple Point, CG Pruteanu and M Kirsz and GJ Ackland, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12, 11609-11615 (2021). (DOI: 10.1021/acs.jpclett.1c03206) abstract

Fatigue in assemblies of indefatigable carbon nanotubes, N Gupta and ES Penev and BI Yakobson, SCIENCE ADVANCES, 7, eabj6996 (2021). (DOI: 10.1126/sciadv.abj6996) abstract

Nonuniqueness of hydrodynamic dispersion revealed using fast 4D synchrotron x-ray imaging, YQ Chen and H Steeb and H Erfani and NK Karadimitriou and MS Walczak and M Ruf and D Lee and SY An and S Hasan and T Connolley and NT Vo and V Niasar, SCIENCE ADVANCES, 7, eabj0960 (2021). (DOI: 10.1126/sciadv.abj0960) abstract

Molecular Dynamics Study on Mechanical Properties of Nanopolycrystalline Cu-Sn Alloy, GD Zhang and JS Zhao and PF Wang and XY Li and YD Liu and XY Fu, MATERIALS, 14, 7782 (2021). (DOI: 10.3390/ma14247782) abstract

Thermal behaviour, kinetics and mechanisms of CO2 interactions with graphene: An atomic scale reactive molecular dynamic study, KJ Li and R Khanna and H Zhang and A Conejo and SF Ma and Z Liang and GY Li and M Barati and JL Zhang, CHEMICAL ENGINEERING JOURNAL, 425, 131529 (2021). (DOI: 10.1016/j.cej.2021.131529) abstract

Armchair Janus MoSSe Nanoribbon with Spontaneous Curling: A First- Principles Study, NZ Sun and MC Wang and RG Quhe and YM Liu and WJ Liu and ZL Guo and H Ye, NANOMATERIALS, 11, 3442 (2021). (DOI: 10.3390/nano11123442) abstract

Monoclinic Phase and Competition Between Transformation Modes in the Phase Transition Between Orthorhombic and Triclinic Phases of Crystalline Polyethylene, IA Strelnikov and EA Zubova, MACROMOLECULAR RESEARCH, 29, 851-854 (2021). (DOI: 10.1007/s13233-021-9101-9) abstract

Polymorph selection of magnesium under different pressures: A simulation study, W Liu and BQ Wu and ZA Tian and YF Mo and TF Xi and ZY Wan and RS Liu and HR Liu, CHINESE PHYSICS B, 31, 016103 (2021). (DOI: 10.1088/1674-1056/ac2e5e) abstract

From excess to absolute adsorption isotherm: The effect of the adsorbed density, H Ghasemzadeh and S Babaei and S Tesson and J Azamat and M Ostadhassan, CHEMICAL ENGINEERING JOURNAL, 425, 131495 (2021). (DOI: 10.1016/j.cej.2021.131495) abstract

Mechanical response to axial strain in WS2 nanotubes, S Mejia-Rosales and SA Sandoval-Salazar and A Soria-Sanchez and JD Vazquez-Palafox, PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL, 31, 898-903 (2021). (DOI: 10.1016/j.pnsc.2021.11.004) abstract

Columnar Aggregates of Azobenzene Stars: Exploring Intermolecular Interactions, Structure, and Stability in Atomistic Simulations, M Koch and M Saphiannikova and O Guskova, MOLECULES, 26, 7598 (2021). (DOI: 10.3390/molecules26247598) abstract

Measurement and analysis of GPU-accelerated applications with HPCToolkit, KR Zhou and L Adhianto and J Anderson and A Cherian and D Grubisic and M Krentel and YM Liu and XZ Meng and J Mellor-Crummey, PARALLEL COMPUTING, 108, 102837 (2021). (DOI: 10.1016/j.parco.2021.102837) abstract

Evaluating MPI resource usage summary statistics, KB Ferreira and S Levy, PARALLEL COMPUTING, 108, 102825 (2021). (DOI: 10.1016/j.parco.2021.102825) abstract

The Cohesive Energy and Vibration Characteristics of Parallel Single- Walled Carbon Nanotubes, J Wang and YF Chen and PS Yu, MOLECULES, 26, 7470 (2021). (DOI: 10.3390/molecules26247470) abstract

Cyclic Photoisomerization of Azobenzene in Atomistic Simulations: Modeling the Effect of Light on Columnar Aggregates of Azo Stars, M Koch and M Saphiannikova and O Guskova, MOLECULES, 26, 7674 (2021). (DOI: 10.3390/molecules26247674) abstract

Influence of Crystal Plasticity Parameters on the Strain Hardening Behavior of Polycrystals, M Shahmardani and N Vajragupta and A Hartmaier, CRYSTALS, 11, 1473 (2021). (DOI: 10.3390/cryst11121473) abstract

Crowdion in Deformed FCC Metal. Atomistic Modeling, SA Starikov and AR Kuznetsov and VV Sagaradze, PHYSICS OF METALS AND METALLOGRAPHY, 122, 1207-1212 (2021). (DOI: 10.1134/S0031918X21120115) abstract

Reconfigurable Disk-like Microswarm under a Sawtooth Magnetic Field, T Zhang and YG Deng and B Zhou and JY Liu and YF Su and M Li and WW Zhang, MICROMACHINES, 12, 1529 (2021). (DOI: 10.3390/mi12121529) abstract

Pressure Dependence of Structural and Mechanical Properties of Single- Crystal Tungsten: A Molecular Dynamics Study, XP Liu and KZ Xu and H Zhai, METALS, 11, 1898 (2021). (DOI: 10.3390/met11121898) abstract

Electrospun Biodegradable Nanofibers Coated Homogenously by Cu Magnetron Sputtering Exhibit Fast Ion Release. Computational and Experimental Study, AM Manakhov and NA Sitnikova and AR Tsygankova and AY Alekseev and LS Adamenko and E Permyakova and VS Baidyshev and ZI Popov and L Blahova and M Elias and L Zajickova and AO Solovieva, MEMBRANES, 11, 965 (2021). (DOI: 10.3390/membranes11120965) abstract

JAX, MD A framework for differentiable physics, SS Schoenholz and ED Cubuk, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, 2021, 124016 (2021). (DOI: 10.1088/1742-5468/ac3ae9) abstract

The Structure of the Electric Double Layer of the Protic Ionic Liquid DemaTfO Analyzed by Atomic Force Spectroscopy, C Rodenbucher and YZ Chen and K Wippermann and PM Kowalski and M Giesen and D Mayer and F Hausen and C Korte, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 22, 12653 (2021). (DOI: 10.3390/ijms222312653) abstract

Molecular-Dynamics Simulations of the Emergence of Surface Roughness in a Polymer under Compression, R Vacher and AS de Wijn, MATERIALS, 14, 7327 (2021). (DOI: 10.3390/ma14237327) abstract

Bending characteristics of carbon nanotubes: Micropolar elasticity models and molecular dynamics simulations, R Izadi and M Tuna and P Trovalusci and N Fantuzzi, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES (2021). (DOI: 10.1080/15376494.2021.2011499) abstract

Uncertainty quantification and prediction for mechanical properties of graphene aerogels via Gaussian process metamodels, BW Zheng and ZY Zheng and GX Gu, NANO FUTURES, 5, 045004 (2021). (DOI: 10.1088/2399-1984/ac3c8f) abstract

A deep learning augmented genetic algorithm approach to polycrystalline 2D material fracture discovery and design, AJ Lew and MJ Buehler, APPLIED PHYSICS REVIEWS, 8, 041414 (2021). (DOI: 10.1063/5.0057162) abstract

On-demand evaporation mode of sessile droplet by designing substrate surface wettability patterns, YS Wen and YS Liu, PHYSICS OF FLUIDS, 33, 122015 (2021). (DOI: 10.1063/5.0073676) abstract

Quantitative prediction of rolling dynamics of leukocyte-inspired microroller in blood flow, XJ Qi and S Wang and SH Ma and KQ Han and X Bian and XJ Li, PHYSICS OF FLUIDS, 33, 121908 (2021). (DOI: 10.1063/5.0072842) abstract

Real-space imaging of nanoparticle transport and interaction dynamics by graphene liquid cell TEM, S Kang and JH Kim and M Lee and JW Yu and J Kim and D Kang and H Baek and Y Bae and BH Kim and S Kang and S Shim and SJ Park and WB Lee and T Hyeon and J Sung and J Park, SCIENCE ADVANCES, 7, eabi5419 (2021). (DOI: 10.1126/sciadv.abi5419) abstract

Molecular dynamics simulations of hydrogen isotope exchange in tungsten vacancies, O Lindblom and T Ahlgren and K Heinola, NUCLEAR MATERIALS AND ENERGY, 29, 101099 (2021). (DOI: 10.1016/j.nme.2021.101099) abstract

Twin boundary reversibility characteristics in alpha-Fe, J Veerababu and G Sainath and A Nagesha, MATERIALS TODAY COMMUNICATIONS, 29, 102970 (2021). (DOI: 10.1016/j.mtcomm.2021.102970) abstract

Extension of PC-SAFT equation of state to include mineral surface effect in fluid properties using molecular dynamic simulation, SA Goltapeh and S Abdolahi and R Miri and H Hellevang, SUSTAINABLE ENERGY TECHNOLOGIES AND ASSESSMENTS, 48, 101624 (2021). (DOI: 10.1016/j.seta.2021.101624) abstract

Effect of off-stoichiometry on the thermal conductivity of amorphous GeTe, MJ Leng and BH Wu and AJ Lu and LC Wu and CR Wang and ZT Song, PHYSICA SCRIPTA, 96, 125730 (2021). (DOI: 10.1088/1402-4896/ac40d8) abstract

Structural evolution of SiC sheet in a graphene-based in-plane hybrid system upon heating using molecular dynamics simulation, HTT Nguyen, THIN SOLID FILMS, 739, 138992 (2021). (DOI: 10.1016/j.tsf.2021.138992) abstract

Deformation mechanism and tensile properties of nanocrystalline CoCrCuFeNi high-entropy alloy: a molecular dynamics simulation study, AS Tran, PHYSICA SCRIPTA, 96, 125410 (2021). (DOI: 10.1088/1402-4896/ac3f6a) abstract

Iterative diffraction pattern retrieval from a single focal construct geometry image, XH Chen and T Xue and BZ Tan and XY Li and J Li, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 54, 1606-1614 (2021). (DOI: 10.1107/S1600576721009626) abstract

Mobility of dislocations in FeNiCrCoCu high entropy alloys, YX Shen and DE Spearot, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 085017 (2021). (DOI: 10.1088/1361-651X/ac336a) abstract

Wetting Transition of Active Brownian Particles on a Thin Membrane, F Turci and NB Wilding, PHYSICAL REVIEW LETTERS, 127, 238002 (2021). (DOI: 10.1103/PhysRevLett.127.238002) abstract

Temperature and indenter radius effects on mechanical properties of copper during nanoindentation: a molecular dynamic simulation study, IH Sahputra, EUROPEAN PHYSICAL JOURNAL B, 94, 237 (2021). (DOI: 10.1140/epjb/s10051-021-00253-1) abstract

Effect of void in deformation and damage mechanism of single crystal copper: a molecular dynamics study, A Rajput and SK Paul, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 085013 (2021). (DOI: 10.1088/1361-651X/ac3051) abstract

Atomic insights into the quasi-elastic response in shock reloading of shocked metals, ST Wang and H Pan and X Wang and JW Yin and XM Hu and W Xu and P Wang, RESULTS IN PHYSICS, 31, 104954 (2021). (DOI: 10.1016/j.rinp.2021.104954) abstract

Slip band formation in low and high solute aluminum: a combined experimental and modeling study, A Prakash and TN Tak and NN Pai and SVSN Murty and PJ Guruprasad and RD Doherty and I Samajdar, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 085016 (2021). (DOI: 10.1088/1361-651X/ac3369) abstract

Atomistic studies of ductile fracture of a single crystalline cantor alloy containing a crack at cryogenic temperatures, WM Ji and MS Wu, ENGINEERING FRACTURE MECHANICS, 258, 108120 (2021). (DOI: 10.1016/j.engfracmech.2021.108120) abstract

Enhanced mechanical properties of epoxy-based nanocomposites reinforced with functionalized carbon nanobuds, H Badjian and AR Setoodeh and O Bavi and T Rabczuk, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 127, 945 (2021). (DOI: 10.1007/s00339-021-05095-3) abstract

Orientation effect on intergranular fracture behaviors along symmetrical tilt grain boundaries in bcc iron, ZF Zhao and YF Wang and B Safaei and H Long and FL Chu and YG Wei, MATERIALS TODAY COMMUNICATIONS, 29, 102981 (2021). (DOI: 10.1016/j.mtcomm.2021.102981) abstract

Computational modeling of green hydrogen generation from photocatalytic H2S splitting: Overview and perspectives, YT Li and D Bahamon and M Sinnokrot and K Al-Ali and G Palmisano and LF Vega, JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY C-PHOTOCHEMISTRY REVIEWS, 49, 100456 (2021). (DOI: 10.1016/j.jphotochemrev.2021.100456) abstract

Dissipative particle dynamics simulations in colloid and Interface science: a review, KP Santo and AV Neimark, ADVANCES IN COLLOID AND INTERFACE SCIENCE, 298, 102545 (2021). (DOI: 10.1016/j.cis.2021.102545) abstract

Mechanical properties, phase transitions, and fragmentation mechanisms of 6H, 3C, and amorphous SiC nanoparticles under compression, KW Kayang and AN Volkov, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 127, 921 (2021). (DOI: 10.1007/s00339-021-05066-8) abstract

Conical coiled carbon nanotubes with highly controllable mechanical properties, T Karbaschi and A Sharifian and P Fareghi and M Baghani and JY Wu and M Baniassadi, MATERIALS TODAY COMMUNICATIONS, 29, 102927 (2021). (DOI: 10.1016/j.mtcomm.2021.102927) abstract

A critical assessment of interatomic potentials for modelling lattice defects in forsterite Mg2SiO4 from 0 to 12 GPa, P Hirel and J Furstoss and P Carrez, PHYSICS AND CHEMISTRY OF MINERALS, 48, 46 (2021). (DOI: 10.1007/s00269-021-01170-6) abstract

Effects of Al on crack propagation in titanium alloys and the governing toughening mechanism, H Zhang and XQ Ou and XY Zhang and HG Yan and KC Zhou and M Song, MECHANICS OF MATERIALS, 163, 104107 (2021). (DOI: 10.1016/j.mechmat.2021.104107) abstract

Phase transition in aluminum hydride nanoparticles coated with different atomic structures using molecular dynamics method, KF Chen and KR Zeng and R Sabetvand, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 129, 105689 (2021). (DOI: 10.1016/j.icheatmasstransfer.2021.105689) abstract

Surface tension of aluminum-oxygen system: A molecular dynamics study, E Yousefi and YQ Sun and A Kunwar and MX Guo and N Moelans and D Seveno, ACTA MATERIALIA, 221, 117430 (2021). (DOI: 10.1016/j.actamat.2021.117430) abstract

Thermal conductivity of CNT-water nanofluid at different temperatures, volume fractions, and diameters: experimental investigation and molecular dynamics simulations, F Jabbari and A Rajabpour and S Saedodin, MICROFLUIDICS AND NANOFLUIDICS, 25, 102 (2021). (DOI: 10.1007/s10404-021-02489-w) abstract

Diffusion in hypo-stoichiometric uranium mononitride, JJ Li and ST Murphy, PROGRESS IN NUCLEAR ENERGY, 142, 103995 (2021). (DOI: 10.1016/j.pnucene.2021.103995) abstract

Mechanisms of surface nanostructuring of Al2O3 and MgO by grazing incidence irradiation with swift heavy ions, M Karlusic and RA Rymzhanov and JH O'Connell and L Brockers and KT Luketic and Z Siketic and S Fazinic and P Dubcek and M Jaksic and G Provatas and N Medvedev and AE Volkov and M Schleberger, SURFACES AND INTERFACES, 27, 101508 (2021). (DOI: 10.1016/j.surfin.2021.101508) abstract

Fabrication of three-dimensional sin-shaped ripples using a multi-tip diamond tool based on the force modulation approach, YZ Wang and PF Fan and XC Luo and YQ Geng and S Goel and W Wu and G Li and YD Yan, JOURNAL OF MANUFACTURING PROCESSES, 72, 262-273 (2021). (DOI: 10.1016/j.jmapro.2021.10.032) abstract

Achieving Macroscale Liquid Superlubricity Using Lubricant Mixtures of Glycerol and Propanediol, Q Ma and W Wang and GN Dong, TRIBOLOGY LETTERS, 69, 159 (2021). (DOI: 10.1007/s11249-021-01519-6) abstract

Molecular dynamics simulations of screw dislocation mobility in bcc Nb, N Zotov and B Grabowski, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 085007 (2021). (DOI: 10.1088/1361-651X/ac2b02) abstract

The effect of cell-size, cross-linking ratio, and force fields on the determination of properties of epoxy crosslinked by heuristic protocol, M Erdol and AES Konukman and AS Oktem, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 085004 (2021). (DOI: 10.1088/1361-651X/ac2798) abstract

Influence of surface stress on the mechanical response of nanoporous metals studied by an atomistically informed continuum model, AJ Klomp and A Stukowski and R Muller and K Albe and F Diewald, ACTA MATERIALIA, 221, 117373 (2021). (DOI: 10.1016/j.actamat.2021.117373) abstract

Tuning strength-ductility combination on selective laser melted 316L stainless steel through gradient heterogeneous structure, Y Liu and JP Sun and YT Fu and BQ Xu and BJ Li and SS Xu and PL Huang and JN Cheng and Y Han and J Han and GS Wu, ADDITIVE MANUFACTURING, 48, 102373 (2021). (DOI: 10.1016/j.addma.2021.102373) abstract

Role of local chemical fluctuations in the shock dynamics of medium entropy alloy CoCrNi, ZC Xie and WR Jian and SZ Xu and IJ Beyerlein and XQ Zhang and ZH Wang and XH Yao, ACTA MATERIALIA, 221, 117380 (2021). (DOI: 10.1016/j.actamat.2021.117380) abstract

Molecular dynamics simulation of primary radiation damage in W-Ta alloys: Effect of tantalum, RY Qiu and YC Chen and LX Liu and ZX Liu and N Gao and WY Hu and HQ Deng, JOURNAL OF NUCLEAR MATERIALS, 556, 153162 (2021). (DOI: 10.1016/j.jnucmat.2021.153162) abstract

Fatigue crack propagation in carbon steel using RVE based model, ZX Cheng and H Wang and GR Liu, ENGINEERING FRACTURE MECHANICS, 258, 108050 (2021). (DOI: 10.1016/j.engfracmech.2021.108050) abstract

Molecular Dynamics Simulation of Sliding Friction Between Crystalline Cotton Fiber and Cr, Z Yan and KX Jiang and WJ Fang and H Cao and YQ Zhang, TRIBOLOGY LETTERS, 69, 153 (2021). (DOI: 10.1007/s11249-021-01533-8) abstract

Deformation mechanism of bimodal nanotwinned Cu-Ag alloy with grain boundary affect zone segregation, F Zhang and G Li and JQ Zhou, MATERIALS TODAY COMMUNICATIONS, 29, 102856 (2021). (DOI: 10.1016/j.mtcomm.2021.102856) abstract

Atomistic insight into the solid-solid phase transitions in iron nanotube: A molecular dynamics study, T Ruan and BJ Wang and Y Li and C Xu, MATERIALS TODAY COMMUNICATIONS, 29, 102833 (2021). (DOI: 10.1016/j.mtcomm.2021.102833) abstract

Effects of precipitate on the phase transformation of single-crystal NiTi alloy under thermal and mechanical loads: A molecular dynamics study, S Ataollahi and MJ Mahtabi, MATERIALS TODAY COMMUNICATIONS, 29, 102859 (2021). (DOI: 10.1016/j.mtcomm.2021.102859) abstract

Nanoscale Continuous Directional Motion Driven by a Cyclic Thermal Field, YC Chen and JT Leng and ZR Guo and YY Zhang and TC Chang, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 88, 121008 (2021). (DOI: 10.1115/1.4052152) abstract

The effect of temperature and cascade collision on thermal conductivity of 3C-SiC: A molecular dynamics study, Q Wang and N Gui and XL Huang and XT Yang and JY Tu and SY Jiang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 180, 121822 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121822) abstract

Thermal conductivities and mechanical properties of epoxy resin as a function of the degree of cross-linking, X Wan and B Demir and M An and TR Walsh and N Yang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 180, 121821 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121821) abstract

Thermomechanical properties and frictional contact behavior of oxygen doped DLC film through molecular dynamics simulation, NMR Shah and JG Song and CD Yeo, DIAMOND AND RELATED MATERIALS, 120, 108653 (2021). (DOI: 10.1016/j.diamond.2021.108653) abstract

Molecular dynamic simulation of polyhedral oligomeric silsesquioxane porphyrin molecules: Self-assembly and influence on morphology, P Loman-Cortes and DJ Jacobs and JL Vivero-Escoto, MATERIALS TODAY COMMUNICATIONS, 29, 102815 (2021). (DOI: 10.1016/j.mtcomm.2021.102815) abstract

Effect of dispersed water on the paraffin crystallization and deposition of emulsified waxy crude oil via dissipative particle dynamics, QB Li and JC Cao and Y Liu and QL Cheng and C Liu, JOURNAL OF MOLECULAR LIQUIDS, 343, 117679 (2021). (DOI: 10.1016/j.molliq.2021.117679) abstract

Thermal conductivity of one-dimensional carbon-boron nitride van der Waals heterostructure: A molecular dynamics study, H Meng and S Maruyama and R Xiang and N Yang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 180, 121773 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121773) abstract

Evolution of microstructure and tensile strength of Cansas-II SiC fibers under air oxidizing atmosphere, XH Chen and ZG Sun and X Han and XM Niu and YD Song, JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 41, 7585-7600 (2021). (DOI: 10.1016/j.jeurceramsoc.2021.07.067) abstract

Atomistic simulation of 100(001) crack propagation with Cu precipitates in alpha-iron, J Yin and HY Hou and JT Wang and XB Liu and F Xue, INTERNATIONAL JOURNAL OF PRESSURE VESSELS AND PIPING, 194, 104519 (2021). (DOI: 10.1016/j.ijpvp.2021.104519) abstract

Development of a machine learning potential for the study of crack propagation in titanium, LJ Shen and Y Wang and WS Lai, INTERNATIONAL JOURNAL OF PRESSURE VESSELS AND PIPING, 194, 104514 (2021). (DOI: 10.1016/j.ijpvp.2021.104514) abstract

Comparison of interatomic potentials on crack propagation properties in bcc iron, H Ji and Y Wang and J Yin and HY Hou and WS Lai and JN Mei and F Xue and BX Liu and JB Liu, INTERNATIONAL JOURNAL OF PRESSURE VESSELS AND PIPING, 194, 104524 (2021). (DOI: 10.1016/j.ijpvp.2021.104524) abstract

Thermal conductivity of molten alkali halides: The phenomenology and molecular dynamic simulations, DO Zakiryanov and NK Tkachev, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 181, 121863 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121863) abstract

Non-equilibrium evaporation: 1D benchmark problem for single gas, IA Graur and EY Gatapova and M Wolf and MA Batueva, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 181, 121997 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121997) abstract

Micromechanical model of nanoparticle compaction and shock waves in metal powders, AE Mayer, INTERNATIONAL JOURNAL OF PLASTICITY, 147, 103102 (2021). (DOI: 10.1016/j.ijplas.2021.103102) abstract

Thermally-activated dislocation mobility in bcc metals: An accelerated molecular dynamics study, B Grabowski and N Zotov, COMPUTATIONAL MATERIALS SCIENCE, 200, 110804 (2021). (DOI: 10.1016/j.commatsci.2021.110804) abstract

Intrinsic kink deformation in nanocellulose, YZ Hou and ZZ He and YB Zhu and HA Wu, CARBOHYDRATE POLYMERS, 273, 118578 (2021). (DOI: 10.1016/j.carbpol.2021.118578) abstract

Atomic Simulations of Deformation Mechanism of 3C-SiC Polishing Process with a Rolling Abrasive, ZH Yin and PZ Zhu and BZ Li and YM Xu and R Li, TRIBOLOGY LETTERS, 69, 146 (2021). (DOI: 10.1007/s11249-021-01526-7) abstract

Yielding transition in stable glasses periodically deformed at finite temperature, NV Priezjev, COMPUTATIONAL MATERIALS SCIENCE, 200, 110831 (2021). (DOI: 10.1016/j.commatsci.2021.110831) abstract

Neural network potential for studying the thermal conductivity of Sn, LH Han and XR Chen and Q Wang and YJ Chen and MF Xu and LY Wu and CC Chen and PF Lu and PF Guan, COMPUTATIONAL MATERIALS SCIENCE, 200, 110829 (2021). (DOI: 10.1016/j.commatsci.2021.110829) abstract

Ettringite hysteresis under sorption from molecular simulations, T Honorio and M Maaroufi and S Al Dandachli and A Bourdot, CEMENT AND CONCRETE RESEARCH, 150, 106587 (2021). (DOI: 10.1016/j.cemconres.2021.106587) abstract

Phonon thermal transport in diamond and lonsdaleite: A comparative study of empirical potentials, LP Shi and XL Ma and YS Zhong and MW Li and WL Yin and L Yang and XD He, DIAMOND AND RELATED MATERIALS, 120, 108618 (2021). (DOI: 10.1016/j.diamond.2021.108618) abstract

Temperature effect on nanoporous gold under uniaxial tension and compression, MH Saffarini and GZ Voyiadjis and CJ Ruestes, COMPUTATIONAL MATERIALS SCIENCE, 200, 110766 (2021). (DOI: 10.1016/j.commatsci.2021.110766) abstract

All-atom molecular dynamics simulation of acrylamide-based triblock copolymers with thermal responsive end blocks in a mixed salt solution containing divalent cations, S Rasouli and SM Hashemianzadeh and MR Moghbeli, COMPUTATIONAL MATERIALS SCIENCE, 200, 110780 (2021). (DOI: 10.1016/j.commatsci.2021.110780) abstract

Molecular dynamics simulation of polyamide-based materials-A review, S Krishna and I Sreedhar and CM Patel, COMPUTATIONAL MATERIALS SCIENCE, 200, 110853 (2021). (DOI: 10.1016/j.commatsci.2021.110853) abstract

Investigation of mechanical properties and dispersion in silica/Styrene Butadiene Rubber (SBR) nanocomposites: A ReaxFF molecular dynamics study, E Joseph and N Swaminathan, COMPUTATIONAL MATERIALS SCIENCE, 200, 110751 (2021). (DOI: 10.1016/j.commatsci.2021.110751) abstract

Numerical simulation of the primary displacement damage in GaAs1-xNx with low nitrogen atomic content, TX Jia and ZJ Wang and YY Xue and QL Jiao and X Yang and X Nie and SK Lai and WY Ma and BP He and MB Liu, COMPUTATIONAL MATERIALS SCIENCE, 200, 110765 (2021). (DOI: 10.1016/j.commatsci.2021.110765) abstract

Tuning force field parameters of ionic liquids using machine learning techniques, R Islam and MF Kabir and SR Dhruba and K Afroz, COMPUTATIONAL MATERIALS SCIENCE, 200, 110759 (2021). (DOI: 10.1016/j.commatsci.2021.110759) abstract

Chirality, temperature, and vacancy effects on mechanical behavior of monolayer zinc-sulfide, ASMJ Islam and MS Hasan and MS Islam and J Park, COMPUTATIONAL MATERIALS SCIENCE, 200, 110824 (2021). (DOI: 10.1016/j.commatsci.2021.110824) abstract

Numerical investigation of microstructure and failure of lithiated silicon under biaxial tension, S Chen and H Chen and YB Zhao and H Chathuranga and AJ Du and C Yan, COMPUTATIONAL MATERIALS SCIENCE, 200, 110764 (2021). (DOI: 10.1016/j.commatsci.2021.110764) abstract

Molecular origin of the effects of mutation on the structure and mechanical properties of human epithelial keratin K5/K14, CY Pan and CC Chou, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 124, 104798 (2021). (DOI: 10.1016/j.jmbbm.2021.104798) abstract

Multiscale modeling and maximizing the thermal conductivity of Polyamide-6 reinforced by highly entangled graphene flakes, SH Chen and D Seveno and L Gorbatikh, COMPOSITES PART A-APPLIED SCIENCE AND MANUFACTURING, 151, 106632 (2021). (DOI: 10.1016/j.compositesa.2021.106632) abstract

The study of water wettability on solid surfaces by molecular dynamics simulation, YH Yu and XW Xu and JP Liu and YH Liu and WH Cai and JX Chen, SURFACE SCIENCE, 714, 121916 (2021). (DOI: 10.1016/j.susc.2021.121916) abstract

Theoretical study on thermal properties of molybdenum disulfide/silicon heterostructures, JF Wang and S Wu and HQ Xie and LT Xiong, COMPUTATIONAL MATERIALS SCIENCE, 200, 110835 (2021). (DOI: 10.1016/j.commatsci.2021.110835) abstract

Understanding defect structures in nanoscale metal additive manufacturing via molecular dynamics, G Singh and AM Waas and V Sundararaghavan, COMPUTATIONAL MATERIALS SCIENCE, 200, 110807 (2021). (DOI: 10.1016/j.commatsci.2021.110807) abstract

Effect of grain boundaries on elastic shock wave in graphene, XJ Long and Y Tang and WL Zhang and GZ Wang and WX Zhao, COMPUTATIONAL MATERIALS SCIENCE, 200, 110817 (2021). (DOI: 10.1016/j.commatsci.2021.110817) abstract

Elucidation of thermo-mechanical properties of silicon nanowires from a molecular dynamics perspective, F Hasheminia and Y Bahari and A Rajabpour and S Arabha, COMPUTATIONAL MATERIALS SCIENCE, 200, 110821 (2021). (DOI: 10.1016/j.commatsci.2021.110821) abstract

Nano material removal mechanism of 4H-SiC in ion implantation-assisted machining, YX Fan and ZW Xu and Y Song and B Dong and ZF Xue and B Liu and L Liu and DY Tian, COMPUTATIONAL MATERIALS SCIENCE, 200, 110837 (2021). (DOI: 10.1016/j.commatsci.2021.110837) abstract

A molecular dynamics study of displacement cascades and radiation induced amorphization in Li2TiO3, DR Sahoo and P Chaudhuri and N Swaminathan, COMPUTATIONAL MATERIALS SCIENCE, 200, 110783 (2021). (DOI: 10.1016/j.commatsci.2021.110783) abstract

Applying molecular dynamics simulation to take the fracture fingerprint of polycrystalline SiC nanosheets, F Molaei and MZ Dehaghani and A Salmankhani and S Fooladpanjeh and SM Sajadi and ME Safa and O Abida and S Habibzadeh and AH Mashhadzadeh and MR Saeb, COMPUTATIONAL MATERIALS SCIENCE, 200, 110770 (2021). (DOI: 10.1016/j.commatsci.2021.110770) abstract

Dynamic evolution of edge dislocation and its effect on bcc-hcp martensitic transformation in dual-phase high-entropy alloy, ZC Song and YC Lin and P Wang and QQ Li, VACUUM, 194, 110581 (2021). (DOI: 10.1016/j.vacuum.2021.110581) abstract

A reactive molecular dynamics study of the hydrogenation of diamond surfaces, EF Oliveira and MR Neupane and CX Li and H Kannan and X Zhang and AB Puthirath and PKB Shah and AG Birdwell and TG Ivanov and R Vajtai and DS Galvao and PM Ajayan, COMPUTATIONAL MATERIALS SCIENCE, 200, 110859 (2021). (DOI: 10.1016/j.commatsci.2021.110859) abstract

Atomistic simulation of the diffusion behavior in Al-Fe, J Syarif and K Badawy and HA Hussien, NUCLEAR MATERIALS AND ENERGY, 29, 101073 (2021). (DOI: 10.1016/j.nme.2021.101073) abstract

Outstandingly high thermal conductivity, elastic modulus, carrier mobility and piezoelectricity in two-dimensional semiconducting CrC2N4: a first-principles study, B Mortazavi and F Shojaei and B Javvaji and T Rabczuk and XY Zhuang, MATERIALS TODAY ENERGY, 22, 100839 (2021). (DOI: 10.1016/j.mtener.2021.100839) abstract

Direct method for MD simulations of collision-induced absorption: Application to an Ar-Xe gas mixture, W Fakhardji and P Szabo and M Gustafsson, JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER, 276, 107926 (2021). (DOI: 10.1016/j.jqsrt.2021.107926) abstract

Effect of Film Thickness on Slip and Traction Performances in Elastohydrodynamic Lubrication by a Molecular Dynamics Simulation, JQ Shi and JY Wang and XB Yi and XL Fan, TRIBOLOGY LETTERS, 69, 141 (2021). (DOI: 10.1007/s11249-021-01516-9) abstract

Molecular dynamics simulation and theoretical modeling of free surface effect on nanocrack initiation induced by grain boundary sliding in nanocrystalline materials, XT Li and WT Ma, MATERIALS LETTERS, 304, 130647 (2021). (DOI: 10.1016/j.matlet.2021.130647) abstract

Stoichiometry tuning of TaN films through ion treatment: Molecular dynamics study, J Methary and R Sathiyanarayanan and R Li and PJ Stout, JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A, 39, 062601 (2021). (DOI: 10.1116/6.0001251) abstract

Simplifying computational workflows with the Multiscale Atomic Zeolite Simulation Environment (MAZE), DD Antonio and JW Guo and SJ Holton and AR Kulkarni, SOFTWAREX, 16, 100797 (2021). (DOI: 10.1016/j.softx.2021.100797) abstract

Surface effects on the mechanical properties of rhodium nanowires by molecular dynamics simulations, S Sengul and AK Guner and V Guder, PHYSICA B-CONDENSED MATTER, 622, 413344 (2021). (DOI: 10.1016/j.physb.2021.413344) abstract

Effect of abrasive grain position patterns on the deformation of 6H- silicon carbide subjected to nano-grinding, ZH Wu and LC Zhang and SY Yang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 211, 106779 (2021). (DOI: 10.1016/j.ijmecsci.2021.106779) abstract

Molecular dynamics simulations on one-way shape memory effect of nanocrystalline NiTi shape memory alloy and its cyclic degeneration, B Wang and GZ Kang and C Yu and B Gu and WF Yuan, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 211, 106777 (2021). (DOI: 10.1016/j.ijmecsci.2021.106777) abstract

Effect of plasticity and adhesion on the stick-slip transition at nanoscale friction, JQ Hu and XM Liu and YG Wei, TRIBOLOGY INTERNATIONAL, 164, 107230 (2021). (DOI: 10.1016/j.triboint.2021.107230) abstract

Effect of hydrogen adsorption on the atomic-scale wear of few-layer graphene, ZR Li and F Zheng and LF Wang and FL Duan and XJ Mu, TRIBOLOGY INTERNATIONAL, 164, 107208 (2021). (DOI: 10.1016/j.triboint.2021.107208) abstract

Revealing the medium-range structure of glassy silica using force- enhanced atomic refinement, Q Zhou and Y Shi and BH Deng and T Du and LJ Guo and MM Smedskjaer and M Bauchy, JOURNAL OF NON-CRYSTALLINE SOLIDS, 573, 121138 (2021). (DOI: 10.1016/j.jnoncrysol.2021.121138) abstract

A Combined Experimental and Atomistic Investigation of PTFE Double Transfer Film Formation and Lubrication in Rolling Point Contacts, S von Goeldel and T Reichenbach and F Konig and L Mayrhofer and G Moras and G Jacobs and M Moseler, TRIBOLOGY LETTERS, 69, 136 (2021). (DOI: 10.1007/s11249-021-01508-9) abstract

MD simulation of hundred-billion-metal-atom cascade collision on Sunway Taihulight, GS Chu and Y Li and RC Zhao and S Ren and W Yang and XF He and CJ Hu and J Wang, COMPUTER PHYSICS COMMUNICATIONS, 269, 108128 (2021). (DOI: 10.1016/j.cpc.2021.108128) abstract

Coulombic effect on permeation of CO2 in metal-organic framework membranes, TH Hung and XP Deng and Q Lyu and LC Lin and DY Kang, JOURNAL OF MEMBRANE SCIENCE, 639, 119742 (2021). (DOI: 10.1016/j.memsci.2021.119742) abstract

NaP1 zeolite membranes with high selectivity for water-alcohol pervaporation, JC Guo and CL Zou and CY Chiang and TA Chang and JJ Chen and LC Lin and DY Kang, JOURNAL OF MEMBRANE SCIENCE, 639, 119762 (2021). (DOI: 10.1016/j.memsci.2021.119762) abstract

A molecular dynamics study of path-dependent grain boundary properties in nanocrystals prepared using different methods, H Sun and LK Beland, SCRIPTA MATERIALIA, 205, 114183 (2021). (DOI: 10.1016/j.scriptamat.2021.114183) abstract

Effect of period length distribution on the thermal conductivity of Si/ Ge superlattice, YG Liu and JS Hao and A Chernatynskiy and GL Ren and JW Zhang, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 170, 107157 (2021). (DOI: 10.1016/j.ijthermalsci.2021.107157) abstract

Atomistic and macroscopic characterization of nanoscale thin film liquid-vapor phase change phenomena, MM Alam and MSH Thakur and M Islam and MN Hasan and Y Mitsutake and M Monde, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 170, 107159 (2021). (DOI: 10.1016/j.ijthermalsci.2021.107159) abstract

Translation-rotation decoupling of tracers reflects medium-range crystalline order in two-dimensional colloid glasses, DJ Chun and Y Oh and BJ Sung, PHYSICAL REVIEW E, 104, 054615 (2021). (DOI: 10.1103/PhysRevE.104.054615) abstract

A study on mechanism of sapphire polishing using the diamond abrasive by molecular dynamics, C Sheng and M Zhong and WH Xu, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES (2021). (DOI: 10.1080/15376494.2021.2012856) abstract

Simulating the binding of key organic functional groups to aqueous calcium carbonate species, A Schuitemaker and J Aufort and KB Koziara and R Demichelis and P Raiteri and JD Gale, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 27253-27265 (2021). (DOI: 10.1039/d1cp04226b) abstract

Effect and Mechanism of Hydrogen-Assisted Sulfur Intercalation for Decoupling Graphene from Cu(111) Substrate: A First-Principles Study, XC Sun and XY Luo and YL Li and FP Yu and X Zhao, APPLIED SURFACE SCIENCE, 567, 150866 (2021). (DOI: 10.1016/j.apsusc.2021.150866) abstract

Determination of third order elastic constants from Morse potential for a Nitinol shape memory alloy, DK Gara and S Potnuru and G Raghavendra and PS Prasad, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART L-JOURNAL OF MATERIALS-DESIGN AND APPLICATIONS, 14644207211058567 (2021). (DOI: 10.1177/14644207211058567) abstract

Noncontact friction: Role of phonon damping and its nonuniversality, M Lee and RLC Vink and CA Volkert and M Kruger, PHYSICAL REVIEW B, 104, 174309 (2021). (DOI: 10.1103/PhysRevB.104.174309) abstract

Integration of electronic effects into molecular dynamics simulations of collision cascades in silicon from first-principles calculations, T Jarrin and N Richard and J Teunissen and F Da Pieve and A Hemeryck, PHYSICAL REVIEW B, 104, 195203 (2021). (DOI: 10.1103/PhysRevB.104.195203) abstract

An insight into thermal properties of BC3-graphene hetero-nanosheets: a molecular dynamics study, MZ Dehaghani and F Molaei and F Yousefi and SM Sajadi and A Esmaeili and A Mohaddespour and O Farzadian and S Habibzadeh and AH Mashhadzadeh and C Spitas and MR Saeb, SCIENTIFIC REPORTS, 11, 23064 (2021). (DOI: 10.1038/s41598-021-02576-6) abstract

Atomic Simulation of Crystallographic Orientation Effect on Void Shrinkage and Collapse in Single-Crystal Copper under Shock Compression, M Wang and YQ Zhang and SY Jiang, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE (2021). (DOI: 10.1007/s11665-021-06438-0) abstract

Shock Consolidation of Ni/Al Nanoparticles: A Molecular Dynamics Simulation, JR Feng and R Liu and BQ Guo and FY Gao and Q Zhou and RJ Yang and PW Chen, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE (2021). (DOI: 10.1007/s11665-021-06468-8) abstract

Paradigms of frustration in superionic solid electrolytes, BC Wood and JB Varley and KE Kweon and P Shea and AT Hall and A Grieder and VP Aguirre and D Rigling and EL Ventura and C Stancill and N Adelstein, PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 379, 20190467 (2021). (DOI: 10.1098/rsta.2019.0467) abstract

Decoding ionic conductivity and reordering in cation-disordered pyrochlores, A Annamareddy and J Eapen, PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 379, 20190452 (2021). (DOI: 10.1098/rsta.2019.0452) abstract

The initiation of shear band formation in deformed metallic glasses from soft localized domains, XY Wang and H Zhang and JF Douglas, JOURNAL OF CHEMICAL PHYSICS, 155, 204504 (2021). (DOI: 10.1063/5.0069729) abstract

Stronger three-phonon interactions revealed by molecular dynamics in materials with restricted phase space, CZ Zhang and ZZ Zeng and Q Sun and Y Chen, JOURNAL OF APPLIED PHYSICS, 130, 205101 (2021). (DOI: 10.1063/5.0065889) abstract

Molecular dynamics study on shock-induced spallation and damage evolution in nano-polycrystalline Ta: Internal grain size effect vs external shock intensity effect, D Wu and YX Zhu and MS Huang and L Zhao and ZH Li, JOURNAL OF APPLIED PHYSICS, 130, 205104 (2021). (DOI: 10.1063/5.0071129) abstract

An atomic view on the evolution of spall damage in solid-liquid mixed aluminum at high strain rates through stretching simulations, XX Wang and ZY Sun and FQ Zhao and AM He and TT Zhou and HQ Zhou and FG Zhang and P Wang, JOURNAL OF APPLIED PHYSICS, 130, 205901 (2021). (DOI: 10.1063/5.0067225) abstract

GBAZ segregation thickness and solute concentration effect on the mechanical properties in polycrystalline Ag-doped Cu alloy, DS Zhu and F Zhang and G Li and YZ Ma, MICRO & NANO LETTERS, 16, 670-673 (2021). (DOI: 10.1049/mna2.12098) abstract

Effect of misfit strain on the buckling of graphene/MoS2 van der Waals heterostructures, RS Zhang and JW Jiang, NANOTECHNOLOGY, 32, 485701 (2021). (DOI: 10.1088/1361-6528/ac1f55) abstract

Experimental observation of localized interfacial phonon modes, Z Cheng and RY Li and XX Yan and G Jernigan and JJ Shi and ME Liao and NJ Hines and CA Gadre and JC Idrobo and E Lee and KD Hobart and MS Goorsky and XQ Pan and TF Luo and S Graham, NATURE COMMUNICATIONS, 12, 6901 (2021). (DOI: 10.1038/s41467-021-27250-3) abstract

Synthesis of paracrystalline diamond, H Tang and XH Yuan and Y Cheng and HZ Fei and FY Liu and T Liang and ZD Zeng and T Ishii and MS Wang and T Katsura and HW Sheng and HY Gou, NATURE, 599, 605-+ (2021). (DOI: 10.1038/s41586-021-04122-w) abstract

Beyond the Scholl reaction - one-step planarization and edge chlorination of nanographenes by mechanochemistry, DM Baier and S Gratz and BF Jahromi and S Hellmann and K Bergheim and W Pickhardt and R Schmid and L Borchardt, RSC ADVANCES, 11, 38026-38032 (2021). (DOI: 10.1039/d1ra07679e) abstract

On the role of ion potential energy in low energy HiPIMS deposition: An atomistic simulation, M Kateb and JT Gudmundsson and P Brault and A Manolescu and S Ingvarsson, SURFACE & COATINGS TECHNOLOGY, 426, 127726 (2021). (DOI: 10.1016/j.surfcoat.2021.127726) abstract

Effect of annealing on crystallization behavior in Cu15Zr85 amorphous film, X Li and L Zuo and T Zhang, JOURNAL OF ALLOYS AND COMPOUNDS, 883, 160913 (2021). (DOI: 10.1016/j.jallcom.2021.160913) abstract

Thermodynamic and Transport Properties of LiF and FLiBe Molten Salts with Deep Learning Potentials, A Rodriguez and S Lam and M Hu, ACS APPLIED MATERIALS & INTERFACES, 13, 55356-55368 (2021). (DOI: 10.1021/acsami.1c17942) abstract

Chromatin network retards nucleoli coalescence, YF Qi and B Zhang, NATURE COMMUNICATIONS, 12, 6824 (2021). (DOI: 10.1038/s41467-021-27123-9) abstract

Effect of misfit strain on the thermal expansion coefficient of graphene/MoS2 van der Waals heterostructures, RS Zhang and JW Jiang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 156-162 (2021). (DOI: 10.1039/d1cp04655a) abstract

Extreme mechanical anisotropy in diamond with preferentially oriented nanotwin bundles, YL Pan and P Ying and YF Gao and P Liu and K Tong and DL Yu and KL Jiang and WT Hu and BZ Li and B Liu and ZS Zhao and JL He and B Xu and ZY Liu and YJ Tian, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2108340118 (2021). (DOI: 10.1073/pnas.2108340118) abstract

Stripping away ion hydration shells in electrical double-layer formation: Water networks matter, SR Alfarano and S Pezzotti and CJ Stein and Z Lin and F Sebastiani and S Funke and C Hoberg and I Kolling and CY Ma and K Mauelshagen and T Ockelmann and G Schwaab and L Fu and JB Brubach and P Roy and M Head-Gordon and K Tschulik and MP Gaigeot and M Havenith, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2108568118 (2021). (DOI: 10.1073/pnas.2108568118) abstract

Stretchable MoS2 Artificial Photoreceptors for E-Skin, WF Zhang and YL Liu and X Pei and ZH Yuan and Y Zhang and ZH Zhao and H Hao and R Long and N Liu, ADVANCED FUNCTIONAL MATERIALS, 2107524 (2021). (DOI: 10.1002/adfm.202107524) abstract

General-purpose neural network interatomic potential for the alpha-iron and hydrogen binary system: Toward atomic-scale understanding of hydrogen embrittlement, FS Meng and JP Du and S Shinzato and H Mori and PJ Yu and K Matsubara and N Ishikawa and S Ogata, PHYSICAL REVIEW MATERIALS, 5, 113606 (2021). (DOI: 10.1103/PhysRevMaterials.5.113606) abstract

Rheology of sliding leaflets in coarse-grained DSPC lipid bilayers, O Benazieb and C Loison and F Thalmann, PHYSICAL REVIEW E, 104, 054802 (2021). (DOI: 10.1103/PhysRevE.104.054802) abstract

A MOLECULAR DYNAMICS SIMULATION STUDY OF Fe-CONTAINING PALYGORSKITE, ZJ Lu and JH Zhou and XC Lu, CLAYS AND CLAY MINERALS, 69, 399-405 (2021). (DOI: 10.1007/s42860-021-00144-7) abstract

Molecular dynamics simulation of metallic Al-Ce liquids using a neural network machine learning interatomic potential, L Tang and KM Ho and CZ Wang, JOURNAL OF CHEMICAL PHYSICS, 155, 194503 (2021). (DOI: 10.1063/5.0066061) abstract

Thermodynamics and kinetics of crystallization in deeply supercooled Stillinger-Weber silicon, Y Goswami and VV Vasisht and D Frenkel and PG Debenedetti and S Sastry, JOURNAL OF CHEMICAL PHYSICS, 155, 194502 (2021). (DOI: 10.1063/5.0069475) abstract

Investigation of morphology, micelle properties, drug encapsulation and release behavior of self-assembled PEG-PLA-PEG block copolymers: A coarse-grained molecular simulations study, MM Kuru and EA Dalgakiran and G Kacar, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 629, 127445 (2021). (DOI: 10.1016/j.colsurfa.2021.127445) abstract

Impacting-bouncing nanodroplets on superhydrophobic surfaces under electric fields, R Liu and YB Wang and SW Yang and HW Liu and YR Yang and XD Wang and DJ Lee, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 629, 127513 (2021). (DOI: 10.1016/j.colsurfa.2021.127513) abstract

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Effect of Nafion content and hydration level on the electrochemical area of a Pt nanocatalyst in the triple-phase boundary, JC Jimenez- Garcia and JA Olmos-Asar and EA Franceschini and MM Mariscal, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 27543-27551 (2021). (DOI: 10.1039/d1cp03731e) abstract

Self-assembly of gradient copolymers in a selective solvent. New structures and comparison with diblock and statistical copolymers, VS Kravchenko and V Abetz and II Potemkin, POLYMER, 235, 124288 (2021). (DOI: 10.1016/j.polymer.2021.124288) abstract

Understanding the strain-dependent structure of Cu nanocrystals in Ag- Cu nanoalloys, M Settem and AK Srivastav and AK Kanjarla, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 26165-26177 (2021). (DOI: 10.1039/d1cp04145b) abstract

Sliding dynamics of ring chain on a knotted polymer in rotaxane, FC Guo and K Li and JX Wu and YX Wang and LX Zhang, POLYMER, 235, 124226 (2021). (DOI: 10.1016/j.polymer.2021.124226) abstract

A molecular dynamics simulation on the atomic mass sensor made of monolayer diamond, DM Zhao and JW Wang and P Hao and YD Yin and JN Liu, NANOTECHNOLOGY, 32, 475501 (2021). (DOI: 10.1088/1361-6528/ac1d0a) abstract

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Role of a Multivalent Ion-Solvent Interaction on Restricted Mg2+ Diffusion in Dimethoxyethane Electrolytes, Y Chen and R Atwi and KS Han and J Ryu and NM Washton and JZ Hu and NN Rajput and KT Mueller and V Murugesan, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 12574-12583 (2021). (DOI: 10.1021/acs.jpcb.1c0872912574) abstract

Excess Atomic Volume and its Role in Fracture of Nickel Single Crystals, DS Kryzhevich and AV Korchuganov and KP Zolnikov, RUSSIAN PHYSICS JOURNAL, 64, 1198-1204 (2021). (DOI: 10.1007/s11182-021-02444-w) abstract

Measuring phonon dispersion at an interface, RS Qi and RC Shi and YH Li and YW Sun and M Wu and N Li and JL Du and KH Liu and CL Chen and J Chen and F Wang and DP Yu and EG Wang and P Gao, NATURE, 599, 399-+ (2021). (DOI: 10.1038/s41586-021-03971-9) abstract

Flexoelectricity in composition-graded InGaN nanowires, J Zhang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 54, 465101 (2021). (DOI: 10.1088/1361-6463/ac1cb7) abstract

Accurate force field of two-dimensional ferroelectrics from deep learning, J Wu and LY Bai and JW Huang and LY Ma and J Liu and S Liu, PHYSICAL REVIEW B, 104, 174107 (2021). (DOI: 10.1103/PhysRevB.104.174107) abstract

One-dimensional transition metal dichalcogenide lateral heterostructures, JW Jiang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 27312-27319 (2021). (DOI: 10.1039/d1cp04850c) abstract

Intrinsic voltage plateau of a Nb(2)CTx MXene cathode in an aqueous electrolyte induced by high-voltage scanning, XL Li and XY Ma and Y Hou and ZH Zhang and Y Lu and ZD Huang and GJ Liang and MA Li and Q Yang and JL Ma and N Li and BB Dong and Q Huang and FR Chen and J Fan and CY Zhi, JOULE, 5, 2993-3005 (2021). (DOI: 10.1016/j.joule.2021.09.006) abstract

Principles governing control of aggregation and dispersion of aqueous graphene oxide, JL Suter and PV Coveney, SCIENTIFIC REPORTS, 11, 22460 (2021). (DOI: 10.1038/s41598-021-01626-3) abstract

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Survival of polycyclic aromatic hydrocarbon knockout fragments in the interstellar medium, M Gatchell and J Ameixa and MC Ji and MH Stockett and A Simonsson and S Denifl and H Cederquist and HT Schmidt and H Zettergren, NATURE COMMUNICATIONS, 12, 6646 (2021). (DOI: 10.1038/s41467-021-26899-0) abstract

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Comparative study of external electric field and potential effects on liquid water ions, S Bonakala and MI Hasan, MOLECULAR PHYSICS (2021). (DOI: 10.1080/00268976.2021.1998689) abstract

Machine Learning Self-Diffusion Prediction for Lennard-Jones Fluids in Pores, CJ Leverant and JA Harvey and TM Alam and JA Greathouse, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 25898-25906 (2021). (DOI: 10.1021/acs.jpcc.1c08297) abstract

Unraveling Adhesion Strength between Gas Hydrate and Solid Surfaces, R Ma and F Wang and YH Chang and SB Xiao and NJ English and JY He and ZL Zhang, LANGMUIR, 37, 13873-13881 (2021). (DOI: 10.1021/acs.langmuir.1c02315) abstract

The role of interface on the toughening and failure mechanisms of thermoplastic nanocomposites reinforced with nanofibrillated rubber, M Zeidi and C Il Kim and CB Park, NANOSCALE, 13, 20248-20280 (2021). (DOI: 10.1039/d1nr07363j) abstract

Long-range DNA-water interactions, AK Singh and CY Wen and SF Cheng and NQ Vinh, BIOPHYSICAL JOURNAL, 120, 4966-4979 (2021). (DOI: 10.1016/j.bpj.2021.10.016) abstract

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Molecular insight into the oil displacement mechanism of gas flooding in deep oil reservoir, CM Xiong and SJ Li and B Ding and XF Geng and J Zhang and YG Yan, CHEMICAL PHYSICS LETTERS, 783, 139044 (2021). (DOI: 10.1016/j.cplett.2021.139044) abstract

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Effects of stacking fault energy on the deformation behavior of CoNiCrFeMn high-entropy alloys: A molecular dynamics study, TF Zheng and JC Lv and Y Wu and HH Wu and SF Liu and JG Tang and MS Zhou and H Wang and XJ Liu and SH Jiang and ZP Lu, APPLIED PHYSICS LETTERS, 119, 201907 (2021). (DOI: 10.1063/5.0069108) abstract

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Iterative reverse Monte Carlo and molecular statics for improved atomic structure modeling: a case study of zinc oxide grown by atomic layer deposition, RC Gettler and HD Koenig and MJ Young, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 26417-26427 (2021). (DOI: 10.1039/d1cp03742k) abstract

Atomic-scale investigation of the effect of surface carbon coatings on the oxidation and mechanical properties of iron nanowires, G Aral and MM Islam, NEW JOURNAL OF CHEMISTRY, 45, 21763-21774 (2021). (DOI: 10.1039/d1nj05108c) abstract

Multiscale modelling of graphene sheet and its application in laminated composites, Y Wang and KM Niu and Y Wu, COMPOSITE STRUCTURES, 276, 114416 (2021). (DOI: 10.1016/j.compstruct.2021.114416) abstract

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Effect of an external electric field on the diffusion of oxygen ions in zirconium dioxide doped with yttrium oxide. Molecular dynamics study, AV Rozhkov and SK Ignatov and EV Suleimanov, SOLID STATE IONICS, 371, 115758 (2021). (DOI: 10.1016/j.ssi.2021.115758) abstract

Effect of the interface between magnetic particles and carrier liquids on magnetorheological properties and sedimentation of magnetorheological fluids: A molecular dynamics simulation and experimental insights, PH Zhao and XG Li and Y Tong and XF Dong and M Qi, JOURNAL OF MOLECULAR LIQUIDS, 342, 117377 (2021). (DOI: 10.1016/j.molliq.2021.117377) abstract

Comparison of atomic simulation methods for computing thermal conductivity of n-decane at sub/supercritical pressure, XM Yang and Y Gao and ML Zhang and WC Jiang and BY Cao, JOURNAL OF MOLECULAR LIQUIDS, 342, 117478 (2021). (DOI: 10.1016/j.molliq.2021.117478) abstract

A combined computational-experimental study on the effect of Na2O on the fluoride volatilization in molten slags, Z Wang and L Yu and GH Wen and F Liu and FM Wang and M Barati, JOURNAL OF MOLECULAR LIQUIDS, 342, 117499 (2021). (DOI: 10.1016/j.molliq.2021.117499) abstract

Photo-Fenton interfacial phenomena on graphene oxide: Computational and experimental investigations, J Kuntail and A Verma and S Kumar and I Sinha, JOURNAL OF MOLECULAR LIQUIDS, 342, 117461 (2021). (DOI: 10.1016/j.molliq.2021.117461) abstract

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Molecular study on the role of solid/liquid interface in specific heat capacity of thin nanofluid film with different configurations, L Jin and SFM Noraldeen and LP Zhou and XZ Du, FLUID PHASE EQUILIBRIA, 548, 113188 (2021). (DOI: 10.1016/j.fluid.2021.113188) abstract

Molecular dynamics simulation of extractive desulfurization of diesel oil model using magnetic ionic liquids, A Daneshvar and M Moosavi, FLUID PHASE EQUILIBRIA, 548, 113189 (2021). (DOI: 10.1016/j.fluid.2021.113189) abstract

An ultra-high sensitive ethanol sensor through amending surface- functionalized groups by novel acidic synthesis methods, XJ Min and WW Qin and X Zhang and JL Fan and XL Zhu and YL Zhu and X Wang and JW Qiu and Y Wang and XF Hu and MJ Wei and W Zhang, SENSORS AND ACTUATORS B-CHEMICAL, 347, 130654 (2021). (DOI: 10.1016/j.snb.2021.130654) abstract

Atomic scale insights into the rapid crystallization and precipitation behaviors in FeCu binary alloys, HD Xu and HW Bao and Y Li and HZ Bai and F Ma, JOURNAL OF ALLOYS AND COMPOUNDS, 882, 160725 (2021). (DOI: 10.1016/j.jallcom.2021.160725) abstract

Adsorption efficiency of glycyrrhiza glabra root toward heavy metal ions: Experimental and molecular dynamics simulation study on removing copper ions from wastewater, S Pirsalami and S Bagherpour and ME Bahrololoom and M Riazi, SEPARATION AND PURIFICATION TECHNOLOGY, 275, 119215 (2021). (DOI: 10.1016/j.seppur.2021.119215) abstract

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A molecular investigation on lignin thermochemical conversion and carbonaceous organics deposition induced catalyst deactivation, C Chen and R Volpe and X Jiang, APPLIED ENERGY, 302, 117557 (2021). (DOI: 10.1016/j.apenergy.2021.117557) abstract

Modeling the temperature of maximum density of aqueous tert-butanol solutions, MS Marques and E Lomba and EG Noya and D Gonzalez-Salgado and M Barbosa, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 582, 126243 (2021). (DOI: 10.1016/j.physa.2021.126243) abstract

Dynamic mechanical contact behaviors and sintering mechanism of Al nanoparticles subjected to high-speed impact, J Jiang and PW Chen and JL Qiu and WF Sun and SA Chizhik and AA Makhaniok and GB Melnikova and TA Kuznetsova, MATERIALS CHEMISTRY AND PHYSICS, 273, 125111 (2021). (DOI: 10.1016/j.matchemphys.2021.125111) abstract

Atomistic observations on the structure evolution of glass-ceramics induced by the cascade collisions, SH Zhang and XG Guo and S Yuan and YN Qi and ZJ Jin and RK Kang and DM Guo, APPLIED SURFACE SCIENCE, 566, 150699 (2021). (DOI: 10.1016/j.apsusc.2021.150699) abstract

Influence mechanism of defects on the subsurface damage and structural evolution of diamond in CMP process, S Yuan and XG Guo and SH Zhang and CY Zhang and PH Li and ZJ Jin and RK Kang and DM Guo, APPLIED SURFACE SCIENCE, 566, 150638 (2021). (DOI: 10.1016/j.apsusc.2021.150638) abstract

Wettability of complex Long-Chain alkanes droplets on Pillar-type surfaces, CL Yi and CZ Hu and L Shi and ML Bai and JZ Lv, APPLIED SURFACE SCIENCE, 566, 150752 (2021). (DOI: 10.1016/j.apsusc.2021.150752) abstract

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Energetic bombardment and defect generation during magnetron-sputter- deposition of metal layers on graphene, N Pliatsikas and O Karabinaki and M Zarshenas and GA Almyras and I Shtepliuk and R Yakimova and J Arvanitidis and D Christofilos and K Sarakinos, APPLIED SURFACE SCIENCE, 566, 150661 (2021). (DOI: 10.1016/j.apsusc.2021.150661) abstract

Mechanical behaviors of titanium nitride and carbide MXenes: A molecular dynamics study, SM Hatam-Lee and A Esfandiar and A Rajabpour, APPLIED SURFACE SCIENCE, 566, 150633 (2021). (DOI: 10.1016/j.apsusc.2021.150633) abstract

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Coupled Strengthening Effects by Lattice Distortion, Local Chemical Ordering, and Nanoprecipitates in Medium-Entropy Alloys, WQ Cheng and FP Yuan and XL Wu, FRONTIERS IN MATERIALS, 8, 767795 (2021). (DOI: 10.3389/fmats.2021.767795) abstract

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Reactive Molecular Dynamics Simulation of Epoxy for the Full Cross- Linking Process, SU Patil and SP Shah and M Olaya and PP Deshpande and M Maiaru and GM Odegard, ACS APPLIED POLYMER MATERIALS, 3, 5788-5797 (2021). (DOI: 10.1021/acsapm.1c01024) abstract

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Hydrogen Bonding and Vaporization Thermodynamics in Hexafluoroisopropanol-Acetone and -Methanol Mixtures. A Joined Cluster Analysis and Molecular Dynamic Study, G Marchelli and J Ingenmey and O Holloczki and A Chaumont and B Kirchner, CHEMPHYSCHEM (2021). (DOI: 10.1002/cphc.202100620) abstract

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Mechanical properties and deformation mechanisms of surface-modified 6H-silicon carbide, ZH Wu and LC Zhang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 90, 58-65 (2021). (DOI: 10.1016/j.jmst.2021.02.028) abstract

Practical atomistic models of carbon fiber surfaces with tuneable topology and topography, F Vukovic and TR Walsh, COMPOSITES SCIENCE AND TECHNOLOGY, 216, 109049 (2021). (DOI: 10.1016/j.compscitech.2021.109049) abstract

Effects of oxygen on local atomic order and diffusion properties in Al- Ni glass-forming liquids, JC Zhang and XY Wang and M Li, JOURNAL OF ALLOYS AND COMPOUNDS, 881, 160521 (2021). (DOI: 10.1016/j.jallcom.2021.160521) abstract

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Molecular modeling of interfacial layer-by-layer assembly towards functionalized capsule materials, AW Ruttinger and P Clancy, NANOSCALE, 13, 19915-19928 (2021). (DOI: 10.1039/d1nr05634d) abstract

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Structure of Molten Alkali Chlorides at Charged Interfaces and the Prediction and Interpretation of Their X-ray Reflectivity, WV Karunaratne and S Sharma and BM Ocko and CJ Margulis, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 25227-25242 (2021). (DOI: 10.1021/acs.jpcc.1c07135) abstract

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Coalescence-induced jumping and condensation of argon nanodroplets in the Cassie or the Wenzel state on nanopillar-arrayed surfaces, FF Xie and DQ Wang and YR Yang and XD Wang and DJ Lee, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 628, 127269 (2021). (DOI: 10.1016/j.colsurfa.2021.127269) abstract

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Soft or Hard? Investigating the Deformation Mechanisms of Au-Pd and Pd Nanocubes under Compression: An Experimental and Molecular Dynamics Study, JAD Abad and A Londono-Calderon and EM Bringa and GJ Soldano and SA Paz and U Santiago and SJ Mejia-Rosales and MJ Yacaman and MM Mariscal, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 25298-25306 (2021). (DOI: 10.1021/acs.jpcc.1c07685) abstract

Molecular Simulations of Vapor-Liquid Equilibrium of Isocyanates, A Emelianova and GY Gor, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 11528-11538 (2021). (DOI: 10.1021/acs.jpcb.1c07132) abstract

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On the Role of Long-Range Electrostatics in Machine-Learned Interatomic Potentials for Complex Battery Materials, CG Staacke and HH Heenen and C Scheurer and G Csanyi and K Reuter and JT Margraf, ACS APPLIED ENERGY MATERIALS, 4, 12562-12569 (2021). (DOI: 10.1021/acsaem.1c02363) abstract

Deep learning the slow modes for rare events sampling, L Bonati and G Piccini and M Parrinello, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2113533118 (2021). (DOI: 10.1073/pnas.2113533118) abstract

Deciphering second harmonic generation signals, Y Foucaud and B Siboulet and M Duvail and A Jonchere and O Diat and R Vuilleumier and JF Dufreche, CHEMICAL SCIENCE, 12, 15134-15142 (2021). (DOI: 10.1039/d1sc03960a) abstract

Vanadium Oxidation States and Structural Role in Aluminoborosilicate Glasses: An Integrated Experimental and Molecular Dynamics Simulation Study, XN Lu and L Deng and SA Saslow and HS Liu and CJ Benmore and BP Parruzot and JT Reiser and SH Kim and JV Ryan and JD Vienna and JC Du, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 12365-12377 (2021). (DOI: 10.1021/acs.jpcb.1c07134) abstract

Interfacial behavior of phospholipid monolayers revealed by mesoscopic simulation, YZ Zhu and X Bai and GQ Hu, BIOPHYSICAL JOURNAL, 120, 4751-4762 (2021). (DOI: 10.1016/j.bpj.2021.09.031) abstract

The Unusual Conductivity of Na+ in PEO-Based Statistical Copolymer Solid Electrolytes: When Less Means More, V St-Onge and S Rochon and JC Daigle and A Soldera and JP Claverie, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 60, 25897-25904 (2021). (DOI: 10.1002/anie.202109709) abstract

On incipient plasticity in the vicinity of grain boundaries in aluminum bicrystals: Experimental and simulation nanoindentation study, LA Barrales-Mora and Y Tokuda and DA Molodov and S Tsurekawa, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 828, 142100 (2021). (DOI: 10.1016/j.msea.2021.142100) abstract

Comprehensive understanding of the microstructure and volatilization mechanism of fluorine in silicate melt, Z Wang and SH Huang and Y Yu and GH Wen and P Tang and ZB Hou, CHEMICAL ENGINEERING SCIENCE, 243, 116773 (2021). (DOI: 10.1016/j.ces.2021.116773) abstract

Transitioning from underdamped to overdamped behavior in theory and in Langevin simulations of desorption of a particle from a Lennard-Jones potential, A Travitz and E Mani and RG Larson, JOURNAL OF RHEOLOGY, 65, 1235-1243 (2021). (DOI: 10.1122/8.0000177) abstract

Molecular dynamics simulations of dynamics mechanical behavior and interfacial microstructure evolution of Ni-based single crystal superalloys under shock loading, B Chen and WP Wu, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 15, 6786-6796 (2021). (DOI: 10.1016/j.jmrt.2021.11.116) abstract

The effect of B2O3 on the structure and properties of titanium slag melt by molecular dynamics simulations, HL Fan and RX Wang and ZF Xu and HM Duan and DF Chen, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY- JMR&T, 15, 1046-1058 (2021). (DOI: 10.1016/j.jmrt.2021.08.032) abstract

Permeability of a Zinc-Methacrylate-Based Self-Polishing Copolymer for Use in Antifouling Coating Materials by Molecular Dynamics Simulations, SH Kwon and I Lee and H Park and SG Lee, NANOMATERIALS, 11, 3141 (2021). (DOI: 10.3390/nano11113141) abstract

Strain Rate and Temperature Effects on Tensile Properties of Polycrystalline Cu6Sn5 by Molecular Dynamic Simulation, W Huang and KL Pan and J Zhang and YB Gong, CRYSTALS, 11, 1415 (2021). (DOI: 10.3390/cryst11111415) abstract

Interactions between Dislocations and Penta-Twins in Metallic Nanocrystals, YB Chen and QS Huang and SC Zhao and HF Zhou and JW Wang, METALS, 11, 1775 (2021). (DOI: 10.3390/met11111775) abstract

Methodological Investigation for Hydrogen Addition to Small Cage Carbon Fullerenes, Y Tanuma and T Maekawa and C Ewels, CRYSTALS, 11, 1334 (2021). (DOI: 10.3390/cryst11111334) abstract

Understanding the Radiation Resistance Mechanisms of Nanocrystalline Metals from Atomistic Simulation, L Zhang, METALS, 11, 1875 (2021). (DOI: 10.3390/met11111875) abstract

Structural Change of TiAl Alloy under Uniaxial Tension and Compression in the Direction: A Molecular Dynamics Study, R Arifin and F Astuti and MA Baqiya and Y Winardi and YA Wicaksono and Darminto and A Selamat, METALS, 11, 1760 (2021). (DOI: 10.3390/met11111760) abstract

Temperature Dependence of Conformational Relaxation of Poly(ethylene oxide) Melts, HS Kim and T Kwon and CB Park and BJ Sung, POLYMERS, 13, 4049 (2021). (DOI: 10.3390/polym13224049) abstract

Microscopic and Macroscopic Fragmentation Characteristics under Hypervelocity Impact Based on MD and SPH Method, WD Wu and JM Liu and W Xie and Y Xing and JL Shao, NANOMATERIALS, 11, 2953 (2021). (DOI: 10.3390/nano11112953) abstract

Accessing Structural, Electronic, Transport and Mesoscale Properties of Li-GICs via a Complete DFTB Model with Machine-Learned Repulsion Potential, S Annies and C Panosetti and M Voronenko and D Mauth and C Rahe and C Scheurer, MATERIALS, 14, 6633 (2021). (DOI: 10.3390/ma14216633) abstract

Simu-D: A Simulator-Descriptor Suite for Polymer-Based Systems under Extreme Conditions, M Herranz and D Martinez-Fernandez and PM Ramos and K Foteinopoulou and NC Karayiannis and M Laso, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 22, 12464 (2021). (DOI: 10.3390/ijms222212464) abstract

Crack Length Effect on the Fracture Behavior of Single-Crystals and Bi- Crystals of Aluminum, W Velilla-Diaz and HR Zambrano, NANOMATERIALS, 11, 2783 (2021). (DOI: 10.3390/nano11112783) abstract

Molecular Dynamics Simulations of the Tensile Mechanical Responses of Selective Laser-Melted Aluminum with Different Crystalline Forms, Q Zeng and LJ Wang and WG Jiang, CRYSTALS, 11, 1388 (2021). (DOI: 10.3390/cryst11111388) abstract

Anisotropic Interlayer Force Field for Transition Metal Dichalcogenides: The Case of Molybdenum Disulfide, WG Ouyang and R Sofer and X Gao and J Hermann and A Tkatchenko and L Kronik and M Urbakh and O Hod, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 7237-7245 (2021). (DOI: 10.1021/acs.jctc.1c00782) abstract

Orientation Dependent Mechanical Responses and Plastic Deformation Mechanisms of ZnSe Nano Films under Nanoindentation, C Xu and FT Liu and CM Liu and P Wang and HP Liu, NANOMATERIALS, 11, 3014 (2021). (DOI: 10.3390/nano11113014) abstract

Nanograin size effects on deformation mechanisms and mechanical properties of nickel: A molecular dynamics study, AM Barboza and IN Bastos and LCR Aliaga, MATERIALS EXPRESS, 11, 1841-1855 (2021). (DOI: 10.1166/mex.2021.2091) abstract

Influence of Mo Segregation at Grain Boundaries on the High Temperature Creep Behavior of Ni-Mo Alloys: An Atomistic Study, Q Li and JY Zhang and HY Tang and HW Zhang and HF Ye and YG Zheng, MATERIALS, 14, 6966 (2021). (DOI: 10.3390/ma14226966) abstract

Deformation Mechanisms of FCC-Structured Metallic Nanocrystal with Incoherent Twin Boundary, Y Tao and YF Zhao and ZX Wang and LB Fu and LH Wang, METALS, 11, 1672 (2021). (DOI: 10.3390/met11111672) abstract

Molecular dynamics simulations on evaporation of a suspended binary mixture nanodroplet, XH Wu and Z Yang and YY Duan, INTERNATIONAL JOURNAL OF REFRIGERATION, 131, 197-205 (2021). (DOI: 10.1016/j.ijrefrig.2021.08.023) abstract

The Crack Angle of 60 degrees Is the Most Vulnerable Crack Front in Graphene According to MD Simulations, II Alahmed and SM Altanany and I Abdulazeez and H Shoaib and AQ Alsayoud and A Abbout and Q Peng, CRYSTALS, 11, 1355 (2021). (DOI: 10.3390/cryst11111355) abstract

Atomic mass dependency of a localized phonon mode in SiGe alloys, SYY Chung and M Tomita and R Yokogawa and A Ogura and T Watanabe, AIP ADVANCES, 11, 115225 (2021). (DOI: 10.1063/5.0071699) abstract

Numerical Simulation of a 2D Layered Anode for use in Lithium-Ion Batteries, A Galashev, INTERNATIONAL JOURNAL OF COMPUTATIONAL METHODS, 18, 2150032 (2021). (DOI: 10.1142/S0219876221500328) abstract

Multiple timescale molecular dynamics with very large time steps: avoidance of resonances, CRA Abreu and ME Tuckerman, EUROPEAN PHYSICAL JOURNAL B, 94, 231 (2021). (DOI: 10.1140/epjb/s10051-021-00226-4) abstract

Atomistic Simulations on Metal Rod Penetrating Thin Target at Nanoscale Caused by High-Speed Collision, YC Wu and JM Liu and W Xie and Q Yin and JL Shao, NANOMATERIALS, 11, 3160 (2021). (DOI: 10.3390/nano11113160) abstract

Adsorption of Single and Multiple Graphene-Oxide Nanoparticles at a Water-Vapor Interface, S Gravelle and L Botto, LANGMUIR, 37, 13322-13330 (2021). (DOI: 10.1021/acs.langmuir.1c01902) abstract

Quantitative prediction of elongation deformation and shape relaxation of a red blood cell under tensile and shear stresses, CB Wu and S Wang and XJ Qi and WW Yan and XJ Li, PHYSICS OF FLUIDS, 33, 111906 (2021). (DOI: 10.1063/5.0071441) abstract

The Effect of Phase Separation on the Mechanical Behavior of the Co-Cr- Cu-Fe-Ni High-Entropy Alloy, HL Liu and CX Peng and XL Li and SH Wang and L Wang, MATERIALS, 14, 6523 (2021). (DOI: 10.3390/ma14216523) abstract

Resolving the Structural Debate for the Hydrated Excess Proton in Water, PB Calio and CH Li and GA Voth, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 143, 18672-18683 (2021). (DOI: 10.1021/jacs.1c08552) abstract

Phonon dispersion relations of crystalline solids based on LAMMPS package*, ZY Wei and TH Qi and WY Chen and YF Chen, CHINESE PHYSICS B, 30, 114301 (2021). (DOI: 10.1088/1674-1056/abf4c0) abstract

Nanoscale Elastoplastic Wrinkling of Ultrathin Molecular Films, G Cordella and A Tripodo and F Puosi and D Pisignano and D Leporini, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 22, 11732 (2021). (DOI: 10.3390/ijms222111732) abstract

Molecular dynamics investigation on tilt grain boundary energies of beta-titanium and tungsten at high temperature, H He and SY Ma and SQ Wang, MATERIALS RESEARCH EXPRESS, 8, 116509 (2021). (DOI: 10.1088/2053-1591/ac3606) abstract

Correlation between the topologically close-packed structure and the deformation behavior of metallic Cu64.5Zr35.5, LL Zhou and ZA Tian and YC Liang and YF Mo and CJ Wang and FZ Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 25933-25943 (2021). (DOI: 10.1039/d1cp03758g) abstract

Three-dimensional genome organization via triplex-forming RNAs, I Farabella and M Di Stefano and P Soler-Vila and M Marti-Marimon and MA Marti-Renom, NATURE STRUCTURAL & MOLECULAR BIOLOGY, 28, 945-+ (2021). (DOI: 10.1038/s41594-021-00678-3) abstract

Comparative investigation of microjetting generated from monocrystalline tin surface and polycrystalline tin surface under plane impact loading, SW Sun and GQ Tang and YF Huang and LZ Cao and XP Ouyang, CHINESE PHYSICS B, 30, 104701 (2021). (DOI: 10.1088/1674-1056/abeeea) abstract

Emergence of near-boundary segregation zones in face-centered cubic multiprincipal element alloys, MJ McCarthy and H Zheng and D Apelian and WJ Bowman and H Hahn and J Luo and SP Ong and XQ Pan and TJ Rupert, PHYSICAL REVIEW MATERIALS, 5, 113601 (2021). (DOI: 10.1103/PhysRevMaterials.5.113601) abstract

Thermodynamic properties of liquid alkali-metal coolants: from the perspective of molecular dynamics, X Liu and ZL Hao and Y He and FL Niu, JOURNAL OF NUCLEAR SCIENCE AND TECHNOLOGY (2021). (DOI: 10.1080/00223131.2021.1993369) abstract

Computational assessment of Stone-Wales defects on the elastic modulus and vibration response of graphene sheets, M Braun and F Arca and MP Ariza, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 209, 106702 (2021). (DOI: 10.1016/j.ijmecsci.2021.106702) abstract

Efficient prediction of elastic properties of Ti0.5Al0.5N at elevated temperature using machine learning interatomic potential, F Tasnadi and F Bock and J Tidholm and AV Shapeev and IA Abrikosov, THIN SOLID FILMS, 737, 138927 (2021). (DOI: 10.1016/j.tsf.2021.138927) abstract

Two-component localized vibrational modes in fcc metals, OV Bachurina and AA Kudreyko, EUROPEAN PHYSICAL JOURNAL B, 94, 218 (2021). (DOI: 10.1140/epjb/s10051-021-00227-3) abstract

The computational study of moisture effect on mechanical behavior of baghdadite matrix via molecular dynamics approach, WJ Bu and R Sabetvand and M Hekmatifar and SM Alizadeh and A Arefpour and D Toghraie and CH Su and HC Nguyen and A Khan, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 15, 2828-2836 (2021). (DOI: 10.1016/j.jmrt.2021.09.108) abstract

Effects of roughness and radius of nanoparticles on the condensation of nanofluid structures with molecular dynamics simulation: Statistical approach, HW Cui and S Saleem and JE Jam and MH Beni and M Hekmatifar and D Toghraie and R Sabetvand, JOURNAL OF THE TAIWAN INSTITUTE OF CHEMICAL ENGINEERS, 128, 346-353 (2021). (DOI: 10.1016/j.jtice.2021.09.005) abstract

Atomistic characterization of the dispersed liquid droplet in immiscible Al-Pb alloy, XM Ma and HT Liang and WL Lu and X Zhang and ZY Yu and Y Yang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 15, 2993-3004 (2021). (DOI: 10.1016/j.jmrt.2021.09.089) abstract

A qualitative understanding of high intensity mechanical shearing and exfoliation of graphite nanoplatelets in a three-body contact using molecular dynamic simulations, W Nishad and S Subbiah and N Swaminathan, JOURNAL OF MANUFACTURING PROCESSES, 71, 645-652 (2021). (DOI: 10.1016/j.jmapro.2021.09.051) abstract

Flexure resistant 3D printed zeolite-inspired structures, RS Ambekar and EF Oliveira and B Kushwaha and V Pal and PM Ajayan and AK Roy and DS Galvao and CS Tiwary, ADDITIVE MANUFACTURING, 47, 102297 (2021). (DOI: 10.1016/j.addma.2021.102297) abstract

Orientation independent heat transport characteristics of diamond/copper interface with ion beam bombardment, KM Yang and ZY Zhang and HH Zhao and BH Yang and BA Zhong and NQ Chen and J Song and C Chen and DW Tang and J Zhu and Y Liu and TX Fan, ACTA MATERIALIA, 220, 117283 (2021). (DOI: 10.1016/j.actamat.2021.117283) abstract

Unveiling relaxation and crystal nucleation interplay in supercooled germanium liquid, AO Tipeev and JP Rino and ED Zanotto, ACTA MATERIALIA, 220, 117303 (2021). (DOI: 10.1016/j.actamat.2021.117303) abstract

Pseudoelastic deformation in Mo-based refractory multi-principal element alloys, A Sharma and P Singh and T Kirk and VI Levitas and PK Liaw and G Balasubramanian and R Arroyave and DD Johnson, ACTA MATERIALIA, 220, 117299 (2021). (DOI: 10.1016/j.actamat.2021.117299) abstract

Microstructural effects on the dynamical relaxation of glasses and glass composites: A molecular dynamics study, GJ Lyu and JC Qiao and Y Yao and YJ Wang and J Morthomas and C Fusco and D Rodney, ACTA MATERIALIA, 220, 117293 (2021). (DOI: 10.1016/j.actamat.2021.117293) abstract

Formation of polytypes structures in Mg single crystals, M Niewczas and A Kula, ACTA MATERIALIA, 220, 117266 (2021). (DOI: 10.1016/j.actamat.2021.117266) abstract

Applicability of interface spring and interphase models in micromechanics for predicting effective stiffness of polymer-matrix nanocomposite, S Lee and JY Jung and S Ryu, EXTREME MECHANICS LETTERS, 49, 101489 (2021). (DOI: 10.1016/j.eml.2021.101489) abstract

Molecular dynamics simulation of silicon vacancy defects in silicon carbide by hydrogen ion implantation and subsequent annealing, YX Fan and ZW Xu and Y Song and TZ Sun, DIAMOND AND RELATED MATERIALS, 119, 108595 (2021). (DOI: 10.1016/j.diamond.2021.108595) abstract

The impact of pore structure and adsorption behavior on kerogen tortuosity, C Afagwu and S Al-Afnan and S Patil and J Aljaberi and MA Mahmoud and J Li, FUEL, 303 (2021). (DOI: 10.1016/j.fuel.2021.121261) abstract

Mechanism for anisotropic ejection of atoms from fcc (100) metal surface by low-energy argon ion bombardment: Molecular dynamics simulation, G Zhu and WY Liu and ZY Gan and BJ Xiao, VACUUM, 193, 110524 (2021). (DOI: 10.1016/j.vacuum.2021.110524) abstract

The topologically close-packed Fe70Cu15Ni15 nanoparticles- A simulation study, X Li and ZA Tian and Q Xie and KJ Dong, VACUUM, 193, 110523 (2021). (DOI: 10.1016/j.vacuum.2021.110523) abstract

Prediction of shear strength of cluster-strengthened aluminum with multi-scale approach describing transition from cutting to bypass of precipitates by dislocations, EV Fomin and AE Mayer and VS Krasnikov, INTERNATIONAL JOURNAL OF PLASTICITY, 146, 103095 (2021). (DOI: 10.1016/j.ijplas.2021.103095) abstract

Processing outcomes of atomic force microscope tip-based nanomilling with different trajectories on single-crystal silicon, JQ Wang and YD Yan and ZH Li and YQ Geng and XC Luo and PF Fan, PRECISION ENGINEERING- JOURNAL OF THE INTERNATIONAL SOCIETIES FOR PRECISION ENGINEERING AND NANOTECHNOLOGY, 72, 480-490 (2021). (DOI: 10.1016/j.precisioneng.2021.06.009) abstract

Effects of moisture, salinity and ethane on the competitive adsorption mechanisms of CH4/CO2 with applications to coalbed reservoirs: A molecular simulation study, JW Li and YZ Wang and ZX Chen and SS Rahman, JOURNAL OF NATURAL GAS SCIENCE AND ENGINEERING, 95, 104151 (2021). (DOI: 10.1016/j.jngse.2021.104151) abstract

Peeling of graphene/molybdenum disulfide heterostructure at different angles: A continuum model with accommodations for van der Waals interaction, ZX Wei and K Lin and XH Wang and YP Zhao, COMPOSITES PART A-APPLIED SCIENCE AND MANUFACTURING, 150, 106592 (2021). (DOI: 10.1016/j.compositesa.2021.106592) abstract

A molecular dynamics simulation of Ti-TiN multilayer deposition on FeCrNi(001) alloy substrate, H Amini and P Gholizadeh and E Poursaeidi and J Davoodi, VACUUM, 193, 110519 (2021). (DOI: 10.1016/j.vacuum.2021.110519) abstract

Fundamental frequency analysis of endohedrally functionalized carbon nanotubes with metallic nanowires: a molecular dynamics study, S Ajori and S Haghighi and H Parsapour and R Ansari, JOURNAL OF MOLECULAR MODELING, 27, 313 (2021). (DOI: 10.1007/s00894-021-04933-8) abstract

Intrinsic and extrinsic effects on the fracture toughness of ductile metallic glasses, H Li and QX Pei and ZD Sha and PS Branicio, MECHANICS OF MATERIALS, 162, 104066 (2021). (DOI: 10.1016/j.mechmat.2021.104066) abstract

Mechanistic insights into interface-facilitated dislocation nucleation and phase transformation at semicoherent bimetal interfaces, XP Shen and BN Yao and ZR Liu and D Legut and HJ Zhang and RF Zhang, INTERNATIONAL JOURNAL OF PLASTICITY, 146, 103105 (2021). (DOI: 10.1016/j.ijplas.2021.103105) abstract

Molecular dynamics study of self-propelled droplet on different surfaces, B Xu and S Wang and ZQ Chen, CHEMICAL PHYSICS LETTERS, 782, 139029 (2021). (DOI: 10.1016/j.cplett.2021.139029) abstract

Bridging the gap between simulated and experimental ionic conductivities in lithium superionic conductors, J Qi and S Banerjee and Y Zuo and C Chen and Z Zhu and MLH Chandrappa and X Li and SP Ong, MATERIALS TODAY PHYSICS, 21, 100463 (2021). (DOI: 10.1016/j.mtphys.2021.100463) abstract

Vibrational modes with long mean free path and large volumetric heat capacity drive higher thermal conductivity in amorphous zeolitic imidazolate Framework-4, YG Zhou and BL Huang and BY Cao, MATERIALS TODAY PHYSICS, 21, 100516 (2021). (DOI: 10.1016/j.mtphys.2021.100516) abstract

Ultrahigh thermal conductivity in three-dimensional covalent organic frameworks, H Ma and Z Aamer and ZT Tian, MATERIALS TODAY PHYSICS, 21, 100536 (2021). (DOI: 10.1016/j.mtphys.2021.100536) abstract

Dynamic mechanical behaviors of nacre-inspired graphene-polymer nanocomposites depending on internal nanostructures, CC Chiang and J Breslin and S Weeks and ZX Meng, EXTREME MECHANICS LETTERS, 49, 101451 (2021). (DOI: 10.1016/j.eml.2021.101451) abstract

Retraction kinetics of impacting nanodroplets on hydrophobic surfaces: A molecular dynamics simulation study, SH Lv and Z Yang and YY Duan, JOURNAL OF MOLECULAR LIQUIDS, 341, 116936 (2021). (DOI: 10.1016/j.molliq.2021.116936) abstract

Tetrahedral structure of supercooled water at ambient pressure and its influence on dynamic relaxation: Comparative study of water models, YW Kuo and PH Tang and H Wang and TM Wu and S Saito, JOURNAL OF MOLECULAR LIQUIDS, 341, 117269 (2021). (DOI: 10.1016/j.molliq.2021.117269) abstract

The investigation of energy management and atomic interaction between coronavirus structure in the vicinity of aqueous environment of H2O molecules via molecular dynamics approach, HH Guo and MY Bajuri and H Alrabaiah and T Muhammad and SM Sajadi and F Ghaemi and D Baleanu and A Karimipour, JOURNAL OF MOLECULAR LIQUIDS, 341, 117430 (2021). (DOI: 10.1016/j.molliq.2021.117430) abstract

Insights into the high-sulphur aging of sintered silver nanoparticles: An experimental and ReaxFF study, D Hu and TJ Gu and Z Cui and S Vollebregt and XJ Fan and GQ Zhang and JJ Fan, CORROSION SCIENCE, 192, 109846 (2021). (DOI: 10.1016/j.corsci.2021.109846) abstract

Role of nanotube chirality on the mechanical characteristics of pillared graphene, YW Lin and K Xu and XZ Cao and ZS Zhang and JY Wu, MECHANICS OF MATERIALS, 162, 104035 (2021). (DOI: 10.1016/j.mechmat.2021.104035) abstract

Electrical conductivity of porous binary powder mixtures, MA Cooper and WW Erikson and MS Oliver, MECHANICS OF MATERIALS, 162, 104026 (2021). (DOI: 10.1016/j.mechmat.2021.104026) abstract

Microrheology analysis in molecular dynamics simulations: Finite box size correction, JG Ethier and P Nourian and R Islam and R Khare and JD Schieber, JOURNAL OF RHEOLOGY, 65, 1255-1267 (2021). (DOI: 10.1122/8.0000158) abstract

Mechanical properties of alpha-quartz using nanoindentation tests and molecular dynamics simulations, ZY Ma and RP Gamage and CP Zhang, INTERNATIONAL JOURNAL OF ROCK MECHANICS AND MINING SCIENCES, 147, 104878 (2021). (DOI: 10.1016/j.ijrmms.2021.104878) abstract

Water adsorption isotherms on soil external particle surface by molecular simulation, C Zhang and JB Wang and RP Chen, COMPUTERS AND GEOTECHNICS, 139, 104432 (2021). (DOI: 10.1016/j.compgeo.2021.104432) abstract

Atomistic mechanisms of adhesion and shear strength in graphene oxide- polymer interfaces, JY Choi and X Zhang and HT Nguyen and MR Roenbeck and L Mao and R Soler-Crespo and ST Nguyen and HD Espinosa, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 156, 104578 (2021). (DOI: 10.1016/j.jmps.2021.104578) abstract

Statistical analysis on nanostructure-mechanical property relations for xSiO(2)-(1-x)Al2O3 aluminosilicate glass with voids and inclusions, YH Wu and WS Yu and SP Shen, CERAMICS INTERNATIONAL, 47, 29584-29597 (2021). (DOI: 10.1016/j.ceramint.2021.07.128) abstract

ReaxFF study on combustion mechanism of ethanol/nitromethane, L Song and FQ Zhao and SY Xu and XH Ju and CC Ye, FUEL, 303, 121221 (2021). (DOI: 10.1016/j.fuel.2021.121221) abstract

Modeling of glass transition process and elastic properties of Zr-Nb amorphous alloys, SS Kliavinek and LN Kolotova, JOURNAL OF NON- CRYSTALLINE SOLIDS, 571, 121052 (2021). (DOI: 10.1016/j.jnoncrysol.2021.121052) abstract

Structural and transport properties of FeO-TiO2-SiO2 systems: Insights from molecular dynamics simulations, HL Fan and RX Wang and ZF Xu and HM Duan and DF Chen, JOURNAL OF NON-CRYSTALLINE SOLIDS, 571, 121049 (2021). (DOI: 10.1016/j.jnoncrysol.2021.121049) abstract

Molecular dynamics study of the mechanical properties of reinforced silicon structure with iron nanoparticles, Y Zhang and M Pirmoradian and D Toghraie and R Sabetvand, COMPUTATIONAL MATERIALS SCIENCE, 199, 110749 (2021). (DOI: 10.1016/j.commatsci.2021.110749) abstract

Unveiling nucleation dynamics by seeded and spontaneous crystallization in supercooled liquids, L Separdar and JP Rino and ED Zanotto, COMPUTATIONAL MATERIALS SCIENCE, 199, 110802 (2021). (DOI: 10.1016/j.commatsci.2021.110802) abstract

An efficient computational framework for charge density estimation in twisted bilayer graphene, T Rakib and E Ertekin and P Pochet and HT Johnson, COMPUTATIONAL MATERIALS SCIENCE, 199, 110746 (2021). (DOI: 10.1016/j.commatsci.2021.110746) abstract

Molecular simulation-derived features for machine learning predictions of metal glass forming ability, BT Afflerbach and L Schultz and JH Perepezko and PM Voyles and I Szlufarska and D Morgan, COMPUTATIONAL MATERIALS SCIENCE, 199, 110728 (2021). (DOI: 10.1016/j.commatsci.2021.110728) abstract

Modeling the heterogeneity response induced by the cascade collisions of glass-ceramics, SH Zhang and XG Guo and CY Zhang and ZJ Jin and RK Kang and DM Guo, COMPUTATIONAL MATERIALS SCIENCE, 199, 110750 (2021). (DOI: 10.1016/j.commatsci.2021.110750) abstract

A molecular dynamics study of domain switching in BiFeO3 nanofilm under DC electric field, H Nobarani and MA Zaeem, COMPUTATIONAL MATERIALS SCIENCE, 199, 110718 (2021). (DOI: 10.1016/j.commatsci.2021.110718) abstract

A coarse-grained-Atomistic multi-scale method to study the mechanical behavior of heterogeneous FCC nano-materials, AA Madadi and AR Khoei, COMPUTATIONAL MATERIALS SCIENCE, 199, 110725 (2021). (DOI: 10.1016/j.commatsci.2021.110725) abstract

Machine learning to predict aluminum segregation to magnesium grain boundaries, J Messina and RJ Luo and K Xu and GH Lu and HQ Deng and MA Tschopp and F Gao, SCRIPTA MATERIALIA, 204, 114150 (2021). (DOI: 10.1016/j.scriptamat.2021.114150) abstract

In-situ TEM observation and MD simulation of the reaction and transformation of < 100 > loops in tungsten during H (+)(2) & He+ dual- beam irradiation, YF Ding and L Guo and YP Li and XY Liu and G Ran and L Wu and X Qiu and HQ Deng and XY Wu and YM Li and XY Huang, SCRIPTA MATERIALIA, 204, 114154 (2021). (DOI: 10.1016/j.scriptamat.2021.114154) abstract

Initiation mechanisms and kinetics of the combustion of cyclopentane and cyclopentene from ReaxFF molecular dynamics, EB Lindgren and JGS Monteiro and AR dos Santos and FP Fleming and AGH Barbosa, FUEL, 303, 121205 (2021). (DOI: 10.1016/j.fuel.2021.121205) abstract

LAMMPS molecular dynamics simulation of methane decomposition on nickel thin films at high temperatures, K Miyazawa and Y Tanaka, SURFACE SCIENCE, 713, 121904 (2021). (DOI: 10.1016/j.susc.2021.121904) abstract

Cold-rolling induced residual stress effect on the shock response of crystalline-metallic glass (Cu-CuZr) nanolaminates by molecular dynamics simulation, KV Reddy and S Pal, MATERIALS CHEMISTRY AND PHYSICS, 272, 125010 (2021). (DOI: 10.1016/j.matchemphys.2021.125010) abstract

Molecular dynamics studies of lattice defect effects on tritium diffusion in zirconium, R Skelton and XW Zhou and RA Karnesky, JOURNAL OF NUCLEAR MATERIALS, 555, 153099 (2021). (DOI: 10.1016/j.jnucmat.2021.153099) abstract

Diffusion in doped and undoped amorphous zirconia, MW Owen and MJD Rushton and LJ Evitts and A Claisse and M Puide and WE Lee and SC Middleburgh, JOURNAL OF NUCLEAR MATERIALS, 555, 153108 (2021). (DOI: 10.1016/j.jnucmat.2021.153108) abstract

Improvement of the BISON U3Si2 modeling capabilities based on multiscale developments to modeling fission gas behavior, KA Gamble and G Pastore and MWD Cooper and DA Andersson and C Matthews and B Beeler and LK Aagesen and T Barani and D Pizzocri, JOURNAL OF NUCLEAR MATERIALS, 555, 153097 (2021). (DOI: 10.1016/j.jnucmat.2021.153097) abstract

Healing of nanocracks by collision cascades in nickel, P Chen and A Chesetti and MJ Demkowicz, JOURNAL OF NUCLEAR MATERIALS, 555, 153124 (2021). (DOI: 10.1016/j.jnucmat.2021.153124) abstract

Atomistic simulation of alpha-Fe(100)-lead-bismuth eutectic (LBE) solid-liquid interface, T Zhou and X Gao and ZW Ma and HL Chang and TL Shen and ZG Wang, JOURNAL OF NUCLEAR MATERIALS, 555, 153107 (2021). (DOI: 10.1016/j.jnucmat.2021.153107) abstract

Heavy radiation damage in alpha zirconium at cryogenic temperature: A computational study, JT Tian and H Wang and QJ Feng and J Zheng and X Liu and W Zhou, JOURNAL OF NUCLEAR MATERIALS, 555, 153159 (2021). (DOI: 10.1016/j.jnucmat.2021.153159) abstract

Improving radiation-tolerance of bcc multi-principal element alloys by tailoring compositional heterogeneities, HJ Li and L Zhao and Y Yang and HX Zong and XD Ding, JOURNAL OF NUCLEAR MATERIALS, 555, 153140 (2021). (DOI: 10.1016/j.jnucmat.2021.153140) abstract

Irradiation-enhanced diffusion and diffusion-limited creep in U3Si2, MWD Cooper and KA Gamble and L Capolungo and C Matthews and DA Andersson and B Beeler and CR Stanek and K Metzger, JOURNAL OF NUCLEAR MATERIALS, 555, 153129 (2021). (DOI: 10.1016/j.jnucmat.2021.153129) abstract

Assessment of the classical nucleation theory in supercooled nickel by molecular dynamics, LGV Goncalves and JPB de Souza and ED Zanotto, MATERIALS CHEMISTRY AND PHYSICS, 272, 125011 (2021). (DOI: 10.1016/j.matchemphys.2021.125011) abstract

Severe grain rotation behavior of L12-B2 nano lamellar eutectic structure, LL Wang and JQ Zhou and HX Liu and F Zhang, MATERIALS LETTERS, 302, 130393 (2021). (DOI: 10.1016/j.matlet.2021.130393) abstract

Molecular investigation on the desorption process of alkane contaminant from fused silica surface in nonionic surfactant solution, RQ Shen and QS Bai and YH Li and YB Guo and P Zhang, APPLIED SURFACE SCIENCE, 565, 150516 (2021). (DOI: 10.1016/j.apsusc.2021.150516) abstract

Impact and wetting properties of Au nanoparticle on Cu(001) textured surfaces by molecular dynamics, AV Pham and TH Fang and VT Nguyen and TH Chen, MATERIALS CHEMISTRY AND PHYSICS, 272, 125039 (2021). (DOI: 10.1016/j.matchemphys.2021.125039) abstract

Probing the dynamics of water over multiple pore scales in cement by atomistic simulations, SM Mutisya and JM de Almeida and CR Miranda, APPLIED SURFACE SCIENCE, 565, 150426 (2021). (DOI: 10.1016/j.apsusc.2021.150426) abstract

Molecular insights from theoretical calculations explain the differences in affinity and diffusion of airborne contaminants on surfaces of hBN and graphene, E Otyepkova and K Skladanova and M Pykal and BB Prudilova and J Kaslik and K Cepe and P Banas and P Lazar and M Otyepka, APPLIED SURFACE SCIENCE, 565, 150382 (2021). (DOI: 10.1016/j.apsusc.2021.150382) abstract

Atomic-scale investigation on fretting wear mechanism of gamma phase in a cast Ti-45Al alloy, DS Wen and BB Kong and SR Wang and MY Zhang and GQ Wang and XY Wang and T Xiao and S Li, APPLIED SURFACE SCIENCE, 565, 150555 (2021). (DOI: 10.1016/j.apsusc.2021.150555) abstract

Interfacial Properties of Hydrophobic Deep Eutectic Solvents with Water, HS Salehi and OA Moultos and TJH Vlugt, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 12303-12314 (2021). (DOI: 10.1021/acs.jpcb.1c07796) abstract

Nano-indentation and nano-scratching of pure nickel and NiTi shape memory alloy thin films: an atomic-scale simulation, ZL Song and X Tang and X Chen and T Fu and HP Zheng and S Lu, THIN SOLID FILMS, 736, 138906 (2021). (DOI: 10.1016/j.tsf.2021.138906) abstract

Self-pumping ultra-thin film evaporation on CNT-embedded silicon nitride nanopore membrane, RK Liu and ZY Liu, NANO RESEARCH (2021). (DOI: 10.1007/s12274-021-3851-8) abstract

Inherent strains in chemical-vapor-deposited bilayer graphene on Cu, JL Liu and XW Zhang and Y Zhang and QC Ren and YH Jin and P Zhao, CARBON, 184, 109-114 (2021). (DOI: 10.1016/j.carbon.2021.07.074) abstract

Deep learning framework for carbon nanotubes: Mechanical properties and modeling strategies, M Canadija, CARBON, 184, 891-901 (2021). (DOI: 10.1016/j.carbon.2021.08.091) abstract

Prediction and optimization of the thermal transport in hybrid carbon- boron nitride honeycombs using machine learning, Y Du and PH Ying and J Zhang, CARBON, 184, 492-503 (2021). (DOI: 10.1016/j.carbon.2021.08.035) abstract

In-plane thermal conductivity of multi-walled carbon nanotube yarns under mechanical loading, B Goh and KJ Kim and CL Park and ES Kim and SH Kim and J Choi, CARBON, 184, 452-462 (2021). (DOI: 10.1016/j.carbon.2021.08.047) abstract

Localization and delocationzation of surface disordering in surface mediated melting, X Fan and XH Chen and D Pan and Y Liu and P Liu and M Li, PHYSICAL REVIEW B, 104, 134204 (2021). (DOI: 10.1103/PhysRevB.104.134204) abstract

Reweighted Jarzynski Sampling: Acceleration of Rare Events and Free Energy Calculation with a Bias Potential Learned from Nonequilibrium Work, KM Bal, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 6766-6774 (2021). (DOI: 10.1021/acs.jctc.1c00574) abstract

Cassie State Stability and Gas Restoration Capability of Superhydrophobic Surfaces with Truncated Cone-Shaped Pillars, X Han and MY Wang and RL Yan and HL Wang, LANGMUIR, 37, 12897-12906 (2021). (DOI: 10.1021/acs.langmuir.1c01909) abstract

Methylammonium Governs Structural and Optical Properties of Hybrid Lead Halide Perovskites through Dynamic Hydrogen Bonding, G Saleh and G Biffi and F Di Stasio and B Martin-Garcia and AL Abdelhady and L Manna and R Krahne and S Artyukhin, CHEMISTRY OF MATERIALS, 33, 8524-8533 (2021). (DOI: 10.1021/acs.chemmater.1c03035) abstract

Modified Embedded-Atom Interatomic Potential Parameters of the Ti-Cr Binary and Ti-Cr-N Ternary Systems, SB Ding and Y Li and YY Luo and ZM Wu and XQ Wang, FRONTIERS IN CHEMISTRY, 9, 773015 (2021). (DOI: 10.3389/fchem.2021.773015) abstract

CO2-selective zeolitic imidazolate framework membrane on graphene oxide nanoribbons: experimental and theoretical studies, E Choi and SJ Hong and JH Chen and YJ Kim and Y Choi and O Kwon and K Eum and JI Choi and SS Jang and B Han and DW Kim, JOURNAL OF MATERIALS CHEMISTRY A, 9, 25595-25602 (2021). (DOI: 10.1039/d1ta08340f) abstract

Mechanical and electronic properties of boron nitride nanosheets with graphene domains under strain, JS Lima and IS Oliveira and S Azevedo and A Freitas and CG Bezerra and LD Machado, RSC ADVANCES, 11, 35127-35140 (2021). (DOI: 10.1039/d1ra05831b) abstract

Deformation-induced phase transformation and twinning in Fe and Fe-C alloys, Y Yang and H Zhang and XQ Ou and J Gu and M Song, MATERIALS SCIENCE AND TECHNOLOGY, 37, 1246-1256 (2021). (DOI: 10.1080/02670836.2021.1992948) abstract

Weakly Anisotropic Dielectric Properties of Water Droplets at the Nanoscale, CC Guo and HR Qin and Y Zhu and YJ Lu, LANGMUIR, 37, 13059-13066 (2021). (DOI: 10.1021/acs.langmuir.1c02207) abstract

Molecular Simulation on Thermodynamic Swelling Behavior of Bilayer Graphene Oxide in Solvents, W Tong and DD Cui and ZJ Xu and XN Yang, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 24692-24701 (2021). (DOI: 10.1021/acs.jpcc.1c07542) abstract

Learning intermolecular forces at liquid-vapor interfaces, SP Niblett and M Galib and DT Limmer, JOURNAL OF CHEMICAL PHYSICS, 155, 164101 (2021). (DOI: 10.1063/5.0067565) abstract

Atomistic explorations of mechanisms dictating the shear thinning behavior and 3D printability of graphene flake infused epoxy inks, BS Chava and EK Thorn and S Das, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 24634-24645 (2021). (DOI: 10.1039/d1cp02321g) abstract

Effect of styrene-butadiene-styrene copolymer on the aging resistance of asphalt: An atomistic understanding from reactive molecular dynamics simulations, DL Hu and XY Gu and BY Cui, FRONTIERS OF STRUCTURAL AND CIVIL ENGINEERING, 15, 1261-1276 (2021). (DOI: 10.1007/s11709-021-0761-5) abstract

Locking of Screw Dislocations in Silicon due to Core Structure Transformation, XN Huang and YJ Hu and Q An, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 24710-24718 (2021). (DOI: 10.1021/acs.jpcc.1c07600) abstract

Pressure-tensor method evaluation of the interfacial tension between Gay-Berne isotropic fluid and a smooth repulsive wall, J Kaur and D Deb, SOFT MATTER, 17, 10566-10579 (2021). (DOI: 10.1039/d1sm01293b) abstract

Anisotropic Electrostatic Interactions in Coarse-Grained Water Models to Enhance the Accuracy and Speed-Up Factor of Mesoscopic Simulations, FM Bellussi and OM Roscioni and M Ricci and M Fasano, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 12020-12027 (2021). (DOI: 10.1021/acs.jpcb.1c07642) abstract

A method for designing tunable chiral mechanical carbon networks for energy storage, K Cai and X Li and Z Zhong and J Shi and QH Qin, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 26209-26218 (2021). (DOI: 10.1039/d1cp03481b) abstract

Atomistic Mechanics of Torn Back Folded Edges of Triangular Voids in Monolayer WS2, GH Ryu and GS Jung and H Park and RJ Chang and JH Warner, SMALL, 17, 2104238 (2021). (DOI: 10.1002/smll.202104238) abstract

Shear-induced mixing of granular materials featuring broad granule size distributions, J Chattoraj and NH Huy and S Aggarwal and MS Habibullah and F Farbiz, PHYSICAL REVIEW E, 104, 044910 (2021). (DOI: 10.1103/PhysRevE.104.044910) abstract

Effect of inclusion on 4H-SiC during nano-scratching from an atomistic perspective, YH Huang and MC Wang and JM Li and FL Zhu, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 435402 (2021). (DOI: 10.1088/1361-648X/ac18f2) abstract

Distribution of two-level system couplings to strain and electric fields in glasses at low temperatures, HM Carruzzo and A Bilmes and J Lisenfeld and Z Yu and B Wang and ZY Wan and JR Schmidt and CC Yu, PHYSICAL REVIEW B, 104, 134203 (2021). (DOI: 10.1103/PhysRevB.104.134203) abstract

Molecular Dynamics Modeling of Epoxy Resins Using the Reactive Interface Force Field, GM Odegard and SU Patil and PP Deshpande and K Kanhaiya and JJ Winetrout and H Heinz and SP Shah and M Maiaru, MACROMOLECULES, 54, 9815-9824 (2021). (DOI: 10.1021/acs.macromol.1c01813) abstract

Molecular dynamics simulations of ion beam irradiation on graphene/MoS2 heterostructure, X Wu and XB Zhu, SCIENTIFIC REPORTS, 11, 21113 (2021). (DOI: 10.1038/s41598-021-00582-2) abstract

Dissipative particle dynamics simulations of H-shaped diblock copolymer self-assembly in solvent, AL Harmat and SJ Nikkhah and M Sammalkorpi, POLYMER, 233, 124198 (2021). (DOI: 10.1016/j.polymer.2021.124198) abstract

Biaxial Stretch-Induced Crystallization of Polymers: A Molecular Dynamics Simulation Study, C Nie and F Peng and TY Xu and YW Ding and JF Sheng and W Chen and LB Li, MACROMOLECULES, 54, 9794-9803 (2021). (DOI: 10.1021/acs.macromol.1c01606) abstract

Microstructures and Proton Networks of Ionomer Film on the Surface of Platinum Single Atom Catalyst in Polymer Electrolyte Membrane Fuel Cells, JB You and ZF Zheng and LX Luo and XJ Cheng and CH Fu and SY Shen and GH Wei and C Wang and JL Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 24240-24248 (2021). (DOI: 10.1021/acs.jpcc.1c07670) abstract

Molecular-Level Understanding of Efficient Thermal Transport across the Silica-Water Interface, ZH Xu and DZ Huang and TF Luo, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 24115-24125 (2021). (DOI: 10.1021/acs.jpcc.1c06571) abstract

Modeling Noncanonical RNA Base Pairs by a Coarse-Grained IsRNA2 Model, D Zhang and SJ Chen and RH Zhou, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 11907-11915 (2021). (DOI: 10.1021/acs.jpcb.1c07288) abstract

Accelerating evaluation of the mobility of ionic liquid-modulated PEDOT flexible electronics using machine learning, WL Ding and YM Lu and XL Peng and H Dong and WJ Chi and XQ Yuan and ZZ Sun and HY He, JOURNAL OF MATERIALS CHEMISTRY A, 9, 25547-25557 (2021). (DOI: 10.1039/d1ta08013j) abstract

Molecular Dynamics Simulations of the Breathing Phase Transition of MOF Nanocrystallites II: Explicitly Modeling the Pressure Medium, L Schaper and J Keupp and R Schmid, FRONTIERS IN CHEMISTRY, 9, 757680 (2021). (DOI: 10.3389/fchem.2021.757680) abstract

Coarse-graining strategies for predicting properties of closely related polymer architectures: A case study of PEEK and PEKK, S Chattaraj and S Basu, JOURNAL OF MATERIALS RESEARCH (2021). (DOI: 10.1557/s43578-021-00332-0) abstract

Sintering Rate and Mechanism of Supported Pt Nanoparticles by Multiscale Simulation, W Wang and SJ Yao and SW Deng and YB Wang and CL Qiu and CL Mao and JG Wang, LANGMUIR, 37, 12529-12538 (2021). (DOI: 10.1021/acs.langmuir.1c01628) abstract

Effect of Nanorod Physical Roughness on the Aggregation and Percolation of Nanorods in Polymer Nanocomposites, SZ Lu and A Jayaraman, ACS MACRO LETTERS, 10, 1416-1422 (2021). (DOI: 10.1021/acsmacrolett.1c00503) abstract

Strain-Induced Nonlinear Frictional Behavior of Graphene Nanowall Films, Z Ji and Q Lin and ZW Huang and SL Chen and P Gong and ZZ Sun and B Shen, ACS APPLIED MATERIALS & INTERFACES, 13, 51608-51617 (2021). (DOI: 10.1021/acsami.1c11717) abstract

Nanoscale Topological Morphology Transition and Controllable Thermal Conductivity of Wrinkled Hexagonal Boron Nitride: Implications for Thermal Manipulation and Management, R Qiu and XX Yu and D Wang and S Zhang and DD Kang and JY Dai, ACS APPLIED NANO MATERIALS, 4, 10665-10673 (2021). (DOI: 10.1021/acsanm.1c02101) abstract

Collective motion of run-and-tumble repulsive and attractive particles in one-dimensional systems, CMB Gutierrez and C Vanhille-Campos and F Alarcon and I Pagonabarraga and R Brito and C Valeriani, SOFT MATTER, 17, 10479-10491 (2021). (DOI: 10.1039/d1sm01006a) abstract

Origins of Acid-Gas Stability Behavior in Zeolitic Imidazolate Frameworks: The Unique High Stability of ZIF-71, K Cui and S Bhattacharyya and S Nair and JR Schmidt, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 143, 18061-18072 (2021). (DOI: 10.1021/jacs.1c06321) abstract

Odd Diffusivity of Chiral Random Motion, C Hargus and JM Epstein and KK Mandadapu, PHYSICAL REVIEW LETTERS, 127, 178001 (2021). (DOI: 10.1103/PhysRevLett.127.178001) abstract

Particle-Induced Erosional Behaviors of Diamond-Like Carbon Films, ZJ Lu and DK Fan and LC Bai, PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS, 2100412 (2021). (DOI: 10.1002/pssr.202100412) abstract

Laser-assisted graphene layer exfoliation from graphite slab, B Javvaji and R Vasireddi and XY Zhuang and DR Mahapatra and T Rabczuk, MOLECULAR SIMULATION, 47, 1540-1548 (2021). (DOI: 10.1080/08927022.2021.1991920) abstract

Thermal transport in monolayer zinc-sulfide: effects of length, temperature and vacancy defects, ASMJ Islam and MS Islam and MR Islam and C Stampfl and J Park, NANOTECHNOLOGY, 32, 435703 (2021). (DOI: 10.1088/1361-6528/ac12ec) abstract

Mechanical properties and scaling laws of polycrystalline CuZr shape memory alloy, YH Zhang and JJ Li and YQ Hu and SH Ding and FY Du and R Xia, JOURNAL OF APPLIED PHYSICS, 130, 155106 (2021). (DOI: 10.1063/5.0065441) abstract

Computational investigation of deformation mechanisms at the atomistic scale of metallic glass-graphene composites (MGGCs), A Agrawal and R Mirzaeifar, JOURNAL OF APPLIED PHYSICS, 130, 155105 (2021). (DOI: 10.1063/5.0062050) abstract

An overview of thermotransport in fluorite-related ionic oxides, L Momenzadeh and S Grieshammer and IV Belova and GE Murch, ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS (2021). (DOI: 10.1515/zpch-2021-3107) abstract

Generalized Method for Charge-Transfer Equilibration in Reactive Molecular Dynamics, T Gergs and F Schmidt and T Mussenbrock and J Trieschmann, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 6691-6704 (2021). (DOI: 10.1021/acs.jctc.1c00382) abstract

Roughening Transition and Quasi-continuous Melting of Monolayers of Ultra-long Alkanes: Why Bulk Polymer Melting Is Strongly First-Order, RB Zhang and WS Fall and KW Hall and GA Gehring and XB Zeng and G Ungar, MACROMOLECULES, 54, 10135-10149 (2021). (DOI: 10.1021/acs.macromol.1c01377) abstract

Building blocks for autonomous computing materials: Dimers, trimers, and tetramers, XF Wei and YN Zhao and Y Zhuang and R Hernandez, JOURNAL OF CHEMICAL PHYSICS, 155, 154704 (2021). (DOI: 10.1063/5.0064988) abstract

Properties of aqueous 1,4-dioxane solution via molecular dynamics, I Bakulin and N Kondratyuk and A Lankin and G Norman, JOURNAL OF CHEMICAL PHYSICS, 155, 154501 (2021). (DOI: 10.1063/5.0059337) abstract

Relationship between Atomic Structure, Composition, and Dielectric Constant in Zr-SiO2 Glasses, SA Sheikholeslam and J Lopez-Zorrilla and H Manzano and S Pourtavakoli and A Ivanov, ACS OMEGA, 6, 28561-28568 (2021). (DOI: 10.1021/acsomega.1c02533) abstract

Reduced Ionic Conductivity but Enhanced Local Ionic Conductivity in Nanochannels, K Zhou and SP Jiao and Y Chen and HS Qin and YL Liu, LANGMUIR, 37, 12577-12585 (2021). (DOI: 10.1021/acs.langmuir.1c01876) abstract

Structural properties of cationic surfactant-fatty alcohol bilayers: insights from dissipative particle dynamics, M Svoboda and SMG Jimenez and A Kowalski and M Cooke and C Mendoza and M Lisal, SOFT MATTER, 17, 9967-9984 (2021). (DOI: 10.1039/d1sm00850a) abstract

Molecular dynamics simulations of the structure and dynamics of aqueous NaCl solutions on extended quartz surfaces, Y Yao and Q Li and ML Lai and Q Wu and YY Mo and Q Li and B Liu and HJ Luo, JOURNAL OF APPLIED PHYSICS, 130, 154701 (2021). (DOI: 10.1063/5.0062080) abstract

Efficient and transferable machine learning potentials for the simulation of crystal defects in bcc Fe and W, AM Goryaeva and J Deres and C Lapointe and P Grigorev and TD Swinburne and JR Kermode and L Ventelon and J Baima and MC Marinica, PHYSICAL REVIEW MATERIALS, 5, 103803 (2021). (DOI: 10.1103/PhysRevMaterials.5.103803) abstract

Excess entropy scaling law: A potential energy landscape view, A Saliou and P Jarry and N Jakse, PHYSICAL REVIEW E, 104, 044128 (2021). (DOI: 10.1103/PhysRevE.104.044128) abstract

Roles of paper composition and humidity on the adhesion between paper sheet and glass: a molecular dynamics study, H Park and SH Lee and EI Morin and AC Antony, CELLULOSE (2021). (DOI: 10.1007/s10570-021-04268-w) abstract

Thermodynamic anomalies in silicon and the relationship to the phase diagram, D Fijan and M Wilson, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 425404 (2021). (DOI: 10.1088/1361-648X/ac16f5) abstract

Learning Electron Densities in the Condensed Phase, AM Lewis and A Grisafi and M Ceriotti and M Rossi, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 7203-7214 (2021). (DOI: 10.1021/acs.jctc.1c00576) abstract

Current-carrying friction behavior of graphene with intervention of interfacial current, YQ Wang and JH Li and Y Peng and YH Zhao and LC Bai, ACTA PHYSICA SINICA, 70, 206802 (2021). (DOI: 10.7498/aps.70.20210892) abstract

Packing polymorphism, odd-even alternation and thermotropic phase transitions in N-,O-diacylethanolamines with varying N-acyl chains. A combined experimental and computational study, ST Reddy and D Sivaramakrishna and K Mamatha and M Sharma and MJ Swamy, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 25264-25277 (2021). (DOI: 10.1039/d1cp03704h) abstract

Insights into the Molecular Competitive Adsorption Mechanism of CH4/CO2 in a Kerogen Matrix in the Presence of Moisture, Salinity, and Ethane, JW Li and YZ Wang and ZX Chen and SS Rahman, LANGMUIR, 37, 12732-12745 (2021). (DOI: 10.1021/acs.langmuir.1c02274) abstract

Tuning star architecture to control mechanics properties and impact resistance of polymer thin films, A Giuntoli and S Keten, CELL REPORTS PHYSICAL SCIENCE, 2, 100596 (2021). (DOI: 10.1016/j.xcrp.2021.100596) abstract

Effect of vacancy concentration on the lattice thermal conductivity of CH3NH3PbI3: a molecular dynamics study, SN Hong and CJ Yu and UG Jong and SH Choe and YH Kye, RSC ADVANCES, 11, 34015-34023 (2021). (DOI: 10.1039/d1ra05393k) abstract

Application of high-throughput first-principles calculations in ceramic innovation, B Liu and JL Zhao and YC Liu and JQ Xi and Q Li and HM Xiang and YC Zhou, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 88, 143-157 (2021). (DOI: 10.1016/j.jmst.2021.01.071) abstract

Block copolymer thin films, CH Huang and YY Zhu and XK Man, PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS, 932, 1-36 (2021). (DOI: 10.1016/j.physrep.2021.07.005) abstract

Mechanism and Prediction of Hydrogen Embrittlement in fcc Stainless Steels and High Entropy Alloys, X Zhou and A Tehranchi and WA Curtin, PHYSICAL REVIEW LETTERS, 127, 175501 (2021). (DOI: 10.1103/PhysRevLett.127.175501) abstract

Influence of Magnesium on the Structure of Complex Multicomponent Silicates: Insights from Molecular Simulations and Neutron Scattering Experiments, N Bisbrouck and M Micoulaut and JM Delaye and M Bertani and T Charpentier and S Gin and F Angeli, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 11761-11776 (2021). (DOI: 10.1021/acs.jpcb.1c06990) abstract

Amphiphilicity of Intricate Layered Graphene/g-C3N4 Nanosheets, A Priyadarsini and BS Mallik, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 11697-11708 (2021). (DOI: 10.1021/acs.jpcb.1c05609) abstract

Amorphous Silica Slab Models with Variable Surface Roughness and Silanol Density for Use in Simulations of Dynamics and Catalysis, PN Wimalasiri and NP Nguyen and HS Senanayake and BB Laird and WH Thompson, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 23418-23434 (2021). (DOI: 10.1021/acs.jpcc.1c06580) abstract

Four-dimensional chromosome reconstruction elucidates the spatiotemporal reorganization of the mammalian X chromosome, A Lappala and CY Wang and A Kriz and H Michalk and K Tan and JT Lee and KY Sanbonmatsu, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2107092118 (2021). (DOI: 10.1073/pnas.2107092118) abstract

Mechanism and Prediction of Hydrogen Embrittlement in fcc Stainless Steels and High Entropy Alloys, X Zhou and A Tehranchi and WA Curtin, PHYSICAL REVIEW LETTERS, 127, 175501 (2021). (DOI: 10.1103/PhysRevLett.127.175501) abstract

Substitutional synthesis of sub-nanometer InGaN/GaN quantum wells with high indium content, IG Vasileiadis and L Lymperakis and A Adikimenakis and A Gkotinakos and V Devulapalli and CH Liebscher and M Androulidaki and R Hubner and T Karakostas and A Georgakilas and P Komninou and E Dimakis and GP Dimitrakopulos, SCIENTIFIC REPORTS, 11, 20606 (2021). (DOI: 10.1038/s41598-021-99989-0) abstract

The influence of twin boundary on lattice thermal conductivity of thermoelectric InSb, YP Ran and ZT Lu and XL Zhang and WJ Li and B Duan and PC Zhai and GD Li, APPLIED PHYSICS LETTERS, 119, 161601 (2021). (DOI: 10.1063/5.0068007) abstract

Thermal Transport in Multidimensional Silicon-Graphene Hybrid Nanostructures, W Gong and R Garg and RQ Guo and S Lee and T Cohen- Karni and S Shen, ACS APPLIED MATERIALS & INTERFACES, 13, 50206-50212 (2021). (DOI: 10.1021/acsami.1c08093) abstract

Molecular Dynamics Modeling of Kaolinite Particle Associations, E Volkova and AKN Nair and J Engelbrecht and U Schwingenschlogl and SY Sun and G Stenchikov, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 24126-24136 (2021). (DOI: 10.1021/acs.jpcc.1c06598) abstract

Structural Aspects of the Superionic Transition in AX(2) Compounds With the Fluorite Structure, PCM Fossati and A Chartier and A Boulle, FRONTIERS IN CHEMISTRY, 9, 723507 (2021). (DOI: 10.3389/fchem.2021.723507) abstract

Design the RNA aptamer of PCA3 long non-coding ribonucleic acid by the coarse-grained molecular mechanics, HW Yang and SP Ju and TF Tseng, JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021). (DOI: 10.1080/07391102.2021.1994881) abstract

Role of chemical disorder and local ordering on defect evolution in high-entropy alloys, SJ Zhao, PHYSICAL REVIEW MATERIALS, 5, 103604 (2021). (DOI: 10.1103/PhysRevMaterials.5.103604) abstract

Data-driven simulation and characterisation of gold nanoparticle melting, C Zeni and K Rossi and T Pavloudis and J Kioseoglou and S de Gironcoli and RE Palmer and F Baletto, NATURE COMMUNICATIONS, 12, 6056 (2021). (DOI: 10.1038/s41467-021-26199-7) abstract

Atomistic simulations of Ag-Cu-Sn alloys based on a new modified embedded-atom method interatomic potential, WS Ko and JS Lee and DH Kim, JOURNAL OF MATERIALS RESEARCH (2021). (DOI: 10.1557/s43578-021-00395-z) abstract

Molecular dynamics of ionic polymer-metal composites, A Truszkowska and M Porfiri, PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 379, 20200408 (2021). (DOI: 10.1098/rsta.2020.0408) abstract

Microscale modelling of dielectrophoresis assembly processes, A Tiribocchi and A Montessori and M Lauricella and F Bonaccorso and KA Brown and S Succi, PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 379, 20200407 (2021). (DOI: 10.1098/rsta.2020.0407) abstract

Molecular dynamics lattice gas equilibrium distribution function for Lennard-Jones particles, A Pachalieva and AJ Wagner, PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 379, 20200404 (2021). (DOI: 10.1098/rsta.2020.0404) abstract

Experimental Evidence of Long-Lived Electric Fields of Ionic Liquid Bilayers, M Belotti and X Lyu and LK Xu and P Halat and N Darwish and DS Silvester and C Goh and EI Izgorodina and ML Coote and S Ciampi, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 143, 17431-17440 (2021). (DOI: 10.1021/jacs.1c06385) abstract

The effect of inorganic salt on the mechanical properties of montmorillonite and its mechanism: A molecular dynamics study, ZF Han and Y Cui and Q Meng and MC He and XH Yan, CHEMICAL PHYSICS LETTERS, 781, 138982 (2021). (DOI: 10.1016/j.cplett.2021.138982) abstract

Understanding the Effect of Heterogeneous Particle Functionalization on Graft-Matrix Wetting and Structure in Polymer Nanocomposites Containing Grafted Nanoparticles Using Multiscale Modeling and Simulation, U Kapoor and A Kulshreshtha and SC Brown and A Jayaraman, ACS APPLIED POLYMER MATERIALS, 3, 5642-5655 (2021). (DOI: 10.1021/acsapm.1c00953) abstract

1012 Twin interface structure and energetics in HCP materials, G Gengor and ASK Mohammed and H Sehitoglu, ACTA MATERIALIA, 219, 117256 (2021). (DOI: 10.1016/j.actamat.2021.117256) abstract

Graphitization of low-density amorphous carbon for electrocatalysis electrodes from ReaxFF reactive dynamics, MD Hossain and Q Zhang and C Tao and WA Goddard and ZT Luo, CARBON, 183, 940-947 (2021). (DOI: 10.1016/j.carbon.2021.07.080) abstract

Fatigue resistance of atomically thin graphene oxide, F Najafi and GR Wang and T Cui and A Anand and S Mukherjee and T Filleter and M Sain and CV Singh, CARBON, 183, 780-788 (2021). (DOI: 10.1016/j.carbon.2021.07.062) abstract

Virtual voids method to generate low-density microporous carbon structures using quenched molecular dynamics simulation, ZF Luo and SA Burrows and XL Fan and SK Smoukov and ES Boek, CARBON, 183, 438-448 (2021). (DOI: 10.1016/j.carbon.2021.07.005) abstract

Effect of structural transitions of n-hexadecane in nanoscale confinement on atomic friction, BS Baboukani and ND Watuthanthrige and ZJ Ye and PC Nalam, CARBON, 183, 428-437 (2021). (DOI: 10.1016/j.carbon.2021.07.035) abstract

Superior lubrication and electrical stability of graphene as highly effective solid lubricant at sliding electrical contact interface, HJ Lang and YM Xu and PZ Zhu and YT Peng and K Zou and K Yu and Y Huang, CARBON, 183, 53-61 (2021). (DOI: 10.1016/j.carbon.2021.07.016) abstract

Efficient Gaussian process regression for prediction of molecular crystals harmonic free energies, M Krynski and M Rossi, NPJ COMPUTATIONAL MATERIALS, 7, 169 (2021). (DOI: 10.1038/s41524-021-00638-x) abstract

High-dimensional neural network potentials for magnetic systems using spin-dependent atom-centered symmetry functions, M Eckhoff and J Behler, NPJ COMPUTATIONAL MATERIALS, 7, 170 (2021). (DOI: 10.1038/s41524-021-00636-z) abstract

Quantifying Anionic Diffusion in 2D Halide Perovskite Lateral Heterostructures, SC Zhang and ZY Lin and EZ Shi and BP Finkenauer and Y Gao and AJ Pistone and K Ma and BM Savoie and LT Dou, ADVANCED MATERIALS, 33, 2105183 (2021). (DOI: 10.1002/adma.202105183) abstract

Defect accumulation and evolution in refractory multi-principal element alloys, SJ Zhao and YX Xiong and SH Ma and J Zhang and BA Xu and JJ Kai, ACTA MATERIALIA, 219, 117233 (2021). (DOI: 10.1016/j.actamat.2021.117233) abstract

Layering misalignment and negative temperature dependence of interfacial free energy of B2-liquid interfaces in a glass forming system, L Wang and JJ Hoyt, ACTA MATERIALIA, 219, 117259 (2021). (DOI: 10.1016/j.actamat.2021.117259) abstract

Molecular insights into the separation mechanism of imidazole-based ionic liquid supported membranes, T Wan and LX Zhou and K Gong and KY Zhang and J Zhang and X Wang and YG Yan, JOURNAL OF MOLECULAR LIQUIDS, 340, 117173 (2021). (DOI: 10.1016/j.molliq.2021.117173) abstract

The Molecular dynamics study of atomic Management and thermal behavior of Al-Water Nanofluid: A two phase unsteady simulation, YH Shi and S Allahyari and SM Sajadi and MA Alazwari and P Firouzi and NH Abu-Hamdeh and F Ghaemi and D Baleanu and A Karimipour, JOURNAL OF MOLECULAR LIQUIDS, 340, 117286 (2021). (DOI: 10.1016/j.molliq.2021.117286) abstract

Local molecular environment drives speciation and reactivity of ion complexes in concentrated salt solution, N Rampal and HW Wang and D Biriukov and AB Brady and JC Neuefeind and M Predota and AG Stack, JOURNAL OF MOLECULAR LIQUIDS, 340, 116898 (2021). (DOI: 10.1016/j.molliq.2021.116898) abstract

Growth and self-jumping of single condensed droplet on nanostructured surfaces: A molecular dynamics simulation, JH Pu and SK Wang and J Sun and W Wang and HS Wang, JOURNAL OF MOLECULAR LIQUIDS, 340, 116902 (2021). (DOI: 10.1016/j.molliq.2021.116902) abstract

Structure and dynamics of aromatic and alkyl substituted Imidazolium- based ionic liquids, VH Paschoal and MCC Ribeiro, JOURNAL OF MOLECULAR LIQUIDS, 340, 117285 (2021). (DOI: 10.1016/j.molliq.2021.117285) abstract

A study of convective heat transfer by using the hybrid MD-FVM method, Y Liu and LG Liu and WJ Zhou and JJ Wei, JOURNAL OF MOLECULAR LIQUIDS, 340, 117178 (2021). (DOI: 10.1016/j.molliq.2021.117178) abstract

Molecular-level evaluation of ionic transport under external electric fields in biological dielectric liquids, LY Dan and K Zhang and ZY Huang and FP Wang and Q Wang and J Li, JOURNAL OF MOLECULAR LIQUIDS, 340, 116883 (2021). (DOI: 10.1016/j.molliq.2021.116883) abstract

Surface NH2-functionalized by C doping of boron nitride nanotube to improve the thermal conductivity of epoxy composites, S Zhang and WJ Chen and YS Zhao and KR Yang and B Du and LJ Ding and W Yang and SZ Wu, COMPOSITES PART B-ENGINEERING, 223, 109106 (2021). (DOI: 10.1016/j.compositesb.2021.109106) abstract

A molecular dynamics based cohesive zone model for interface failure under monotonic tension of 3D four direction SiCf/SiC composites, RQ Wang and JB Han and JX Mao and DY Hu and X Liu and XJ Guo, COMPOSITE STRUCTURES, 274, 114397 (2021). (DOI: 10.1016/j.compstruct.2021.114397) abstract

Atomic perspectives revealing the evolution behavior of aluminum nanoparticles in energetic materials, Y Zhao and Z Mei and FQ Zhao and SY Xu and XH Ju, APPLIED SURFACE SCIENCE, 563, 150296 (2021). (DOI: 10.1016/j.apsusc.2021.150296) abstract

Molecular dynamics simulation of the interface properties of continuous carbon fiber/polyimide composites, YS Yan and JB Xu and HJ Zhu and YX Xu and M Wang and BY Wang and C Yang, APPLIED SURFACE SCIENCE, 563, 150370 (2021). (DOI: 10.1016/j.apsusc.2021.150370) abstract

Effect of Al doping on the early-stage oxidation of Ni-Al alloys: A ReaxFF molecular dynamics study, L Chen and HB Luo and ZC Li and AX Sha, APPLIED SURFACE SCIENCE, 563, 150097 (2021). (DOI: 10.1016/j.apsusc.2021.150097) abstract

Al addition on the short and medium range order of CuZrAl metallic glasses, CY Han and WY Yang and YK Lan and MH Sun, PHYSICA B-CONDENSED MATTER, 619, 413237 (2021). (DOI: 10.1016/j.physb.2021.413237) abstract

A physics-informed and hierarchically regularized data-driven model for predicting fluid flow through porous media, K Wang and Y Chen and M Mehana and N Lubbers and KC Bennett and QJ Kang and HS Viswanathan and TC Germann, JOURNAL OF COMPUTATIONAL PHYSICS, 443, 110526 (2021). (DOI: 10.1016/ abstract

Thermal conductivity and phase change characteristics of hierarchical porous diamond/erythritol composite phase change materials, XX Yan and YH Feng and L Qiu and XN Zhang, ENERGY, 233, 121158 (2021). (DOI: 10.1016/ abstract

Structures and diffusion motions of K and Ca in biomass ash slags from molecular dynamics simulations, C Ma and N Skoglund and M Carlborg and M Brostrom, FUEL, 302, 121072 (2021). (DOI: 10.1016/j.fuel.2021.121072) abstract

Molecular-level understanding of gibbsite particle aggregation in water, TA Ho and LJ Criscenti, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 600, 310-317 (2021). (DOI: 10.1016/j.jcis.2021.05.016) abstract

Nanoindentation of single-crystal and polycrystalline yttria-stabilized zirconia: A comparative study by experiments and molecular dynamics simulations, JL Zhou and ZJ Jiao and J Zhang and Z Zhong, JOURNAL OF ALLOYS AND COMPOUNDS, 878, 160336 (2021). (DOI: 10.1016/j.jallcom.2021.160336) abstract

Molecular dynamics study on the shear strain induced martensite-like transformation between rutile and alpha-PbO2 phase of titanium dioxide, Y Liu and WX Wang and ZY Jiang and ZY Zhang, JOURNAL OF ALLOYS AND COMPOUNDS, 878, 160452 (2021). (DOI: 10.1016/j.jallcom.2021.160452) abstract

Head-on Collision of Two Nanodroplets on a Solid Surface: A Molecular Dynamics Simulation Study, P Mao and S Gao and W Liu and ZC Liu, LANGMUIR, 37, 12346-12355 (2021). (DOI: 10.1021/acs.langmuir.1c01849) abstract

Influence of Onion-like Carbonaceous Particles on the Aggregation Process of Hydrocarbons, XQ Zhou and ZS Meng and S Picaud and M Devel and J Carrete and GKH Madsen and YL Zhou and Z Wang, ACS OMEGA, 6, 27898-27904 (2021). (DOI: 10.1021/acsomega.1c03571) abstract

Application advances of deep learning methods for de novo drug design and molecular dynamics simulation, QF Bai and S Liu and YN Tian and TY Xu and AJ Banegas-Luna and H Perez-Sanchez and JZ Huang and HX Liu and XJ Yao, WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, e1581 (2021). (DOI: 10.1002/wcms.1581) abstract

Systematic coarse-graining of epoxy resins with machine learning- informed energy renormalization, A Giuntoli and NK Hansoge and A van Beek and ZX Meng and W Chen and S Keten, NPJ COMPUTATIONAL MATERIALS, 7, 168 (2021). (DOI: 10.1038/s41524-021-00634-1) abstract

Domain Formation in Charged Polymer Vesicles, K Chakraborty and P Khatua and W Shinoda and SM Loverde, MACROMOLECULES, 54, 9258-9267 (2021). (DOI: 10.1021/acs.macromol.1c00762) abstract

Adsorption of Epoxy Oligomers on Iron Oxide Surfaces: The Importance of Surface Treatment and the Role of Entropy, CR Wand and S Gibbon and FR Siperstein, LANGMUIR, 37, 12409-12418 (2021). (DOI: 10.1021/acs.langmuir.1c02015) abstract

Determining Sequence-Dependent DNA Oligonucleotide Hybridization and Dehybridization Mechanisms Using Coarse-Grained Molecular Simulation, Markov State Models, and Infrared Spectroscopy, MS Jones and B Ashwood and A Tokmakoff and AL Ferguson, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 143, 17395-17411 (2021). (DOI: 10.1021/jacs.1c05219) abstract

Kinetic Selectivity of SF6 during Formation and Dissociation of SF6 + N-2 Hydrates and Its Significance in Hydrate-Based Greenhouse Gas Separation, G Ko and W Go and Y Seo, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 9, 14152-14160 (2021). (DOI: 10.1021/acssuschemeng.1c04376) abstract

Breakdown of Universal Scaling for Nanometer-Sized Bubbles in Graphene, R Villarreal and PC Lin and F Faraji and N Hassani and H Bana and Z Zarkua and MN Nair and HC Tsai and M Auge and F Junge and HC Hofsaess and S De Gendt and S De Feyter and S Brems and EH Ahlgren and EC Neyts and L Covaci and FM Peeters and M Neek-Amal and LMC Pereira, NANO LETTERS, 21, 8103-8110 (2021). (DOI: 10.1021/acs.nanolett.1c02470) abstract

Finite size effect on the existence of the liquid-vapour spinodal curve, E Diaz-Herrera and E Ceron-Garcia and AB Gutierrez and GA Chapela, MOLECULAR PHYSICS (2021). (DOI: 10.1080/00268976.2021.1989071) abstract

Reproducibility of atomistic friction computer experiments: a molecular dynamics simulation study, S Stephan and M Dyga and IA Alhafez and J Lenhard and HM Urbassek and H Hasse, MOLECULAR SIMULATION, 47, 1509-1521 (2021). (DOI: 10.1080/08927022.2021.1987430) abstract

Microscopic interactions and emerging elasticity in model soft particulate gels, M Bantawa and WA Fontaine-Seiler and PD Olmsted and E Del Gado, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 414001 (2021). (DOI: 10.1088/1361-648X/ac14f6) abstract

Selective Fluoride Transport in Subnanometer TiO2 Pores, XC Zhou and M Heiranian and MQ Yang and R Epsztein and K Gong and CE White and S Hu and JH Kim and M Elimelech, ACS NANO, 15, 16828-16838 (2021). (DOI: 10.1021/acsnano.1c07210) abstract

Heterogeneous Dynamics of Polymer Melts Exerted by Chain Loops Anchored on the Substrate: Insights from Molecular Dynamics Simulation, K Gao and HH Zhao and YC Wang and HX Wan and ZY Zhang and ZD Chen and GY Hou and J Liu and LQ Zhang, LANGMUIR, 37, 12290-12303 (2021). (DOI: 10.1021/acs.langmuir.1c01678) abstract

Mitigating amorphization in superhard boron carbide by microalloying- induced stacking fault formation, Q An, PHYSICAL REVIEW MATERIALS, 5, 103602 (2021). (DOI: 10.1103/PhysRevMaterials.5.103602) abstract

Equilibrium properties of warm dense deuterium calculated by the wave packet molecular dynamics and density functional theory method, Y Lavrinenko and PR Levashov and DV Minakov and IV Morozov and IA Valuev, PHYSICAL REVIEW E, 104, 045304 (2021). (DOI: 10.1103/PhysRevE.104.045304) abstract

An automatized workflow from molecular dynamic simulation to quantum chemical methods to identify elementary reactions and compute reaction constants, G Schmitz and O Yonder and B Schnieder and R Schmid and C Hattig, JOURNAL OF COMPUTATIONAL CHEMISTRY, 42, 2264-2282 (2021). (DOI: 10.1002/jcc.26757) abstract

Generating Shear Flows without Moving Parts by Thermo-osmosis in Heterogeneous Nanochannels, X Wang and MC Liu and DW Jing and O Prezhdo, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12, 10099-10105 (2021). (DOI: 10.1021/acs.jpclett.1c02795) abstract

Atomistic simulation of volumetric properties of epoxy networks: effect of monomer length, KS Khare and CF Abrams, SOFT MATTER, 17, 9957-9966 (2021). (DOI: 10.1039/d1sm01128f) abstract

Time-resolved optical probing of the non-equilibrium supercritical state in molecular media under ns laser-plasma impact, E Mareev and N Minaev and E Epifanov and I Tsymbalov and A Sviridov and V Gordienko, OPTICS EXPRESS, 29, 33592-33601 (2021). (DOI: 10.1364/OE.441690) abstract

Automated free-energy calculation from atomistic simulations, S Menon and Y Lysogorskiy and J Rogal and R Drautz, PHYSICAL REVIEW MATERIALS, 5, 103801 (2021). (DOI: 10.1103/PhysRevMaterials.5.103801) abstract

Quasi-Isotropically Thermal Conductive, Highly Transparent, Insulating and Super-Flexible Polymer Films Achieved by Cross Linked 2D Hexagonal Boron Nitride Nanosheets, LL An and R Gu and B Zhong and JL Wang and JY Zhang and YL Yu, SMALL, 17, 2101409 (2021). (DOI: 10.1002/smll.202101409) abstract

Rippling Ferroic Phase Transition and Domain Switching In 2D Materials, Y Yang and HX Zong and J Sun and XD Ding, ADVANCED MATERIALS, 33, 2103469 (2021). (DOI: 10.1002/adma.202103469) abstract

Enhanced Hall-Petch strengthening in graphene/Cu nanocomposites, S Zhang and F Wang and P Huang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 87, 176-183 (2021). (DOI: 10.1016/j.jmst.2021.02.013) abstract

Modulating the thermal conductivity of crystalline nylon by tuning hydrogen bonds through structure poling, SC Deng and DK Ma and GZ Zhang and N Yang, JOURNAL OF MATERIALS CHEMISTRY A, 9, 24472-24479 (2021). (DOI: 10.1039/d1ta05519d) abstract

The effect of interface angle on the thermal conductivity of Si/Ge superlattices, YG Liu and GL Ren and A Chernatynskiy and XF Zhao, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 23225-23232 (2021). (DOI: 10.1039/d1cp03544d) abstract

A particle-continuum coupling method for multiscale simulations of viscoelastic-viscoplastic amorphous glassy polymers, WY Zhao and P Steinmann and S Pfaller, INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING, 122, 7431-7451 (2021). (DOI: 10.1002/nme.6836) abstract

Effect of graphitic anode surface functionalization on the structure and dynamics of electrolytes at the interface, S Rustam and NN Intan and J Pfaendtner, JOURNAL OF CHEMICAL PHYSICS, 155, 134702 (2021). (DOI: 10.1063/5.0066268) abstract

Effects of salinity and shear stress on clay deformation: A molecular dynamics study, H Dashtian and S Bakhshian, JOURNAL OF CHEMICAL PHYSICS, 155, 134304 (2021). (DOI: 10.1063/5.0062919) abstract

Ground-state energy of quasi-free positrons in non-polar fluids, E Cheng and D Cocks and RP McEachran, JOURNAL OF CHEMICAL PHYSICS, 155, 134103 (2021). (DOI: 10.1063/5.0063440) abstract

Untangling the physics of water transport in boron nitride nanotubes, S Mistry and R Pillai and D Mattia and MK Borg, NANOSCALE, 13, 18096-18102 (2021). (DOI: 10.1039/d1nr04794a) abstract

Influence of Ionic Interaction Strength on Glass Formation of an Ion- Containing Polymer Melt, ZY Yang and XL Xu and WS Xu, MACROMOLECULES, 54, 9587-9601 (2021). (DOI: 10.1021/acs.macromol.1c01719) abstract

Charge-Driven Self-Assembly of Polyelectrolyte-Grafted Nanoparticles in Solutions, RP Pothukuchi and VK Prajapat and M Radhakrishna, LANGMUIR, 37, 12007-12015 (2021). (DOI: 10.1021/acs.langmuir.1c01571) abstract

Molecular simulations of interfacial systems: challenges, applications and future perspectives, M Lbadaoui-Darvas and G Garberoglio and KS Karadima and MNDS Cordeiro and A Nenes and S Takahama, MOLECULAR SIMULATION (2021). (DOI: 10.1080/08927022.2021.1980215) abstract

Comparative Study of Carbon Force Fields for the Simulation of Carbon Onions, A Aghajamali and A Karton, AUSTRALIAN JOURNAL OF CHEMISTRY, 74, 709-714 (2021). (DOI: 10.1071/CH21172) abstract

Stiffness of Fluid and Gel Phase Lipid Nanovesicles: Weighting the Contributions of Membrane Bending Modulus and Luminal Pressurization, A Ridolfi and L Caselli and M Baldoni and C Montis and F Mercuri and D Berti and F Valle and M Brucale, LANGMUIR, 37, 12027-12037 (2021). (DOI: 10.1021/acs.langmuir.1c01660) abstract

Strongly Anisotropic Thermomechanical Response to Shock Wave Loading in Oriented Samples of the Triclinic Molecular Crystal 1,3,5-Triamino-2,4,6-trinitrobenzene, P Zhao and MP Kroonblawd and N Mathew and T Sewell, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 22747-22765 (2021). (DOI: 10.1021/acs.jpcc.1c05139) abstract

Elucidating the Mechanism of Nitrogen Doping in Graphene Oxide: Structural Evolution of Dopants and the Role of Oxygen, S Bawari and MN Nair and J Mondal and TN Narayanan, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 22547-22553 (2021). (DOI: 10.1021/acs.jpcc.1c06270) abstract

Deciphering the molecular mechanism of water boiling at heterogeneous interfaces, K Karalis and D Zahn and NI Prasianakis and B Niceno and SV Churakov, SCIENTIFIC REPORTS, 11, 19858 (2021). (DOI: 10.1038/s41598-021-99229-5) abstract

Frank-van der Merwe growth in bilayer graphene, HZ Wang and ZP Yao and GS Jung and QC Song and M Hempel and T Palacios and G Chen and MJ Buehler and A Aspuru-Guzik and J Kong, MATTER, 4, 3339-3353 (2021). (DOI: 10.1016/j.matt.2021.08.017) abstract

Thermo-mechanical properties of different structures of BC2N, AE Senturk, MOLECULAR SIMULATION, 47, 1493-1501 (2021). (DOI: 10.1080/08927022.2021.1986221) abstract

Role of shape on the forces on an intruder moving through a dense granular medium, BK Tripura and S Kumar and KA Reddy and J Talbot, PARTICULATE SCIENCE AND TECHNOLOGY (2021). (DOI: 10.1080/02726351.2021.1983905) abstract

High-temperature phonon transport properties of SnSe from machine- learning interatomic potential, H Liu and X Qian and H Bao and CY Zhao and XK Gu, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 405401 (2021). (DOI: 10.1088/1361-648X/ac13fd) abstract

Interplay of Surface and Interior Modes in Exciton-Phonon Coupling at the Nanoscale, D Jasrasaria and E Rabani, NANO LETTERS, 21, 8741-8748 (2021). (DOI: 10.1021/acs.nanolett.1c02953) abstract

Analysis of mechanical and thermal characterization of hexagonal boron nitride using a molecular dynamics simulation with the new Dreiding force field, Y Oh and H Jung and KJ Bae and Y Kim and J Yu, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES (2021). (DOI: 10.1080/15376494.2021.1989639) abstract

Salt-Water System under Diamond Confinement, K Suraj and A Goswami and JK Singh, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 22283-22294 (2021). (DOI: 10.1021/acs.jpcc.1c06410) abstract

Computational design of double-layer cathode coatings in all-solid- state batteries, CH Wang and K Aoyagi and T Mueller, JOURNAL OF MATERIALS CHEMISTRY A, 9, 23206-23213 (2021). (DOI: 10.1039/d1ta04987a) abstract

Nonlinear ion mobility at high electric field strengths in the perovskites SrTiO3 and CH3NH3PbI3, D Kemp and RA De Souza, PHYSICAL REVIEW MATERIALS, 5, 105401 (2021). (DOI: 10.1103/PhysRevMaterials.5.105401) abstract

A dual polymer composite of poly(3-hexylthiophene) and poly(3,4-ethylenedioxythiophene) hybrid surface heterojunction with g-C3N4 for enhanced photocatalytic hydrogen evolution, HL Bao and XD Chen and R Yuan and C Zhang and SA Xu, RSC ADVANCES, 11, 32671-32679 (2021). (DOI: 10.1039/d1ra05527e) abstract

Nanoindentation of single crystalline Mo: Atomistic defect nucleation and thermomechanical stability, FJ Dominguez-Gutierrez and S Papanikolaou and A Esfandiarpour and P Sobkowicz and M Alava, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 826, 141912 (2021). (DOI: 10.1016/j.msea.2021.141912) abstract

Atomistic insights into heterogeneous reaction of hydrogen peroxide on alumina particles: Combining DFT calculation and ReaxFF molecular dynamics simulations, SD Yuan and H Zhang and YX Wang and Y Ma and SL Yuan, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 626, 127064 (2021). (DOI: 10.1016/j.colsurfa.2021.127064) abstract

Simulation and analysis of slip flow of water at hydrophobic silica surfaces of nanometer slit pores, JQ Jin and P Asai and XM Wang and JD Miller and M Deo, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 626, 127032 (2021). (DOI: 10.1016/j.colsurfa.2021.127032) abstract

Structural stability, shape memory and mechanical properties of Fe/Ni core/shell nanorods, D Mejia-Burgos and SA Berrios and J Mazo-Zuluaga and J Mejia-Lopez, JOURNAL OF ALLOYS AND COMPOUNDS, 877, 160206 (2021). (DOI: 10.1016/j.jallcom.2021.160206) abstract

Understanding Grain Boundary Electrical Resistivity in Cu: The Effect of Boundary Structure, H Bishara and S Lee and T Brink and M Ghidelli and G Dehm, ACS NANO, 15, 16607-16615 (2021). (DOI: 10.1021/acsnano.1c06367) abstract

Influence of Surface Defects on the Thermal Conductivity of Hexagonal Boron Nitride/Poly(dimethylsiloxane) Nanocomposites: A Molecular Dynamics Simulation, WF Zhang and HX Li and HY Jiang and HY Wu and YL Lu and XY Zhao and L Liu and YY Gao and LQ Zhang, LANGMUIR, 37, 12038-12048 (2021). (DOI: 10.1021/acs.langmuir.1c01697) abstract

Effects of shear flow on the structure and dynamics of ionic liquids in a metallic nanoconfinement, S Ntim and M Sulpizi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 24357-24364 (2021). (DOI: 10.1039/d1cp01055g) abstract

Modulating Water Slip Using Atomic-Scale Defects: Friction on Realistic Hexagonal Boron Nitride Surfaces, A Seal and AG Rajan, NANO LETTERS, 21, 8008-8016 (2021). (DOI: 10.1021/acs.nanolett.1c02208) abstract

Chain conformations and phase separation in polymer solutions with varying solvent quality, YS Huang and SF Cheng, JOURNAL OF POLYMER SCIENCE, 59, 2819-2831 (2021). (DOI: 10.1002/pol.20210526) abstract

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Atomistic calculations of thermal conductivity in films made from graphene sheets for electron emitter applications, SN Sami and R Islam and RP Joshi, AIP ADVANCES, 11, 105310 (2021). (DOI: 10.1063/5.0062044) abstract

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United-Atom Molecular Dynamics Study of the Mechanical and Thermomechanical Properties of an Industrial Epoxy, R Maicas and I Yungerman and YB Weber and S Srebnik, POLYMERS, 13, 3443 (2021). (DOI: 10.3390/polym13193443) abstract

A closed-host bi-layer dense/porous solid electrolyte interphase for enhanced lithium-metal anode stability, CM Efaw and BY Lu and YX Lin and GM Pawar and PR Chinnam and MF Hurley and EJ Dufek and YS Meng and B Li, MATERIALS TODAY, 49, 48-58 (2021). (DOI: 10.1016/j.mattod.2021.04.018) abstract

Soft-Landing Dynamic Analysis of a Manned Lunar Lander Em-Ploying Energy Absorption Materials of Carbon Nanotube Buckypaper, Q Yuan and H Chen and H Nie and G Zheng and C Wang and LK Hao, MATERIALS, 14, 6202 (2021). (DOI: 10.3390/ma14206202) abstract

Molecular Dynamics Simulation of Homogeneous Nucleation and Growth of Supercooled Al Liquid, T Zhou and ZP Bao, NANO, 16, 2150132 (2021). (DOI: 10.1142/S1793292021501320) abstract

Anatase TiO2 nanotubes as Li-ion battery anodes: A molecular dynamics study of Li-ion adsorption on anatase nanotubes, I Zeydabadi-Nejad and N Zolfaghari and MM Mashhadi and M Baghani and M Baniassadi, SUSTAINABLE ENERGY TECHNOLOGIES AND ASSESSMENTS, 47, 101438 (2021). (DOI: 10.1016/j.seta.2021.101438) abstract

Investigation of the effects of surface wettability and surface roughness on nanoscale boiling process using molecular dynamics simulation, HQ Liu and W Deng and P Ding and JY Zhao, NUCLEAR ENGINEERING AND DESIGN, 382, 111400 (2021). (DOI: 10.1016/j.nucengdes.2021.111400) abstract

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Insights into Nanomechanical Behavior and Molecular Mechanisms in Bombyx Mori Silk Fibroin in Saline Environment Using Molecular Dynamics Analysis, M Patel and DK Dubey and SP Singh, MACROMOLECULAR RESEARCH, 29, 694-712 (2021). (DOI: 10.1007/s13233-021-9084-6) abstract

Molecular Dynamics Study on Water Flow Behaviour inside Planar Nanochannel Using Different Temperature Control Strategies, G Skarbalius and A Dziugys and E Misiulis and R Navakas and P Vilkinis and J Sereika and N Pedisius, ENERGIES, 14, 6843 (2021). (DOI: 10.3390/en14206843) abstract

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Studies on Aggregated Nanoparticles Steering during Deep Brain Membrane Crossing, AK Hoshiar and SD Javan and TA Le and MRH Yazdi and J Yoon, NANOMATERIALS, 11, 2754 (2021). (DOI: 10.3390/nano11102754) abstract

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Grand Canonical Monte Carlo Simulations to Determine the Optimal Interlayer Distance of a Graphene Slit-Shaped Pore for Adsorption of Methane, Hydrogen and their Equimolar Mixture, J Vekeman and D Bahamon and IG Cuesta and N Faginas-Lago and J Sanchez-Marin and AS de Meras and LF Vega, NANOMATERIALS, 11, 2534 (2021). (DOI: 10.3390/nano11102534) abstract

Strain hardening in molecular crystal cyclotetramethylene- tetranitramine (beta-HMX): a theoretical evaluation, M Khan and CR Picu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 075010 (2021). (DOI: 10.1088/1361-651X/ac22ed) abstract

Drug delivery by SiC nanotubes as nanocarriers for anti-cancer drugs: investigation of drug encapsulation and system stability using molecular dynamics simulation, A Faizi and Z Kalantar and SM Hashemianzadeh, MATERIALS RESEARCH EXPRESS, 8, 105012 (2021). (DOI: 10.1088/2053-1591/ac3107) abstract

Construction of an n-Body Potential for Revealing the Atomic Mechanism for Direct Alloying of Immiscible Tungsten and Copper, T Zeng and F Li and Y Huang, MATERIALS, 14, 5988 (2021). (DOI: 10.3390/ma14205988) abstract

Initial Stage Carbonization of gamma-Fe(100) Surface in C2H2 under High Temperature: A Molecular Dynamic Simulation, Y Sun and L Wang and H Wang and ZQ He and LH Yang and XF Chen, MATERIALS, 14, 5957 (2021). (DOI: 10.3390/ma14205957) abstract

Spallation Characteristics of Single Crystal Aluminum with Copper Nanoparticles Based on Atomistic Simulations, DD Jiang and PY Chen and P Wang and AM He, NANOMATERIALS, 11, 2603 (2021). (DOI: 10.3390/nano11102603) abstract

Mechanical Properties and Deformation Mechanisms of Graphene Foams with Bi-Modal Sheet Thickness by Coarse-Grained Molecular Dynamics Simulations, SG Liu and MD Lyu and C Wang, MATERIALS, 14, 5622 (2021). (DOI: 10.3390/ma14195622) abstract

Pressure-tailored lithium deposition and dissolution in lithium metal batteries, CC Fang and BY Lu and G Pawar and MH Zhang and DY Cheng and SR Chen and M Ceja and JM Doux and H Musrock and M Cai and B Liaw and YS Meng, NATURE ENERGY, 6, 987-994 (2021). (DOI: 10.1038/s41560-021-00917-3) abstract

Shape Analysis of Energy Polydisperse Polymers, TV Singh and LS Shagolsem, MACROMOLECULAR SYMPOSIA, 399, 2100002 (2021). (DOI: 10.1002/masy.202100002) abstract

Static and Dynamics of Concentrated Colloidal System Close to the Freezing Transition: Effect of Varying Particle Softness, J Samukcham and LS Shagolsem, MACROMOLECULAR SYMPOSIA, 399, 2100038 (2021). (DOI: 10.1002/masy.202100038) abstract

Molecular Dynamics Simulations of 2d Size-Polydisperse Fluid Close to the Freezing Transition, J Pame and LS Shagolsem, MACROMOLECULAR SYMPOSIA, 399, 2100037 (2021). (DOI: 10.1002/masy.202100037) abstract

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Semi-Rigid (Aminomethyl) Piperidine-Based Pentadentate Ligands for Mn(II) Complexation, J Martinelli and E Callegari and Z Baranyai and A Fraccarollo and M Cossi and L Tei, MOLECULES, 26, 5993 (2021). (DOI: 10.3390/molecules26195993) abstract

Segregation competition and complexion coexistence within a polycrystalline grain boundary network, P Garg and ZL Pan and V Turlo and TJ Rupert, ACTA MATERIALIA, 218, 117213 (2021). (DOI: 10.1016/j.actamat.2021.117213) abstract

Anomalous Impact of Surface Wettability on Leidenfrost Effect at Nanoscale, Y Wang and XX Yu and X Wan and N Yang and CC Deng, CHINESE PHYSICS LETTERS, 38, 094401 (2021). (DOI: 10.1088/0256-307X/38/9/094401) abstract

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Molecular dynamics study of phase transformations in NiTi shape memory alloy embedded with precipitates, JY Chen and DH Huo and HK Yeddu, MATERIALS RESEARCH EXPRESS, 8, 106508 (2021). (DOI: 10.1088/2053-1591/ac2b57) abstract

Complex small-world regulatory networks emerge from the 3D organisation of the human genome, CA Brackley and N Gilbert and D Michieletto and A Papantonis and MCF Pereira and PR Cook and D Marenduzzo, NATURE COMMUNICATIONS, 12, 5756 (2021). (DOI: 10.1038/s41467-021-25875-y) abstract

Microstructure and catalytic properties of Fe3O4/BN, Fe3O4(Pt)/BN, and FePt/BN heterogeneous nanomaterials in CO2 hydrogenation reaction: Experimental and theoretical insights, AS Konopatsky and KL Firestein and ND Evdokimenko and AL Kustov and VS Baidyshev and IV Chepkasov and ZI Popov and AT Matveev and IV Shetinin and DV Leybo and IN Volkov and AM Kovalskii and D Golberg and DV Shtansky, JOURNAL OF CATALYSIS, 402, 130-142 (2021). (DOI: 10.1016/j.jcat.2021.08.026) abstract

Imaging the short-lived hydroxyl-hydronium pair in ionized liquid water, MF Lin and N Singh and S Liang and M Mo and JPF Nunes and K Ledbetter and J Yang and M Kozina and S Weathersby and X Shen and AA Cordones and TJA Wolf and CD Pemmaraju and M Ihme and XJ Wang, SCIENCE, 374, 92-+ (2021). (DOI: 10.1126/science.abg3091) abstract

Molecular dynamics study on the reinforcing effect of incorporation of graphene/carbon nanotubes on the mechanical properties of swelling rubber, B Yang and SJ Wang and ZB Song and LF Liu and HL Li and YL Li, POLYMER TESTING, 102, 107337 (2021). (DOI: 10.1016/j.polymertesting.2021.107337) abstract

Structure and shock properties of amorphous silica predicted by a metal-organic framework force field, H Wang and JL Zhao and B Wang and HJ Qi and JD Shao, OPTICAL MATERIALS EXPRESS, 11, 3433-3444 (2021). (DOI: 10.1364/OME.434145) abstract

A new approach to thermal responsivity and hydrodynamics of poly(N-isopropylacrylamide) in aqueous solution: all-atom and mesoscopic simulations, S Rasouli and MR Moghbeli and SM Hashemianzadeh, MATERIALS RESEARCH EXPRESS, 8, 105301 (2021). (DOI: 10.1088/2053-1591/ac29f8) abstract

Computing grain boundary diagrams of thermodynamic and mechanical properties, CZ Hu and YW Li and ZY Yu and J Luo, NPJ COMPUTATIONAL MATERIALS, 7, 159 (2021). (DOI: 10.1038/s41524-021-00625-2) abstract

Transition-metal alloy electrocatalysts with active sites modulated by metal-carbide heterophases for efficient oxygen evolution, M Wang and YQ Wang and SS Mao and SH Shen, NANO ENERGY, 88, 106216 (2021). (DOI: 10.1016/j.nanoen.2021.106216) abstract

Water adsorption behaviour on (001) pyrophyllite surface from ab initio Density Functional Theory simulations, G Ulian and D Moro and G Valdre, APPLIED CLAY SCIENCE, 212, 106221 (2021). (DOI: 10.1016/j.clay.2021.106221) abstract

Anomalous interfacial dynamics of single proton charges in binary aqueous solutions, J Comtet and A Rayabharam and E Glushkov and M Zhang and A Avsar and K Watanabe and T Taniguchi and NR Aluru and A Radenovic, SCIENCE ADVANCES, 7, eabg8568 (2021). (DOI: 10.1126/sciadv.abg8568) abstract

Evaluation of the thermal conductivity coefficient of the strained concentric multi-walled carbon and boron-nitride nanotubes: A molecular dynamics investigation, H Ghaderi and A Ghasemi and S Rouhi and E Mahdavi, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 134, 114830 (2021). (DOI: 10.1016/j.physe.2021.114830) abstract

Long-term behavior of vacancy defects in Pu-Ga alloy: Effects of temperature and Ga concentration, L Xu and LF Wang and X Chen and XY Gao and HH Shang and HF Liu and HF Song, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1204, 113338 (2021). (DOI: 10.1016/j.comptc.2021.113338) abstract

Regulating lithium deposition via electropolymerization of acrylonitrile in rechargeable lithium metal batteries, J Zhang and MS Zhou and JY Shi and YF Zhao and XY Wen and CC Su and JZ Wu and JC Guo, NANO ENERGY, 88, 106298 (2021). (DOI: 10.1016/j.nanoen.2021.106298) abstract

Mechanical evaluation of bidirectional surface deformation in contact between nanometer-sized carbon particle and copper substrate: A molecular dynamics approach, B Goh and J Choi, SURFACES AND INTERFACES, 26, 101388 (2021). (DOI: 10.1016/j.surfin.2021.101388) abstract

High temperature oxidation of monolayer MoS2 and its effect on mechanical properties: A ReaxFF molecular dynamics study, MH Rahman and EH Chowdhury and S Hong, SURFACES AND INTERFACES, 26, 101371 (2021). (DOI: 10.1016/j.surfin.2021.101371) abstract

Interface migration in aluminum bicrystals via premelting, MU Dad and A Perveen and HT Liang and Y Yang, SURFACES AND INTERFACES, 26, 101344 (2021). (DOI: 10.1016/j.surfin.2021.101344) abstract

Electronic energy loss assessment in theoretical modeling of primary radiation damage in tungsten, F Cheng and QR Zheng and YG Li and CG Zhang and Z Zeng, INTERNATIONAL JOURNAL OF MODERN PHYSICS C, 32, 2150134 (2021). (DOI: 10.1142/S0129183121501345) abstract

Compressive properties and behavior of copper nanowires wrapped by carbon nanotube, B Fu and ZH Zhang and LR Li and XM Qin and X Ye, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 127, 787 (2021). (DOI: 10.1007/s00339-021-04935-6) abstract

Highest resolution chemical imaging based on secondary ion mass spectrometry performed on the helium ion microscope, JN Audinot and P Philipp and O De Castro and A Biesemeier and QH Hoang and T Wirtz, REPORTS ON PROGRESS IN PHYSICS, 84, 105901 (2021). (DOI: 10.1088/1361-6633/ac1e32) abstract

Performance prediction of nanoscale thermal cloak by molecular dynamics, J Zhang and HC Zhang and HM Wang and CZ Xu and Q Wang, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 127, 790 (2021). (DOI: 10.1007/s00339-021-04942-7) abstract

Local structure elucidation and properties prediction on KCl-CaCl2 molten salt: A deep potential molecular dynamics study, M Bu and WS Liang and GM Lu and JG Yu, SOLAR ENERGY MATERIALS AND SOLAR CELLS, 232, 111346 (2021). (DOI: 10.1016/j.solmat.2021.111346) abstract

Molecular dynamics modeling and simulation of silicon dioxide-low salinity water nanofluid for enhanced oil recovery, AF Firooz and A Hashemi and G Zargar and Y Tamsilian, JOURNAL OF MOLECULAR LIQUIDS, 339, 116834 (2021). (DOI: 10.1016/j.molliq.2021.116834) abstract

Impact of crystalline-amorphous interface on shock response of metallic glass Al90Sm10/crystalline Al nanolaminates, S Mishra and KV Reddy and S Pal, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 127, 774 (2021). (DOI: 10.1007/s00339-021-04929-4) abstract

Pillared-bilayer metal-organic framework membranes for dehydration of isopropanol, YJ Hsieh and CL Zou and JJ Chen and LC Lin and DY Kang, MICROPOROUS AND MESOPOROUS MATERIALS, 326, 111344 (2021). (DOI: 10.1016/j.micromeso.2021.111344) abstract

Temperature and defect effects on the mechanical properties of pentadiamond, HS Qin and GQ Zhang and YY Zhang and L Qin and YL Liu and QX Pei, DIAMOND AND RELATED MATERIALS, 118, 108523 (2021). (DOI: 10.1016/j.diamond.2021.108523) abstract

Graphene-reinforced copper matrix composites: Insights into interfacial mechanical properties of the "bottom-up" hybrid configuration, L Fan and WJ Yao and YM Wang, DIAMOND AND RELATED MATERIALS, 118, 108519 (2021). (DOI: 10.1016/j.diamond.2021.108519) abstract

Computational design of passivants for CdTe grain boundaries, FG Sen and A Mannodi-Kanakkithodi and T Paulauskas and JL Guo and LH Wang and A Rockett and MJ Kim and RF Klie and MKY Chan, SOLAR ENERGY MATERIALS AND SOLAR CELLS, 232, 111279 (2021). (DOI: 10.1016/j.solmat.2021.111279) abstract

Investigation of structural evolution in the Cu-Zr metallic glass at cryogenic temperatures by using molecular dynamics simulations, AA Deshmukh and JG Bhatt and PM Gade and S Pal, JOURNAL OF MOLECULAR MODELING, 27, 286 (2021). (DOI: 10.1007/s00894-021-04886-y) abstract

Spalling modes and mechanisms of shocked nanocrystalline NiTi at different loadings and temperatures, C Lv and GJ Wang and XP Zhang and BQ Luo and N Luo and FC Wu and HA Wu and FL Tan and JH Zhao and CL Liu and CW Sun, MECHANICS OF MATERIALS, 161, 104004 (2021). (DOI: 10.1016/j.mechmat.2021.104004) abstract

Two-phase solid/liquid mixture of water/carbon nanotubes at the equilibration phase of atomic structures: Atomic value effects in a microchannel using the molecular dynamics method, M Naderi and A Karimipour, JOURNAL OF MOLECULAR LIQUIDS, 339, 116820 (2021). (DOI: 10.1016/j.molliq.2021.116820) abstract

A nanoscale study of size scale, strain rate, temperature, and stress state effects on damage and fracture of polyethylene, AL Bowman and S Mun and BD Huddleston and SR Gwaltney and MI Baskes and MF Horstemeyer, MECHANICS OF MATERIALS, 161, 104008 (2021). (DOI: 10.1016/j.mechmat.2021.104008) abstract

Characterization of structure evolution of Ti-O clusters in molten iron, L He and HG Li and MH Liang and W Zhang and K Han and QJ Zhai, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 075006 (2021). (DOI: 10.1088/1361-651X/ac1f86) abstract

Molecular dynamics study on water evaporation/condensation parameters, G Skarbalius and A Dziugys and E Misiulis and R Navakas, MICROFLUIDICS AND NANOFLUIDICS, 25, 81 (2021). (DOI: 10.1007/s10404-021-02482-3) abstract

Molecular dynamics study on the zeta potential and shear plane of montmorillonite in NaCl solutions, HF Pei and SQ Zhang, APPLIED CLAY SCIENCE, 212, 106212 (2021). (DOI: 10.1016/j.clay.2021.106212) abstract

On the microscopic view of the low thermal conductivity of buckling two-dimensional materials from molecular dynamics, YT Tang and JW Che and GZ Qin, CHEMICAL PHYSICS LETTERS, 780, 138954 (2021). (DOI: 10.1016/j.cplett.2021.138954) abstract

Experimental and Molecular Dynamics Simulation-Based Investigations on Hydrogen Embrittlement Behavior of Chromium Electroplated 4340 Steel, O Dogan and MF Kapci and V Esat and B Bal, JOURNAL OF ENGINEERING MATERIALS AND TECHNOLOGY-TRANSACTIONS OF THE ASME, 143, 041010 (2021). (DOI: 10.1115/1.4051400) abstract

Improved ductility by coupled motion of grain boundaries in nanocrystalline B2-FeCo alloys, YL Li and X Cheng and WH Duan and WJ Qiang, COMPUTATIONAL MATERIALS SCIENCE, 198, 110703 (2021). (DOI: 10.1016/j.commatsci.2021.110703) abstract

Spatial and temporal heterogeneity of Kohlrausch-Williams-Watts stress relaxations in metallic glasses, A Ishii, COMPUTATIONAL MATERIALS SCIENCE, 198, 110673 (2021). (DOI: 10.1016/j.commatsci.2021.110673) abstract

Signatures of the effects of defects on the bulk moduli of crystalline solids, RG Hoagland and SJ Fensin, COMPUTATIONAL MATERIALS SCIENCE, 198, 110705 (2021). (DOI: 10.1016/j.commatsci.2021.110705) abstract

Understanding the plasticity contributions during laser-shock loading and spall failure of Cu microstructures at the atomic scales, MJ Echeverria and S Galitskiy and A Mishra and R Dingreville and AM Dongare, COMPUTATIONAL MATERIALS SCIENCE, 198, 110668 (2021). (DOI: 10.1016/j.commatsci.2021.110668) abstract

Dynamical formation of graphene and graphane nanoscrolls, ML Pereira and LA Ribeiro and DS Galvao and JM De Sousa, CHEMICAL PHYSICS LETTERS, 780, 138919 (2021). (DOI: 10.1016/j.cplett.2021.138919) abstract

Melting process of fluorinated graphene: A molecular dynamics study, Y Pedram and F Marsusi and S Yousefbeigi, CHEMICAL PHYSICS LETTERS, 780, 138920 (2021). (DOI: 10.1016/j.cplett.2021.138920) abstract

Mechanical and structural assessment of CuZr metallic glasses rejuvenated by thermal-pressure treatments, N Amigo and F Valencia, COMPUTATIONAL MATERIALS SCIENCE, 198, 110681 (2021). (DOI: 10.1016/j.commatsci.2021.110681) abstract

Evolution of the structure and mechanical performance of Cansas-II SiC fibres after thermal treatment, XH Chen and ZG Sun and XM Niu and J Bian and YD Song and JC Liu, CERAMICS INTERNATIONAL, 47, 27217-27229 (2021). (DOI: 10.1016/j.ceramint.2021.06.144) abstract

Neural-network model for force prediction in multi-principal-element alloys, R Singh and P Singh and A Sharma and OR Bingol and A Balu and G Balasubramanian and A Krishnamurthy and S Sarkar and DD Johnson, COMPUTATIONAL MATERIALS SCIENCE, 198, 110693 (2021). (DOI: 10.1016/j.commatsci.2021.110693) abstract

Gradient nanotwinned CrCoNi medium-entropy alloy with strength- ductility synergy, SQ Yuan and B Gan and L Qian and B Wu and H Fu and HH Wu and CF Cheung and XS Yang, SCRIPTA MATERIALIA, 203, 114117 (2021). (DOI: 10.1016/j.scriptamat.2021.114117) abstract

Multiscale analyses of the interaction between dislocation and sigma 9 symmetric tilt grain boundaries in Fe-Si bicrystals by nanoindentation technique, M Wakeda and YL Chang and S Ii and T Ohmura, INTERNATIONAL JOURNAL OF PLASTICITY, 145, 103047 (2021). (DOI: 10.1016/j.ijplas.2021.103047) abstract

The predicted rate-dependent deformation behaviour and multistage strain hardening in a model heterostructured body-centered cubic high entropy alloy, J Peng and L Li and F Li and B Liu and S Zherebtsov and QH Fang and J Li and N Stepanov and Y Liu and F Liu and PK Liaw, INTERNATIONAL JOURNAL OF PLASTICITY, 145, 103073 (2021). (DOI: 10.1016/j.ijplas.2021.103073) abstract

Substrate curvature dependence of intrinsic contact angles, C Ma and C Chen and Z Xu and CJ Lv and QS Zheng, EXTREME MECHANICS LETTERS, 48, 101388 (2021). (DOI: 10.1016/j.eml.2021.101388) abstract

GPU acceleration of DEMO particle exhaust simulations, S Varoutis and C Tantos and C Day, PLASMA PHYSICS AND CONTROLLED FUSION, 63, 104001 (2021). (DOI: 10.1088/1361-6587/ac172b) abstract

Molecular Dynamics Simulations of Shock Propagation and Spallation in Amorphous Polymers, MAN Dewapriya and RE Miller, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 88, 101005 (2021). (DOI: 10.1115/1.4051238) abstract

A novel shock-induced multistage phase transformation and underlying mechanism in textured Nano-Twinned Cu, YX Zhu and D Wu and L Zhao and S Liang and MS Huang and ZH Li, EXTREME MECHANICS LETTERS, 48, 101448 (2021). (DOI: 10.1016/j.eml.2021.101448) abstract

Machine learning atomic-scale stiffness in metallic glass, ZH Peng and ZY Yang and YJ Wang, EXTREME MECHANICS LETTERS, 48, 101446 (2021). (DOI: 10.1016/j.eml.2021.101446) abstract

Multi-faceted simulation of atomic oxygen erosion of deorbit sail for cleaning space debris, YL Fu and FJ Peng and CF Zhang and CY Sun and ZK Zeng and GQ Fang, ACTA ASTRONAUTICA, 187, 61-69 (2021). (DOI: 10.1016/j.actaastro.2021.06.016) abstract

Multi-scale study water and ions transport in the cement-based materials: from molecular dynamics to random walk, W Zhang and DS Hou and HY Ma, MICROPOROUS AND MESOPOROUS MATERIALS, 325, 111330 (2021). (DOI: 10.1016/j.micromeso.2021.111330) abstract

Thermo-mechanical properties of nitrogenated holey graphene (C2N): A comparison of machine-learning-based and classical interatomic potentials, S Arabha and A Rajabpour, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 178, 121589 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121589) abstract

Directly visualizing the crossover from incoherent to coherent phonons in two-dimensional periodic MoS2/MoSe2 arrayed heterostructure, M An and DS Chen and WG Ma and SQ Hu and X Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 178, 121630 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121630) abstract

Coarse-grained molecular dynamics simulations of clay compression, S Bandera and C O'Sullivan and P Tangney and S Angioletti-Uberti, COMPUTERS AND GEOTECHNICS, 138, 104333 (2021). (DOI: 10.1016/j.compgeo.2021.104333) abstract

Advances in atomistic modeling and understanding of drying shrinkage in cementitious materials, MJA Qomi and L Brochard and T Honorio and I Maruyama and M Vandamme, CEMENT AND CONCRETE RESEARCH, 148, 106536 (2021). (DOI: 10.1016/j.cemconres.2021.106536) abstract

Interaction between the edge dislocation dipole pair and interfacial misfit dislocation network in Ni-based single crystal superalloys, ZW Zhang and Q Fu and J Wang and R Yang and P Xiao and FJ Ke and CS Lu, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 228, 111128 (2021). (DOI: 10.1016/j.ijsolstr.2021.111128) abstract

Effect of defects and defect distribution on Li-diffusion and elastic properties of anti-perovskite Li3OCl solid electrolyte, A Baktash and B Demir and QH Yuan and DJ Searles, ENERGY STORAGE MATERIALS, 41, 614-622 (2021). (DOI: 10.1016/j.ensm.2021.06.039) abstract

Integrated molecular dynamics and experimental approach to characterize low-free-energy perfluoro-decyl-acrylate (PFDA) coated silicon, A Cardellini and FM Bellussi and E Rossi and L Chiavarini and C Becker and D Cant and P Asinari and M Sebastiani, MATERIALS & DESIGN, 208, 109902 (2021). (DOI: 10.1016/j.matdes.2021.109902) abstract

Mechanical properties and deformation mechanisms in CoCrFeMnNi high entropy alloys: A molecular dynamics study, KT Chen and TJ Wei and GC Li and MY Chen and YS Chen and SW Chang and HW Yen and CS Chen, MATERIALS CHEMISTRY AND PHYSICS, 271, 124912 (2021). (DOI: 10.1016/j.matchemphys.2021.124912) abstract

Molecular simulation of gas adsorption in shale nanopores: A critical review, TY Wang and SC Tian and GS Li and LY Zhang and M Sheng and WX Ren, RENEWABLE & SUSTAINABLE ENERGY REVIEWS, 149, 111391 (2021). (DOI: 10.1016/j.rser.2021.111391) abstract

Thermal behavior and microstructural evolution of additively manufactured Ni-based superalloys via multi-scale simulation, XQ Huang and HT Chen and B Liu and R Mohammadzadeh and J Li and QH Fang, OPTIK, 243, 167456 (2021). (DOI: 10.1016/j.ijleo.2021.167456) abstract

Hydrogen evolution reaction in an alkaline environment through nanoscale Ni, Pt, NiO, Fe/Ni and Pt/Ni surfaces: Reactive molecular dynamics simulation, ST Oyinbo and TC Jen, MATERIALS CHEMISTRY AND PHYSICS, 271, 124886 (2021). (DOI: 10.1016/j.matchemphys.2021.124886) abstract

Flat band properties of twisted transition metal dichalcogenide homo- and heterobilayers of MoS2, MoSe2, WS2 and WSe2, V Vitale and K Atalar and AA Mostofi and J Lischner, 2D MATERIALS, 8, 045010 (2021). (DOI: 10.1088/2053-1583/ac15d9) abstract

Enhanced defect annihilation capability of the graphene/copper interface: An in situ study, KM Yang and PZ Tang and Q Zhang and HY Ma and EQ Liu and M Li and X Zhang and J Li and Y Liu and TX Fan, SCRIPTA MATERIALIA, 203, 114001 (2021). (DOI: 10.1016/j.scriptamat.2021.114001) abstract

Evaluation of the anisotropic grain boundaries and surfaces of alpha-U via molecular dynamics, K Mahbuba and B Beeler and A Jokisaari, JOURNAL OF NUCLEAR MATERIALS, 554, 153072 (2021). (DOI: 10.1016/j.jnucmat.2021.153072) abstract

Multiscale analysis on free vibration of functionally graded graphene reinforced PMMA composite plates, JF Wang and SQ Shi and JP Yang and W Zhang, APPLIED MATHEMATICAL MODELLING, 98, 38-58 (2021). (DOI: 10.1016/j.apm.2021.04.023) abstract

Transport behavior of pressure-driven gas flow in a nanochannel and the variation of thermal accommodation coefficient, SK Prabha and CPA Gafoor and SP Sathian, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 177, 121528 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121528) abstract

A cross-platform, high-performance SPH toolkit for image-based flow simulations on the pore scale of porous media, M Osorno and M Schirwon and N Kijanski and R Sivanesapillai and H Steeb and D Goddeke, COMPUTER PHYSICS COMMUNICATIONS, 267, 108059 (2021). (DOI: 10.1016/j.cpc.2021.108059) abstract

Temperature-dependent model of helium bubble expansion and bursting in tungsten, BF Lee and KD Hammond, JOURNAL OF NUCLEAR MATERIALS, 554, 153101 (2021). (DOI: 10.1016/j.jnucmat.2021.153101) abstract

Stability of vacancy and interstitial dislocation loops in alpha- zirconium: atomistic calculations and continuum modelling, C Dai and C Varvenne and P Saidi and ZW Yao and MR Daymond and LK Beland, JOURNAL OF NUCLEAR MATERIALS, 554, 153059 (2021). (DOI: 10.1016/j.jnucmat.2021.153059) abstract

Control of shear band formation in metallic glasses through introducing nanoscale pores, XQ Lu and L Li and YH Zhang and ZJ Li and SD Feng and LM Wang and RP Liu, JOURNAL OF NON-CRYSTALLINE SOLIDS, 569, 120994 (2021). (DOI: 10.1016/j.jnoncrysol.2021.120994) abstract

Thermal transport in two-dimensional C3N/C2N superlattices: A molecular dynamics approach, L Razzaghi and F Khoeini and A Rajabpour and M Khalkhali, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 177, 121561 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121561) abstract

Leveraging teaching on demand: Approaching HPC to undergrads, S Catalan and R Carratala-Saez and S Iserte, JOURNAL OF PARALLEL AND DISTRIBUTED COMPUTING, 156, 148-162 (2021). (DOI: 10.1016/j.jpdc.2021.05.015) abstract

Atomistic design of nanocrystalline samples: A Bayesian approach, S Mondal and A Dutta, MATERIALS LETTERS, 300, 130203 (2021). (DOI: 10.1016/j.matlet.2021.130203) abstract

Parallel accelerated Stokesian dynamics with Brownian motion, GY Ouaknin and Y Su and RN Zia, JOURNAL OF COMPUTATIONAL PHYSICS, 442, 110447 (2021). (DOI: 10.1016/ abstract

Meso-scale simulation on mechanism of Na+-gated water-conducting nanochannels in zeolite NaA, CL Qiu and SW Deng and X Sun and YJ Gao and ZH Yao and GL Zhuang and SB Wang and JG Wang, JOURNAL OF MEMBRANE SCIENCE, 635, 119462 (2021). (DOI: 10.1016/j.memsci.2021.119462) abstract

Classical molecular dynamics simulations of the deformation of metals under uniaxial monotonic loading: A review, A Kedharnath and R Kapoor and A Sarkar, COMPUTERS & STRUCTURES, 254, 106614 (2021). (DOI: 10.1016/j.compstruc.2021.106614) abstract

Strain engineering 2D MoS2 with thin film stress capping layers, T Pena and SA Chowdhury and A Azizimanesh and A Sewaket and H Askari and SM Wu, 2D MATERIALS, 8, 045001 (2021). (DOI: 10.1088/2053-1583/ac08f2) abstract

Nanoindentation characteristics and recovery capacity of amorphous CuxTa100-x/Cu crystalline nanolaminates, AS Tran, JOURNAL OF NON- CRYSTALLINE SOLIDS, 569, 120996 (2021). (DOI: 10.1016/j.jnoncrysol.2021.120996) abstract

Impact of deposition conditions on nanostructured anisotropic silica thin films in multilayer interference coatings, L Grineviciute and H Badorreck and L Jensen and D Ristau and M Jupe and A Selskis and T Tolenis, APPLIED SURFACE SCIENCE, 562, 150167 (2021). (DOI: 10.1016/j.apsusc.2021.150167) abstract

Thermal behaviour during initial stages of graphene oxidation: Implications for reaction kinetics and mechanisms, KJ Li and R Khanna and H Zhang and SF Ma and Z Liang and GY Li and M Barati and JL Zhang, CHEMICAL ENGINEERING JOURNAL, 421, 129742 (2021). (DOI: 10.1016/j.cej.2021.129742) abstract

AgI/CuWO4 Z-scheme photocatalyst for the degradation of organic pollutants: Experimental and molecular dynamics studies, N Jatav and J Kuntail and D Khan and AK De and I Sinha, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 599, 717-729 (2021). (DOI: 10.1016/j.jcis.2021.04.120) abstract

Computationally Guided Design of Large-Diameter Carbon Nanotube Bundles for High-Strength Materials, H Xu and G Drozdov and JG Park and BD Jensen and KE Wise and ZY Liang and GM Odegard and EJ Siochi and T Dumitrica, ACS APPLIED NANO MATERIALS, 4, 11115-11125 (2021). (DOI: 10.1021/acsanm.1c02582) abstract

Ozark Graphene Nanopore for Efficient Water Desalination, ZL Cao and G Markey and AB Farimani, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 11256-11263 (2021). (DOI: 10.1021/acs.jpcb.1c06327) abstract

Size-sieving separation of hard-sphere gases at low concentrations through cylindrically porous membranes, Y Yu and K Zhang, SOFT MATTER, 17, 10025-10031 (2021). (DOI: 10.1039/d1sm01158h) abstract

Dissolution at a Ductile Crack Tip, WJ Gu and DH Warner, PHYSICAL REVIEW LETTERS, 127, 146001 (2021). (DOI: 10.1103/PhysRevLett.127.146001) abstract

Molecular dynamics simulation of waxy deposition in crude oil system, K Wang and B Peng and RN Zhao and HM Xu and F Yan, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 35, 2150246 (2021). (DOI: 10.1142/S0217979221502465) abstract

Origins of the change in mechanical strength of silicon/gold nanocomposites during irradiation, EY Chen and CP Hopper and RR Santhapuram and R Dingreville and AK Nair, SCIENTIFIC REPORTS, 11, 19526 (2021). (DOI: 10.1038/s41598-021-98652-y) abstract

Extremely anisotropic van der Waals thermal conductors, SE Kim and F Mujid and A Rai and F Eriksson and J Suh and P Poddar and A Ray and C Park and E Fransson and Y Zhong and DA Muller and P Erhart and DG Cahill and J Park, NATURE, 597, 660-+ (2021). (DOI: 10.1038/s41586-021-03867-8) abstract

Quantifying the impact of vibrational nonequilibrium in plasma catalysis: insights from a molecular dynamics model of dissociative chemisorption, KM Bal and EC Neyts, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 54, 394004 (2021). (DOI: 10.1088/1361-6463/ac113a) abstract

Coordinated grain boundary deformation governed nanograin annihilation in shear cycling, YB Chen and QS Huang and Q Zhu and KX Song and YJ Zhou and HF Zhou and JW Wang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 86, 180-191 (2021). (DOI: 10.1016/j.jmst.2021.01.032) abstract

Defects in conformal crystals: Discrete versus continuous disclination models, QY Meng and GM Grason, PHYSICAL REVIEW E, 104, 034614 (2021). (DOI: 10.1103/PhysRevE.104.034614) abstract

Hydration inhibition mechanism of gypsum on tricalcium aluminate from ReaxFF molecular dynamics simulation and quantum chemical calculation, J Zhu and DJ Shen and W Wu and BS Jin and SX Wu, MOLECULAR SIMULATION, 47, 1465-1476 (2021). (DOI: 10.1080/08927022.2021.1984463) abstract

Salt dependent phase behavior of intrinsically disordered proteins from a coarse-grained model with explicit water and ions, A Garaizar and JR Espinosa, JOURNAL OF CHEMICAL PHYSICS, 155, 125103 (2021). (DOI: 10.1063/5.0062687) abstract

Cavity-mediated cooperative shear transformation in metallic glasses, BB Fan and Y Huang and MZ Li, JOURNAL OF APPLIED PHYSICS, 130, 125104 (2021). (DOI: 10.1063/5.0060278) abstract

Molecular dynamics simulation of the behavior of typical radiation defects under stress gradient field in tungsten, JZ Fang and LX Liu and N Gao and WY Hu and HQ Deng, JOURNAL OF APPLIED PHYSICS, 130, 125103 (2021). (DOI: 10.1063/5.0059748) abstract

Uniquely anisotropic mechanical and thermal responses of hybrid organic-inorganic perovskites under uniaxial strain, MA Rahman and A Giri, JOURNAL OF CHEMICAL PHYSICS, 155, 124703 (2021). (DOI: 10.1063/5.0065207) abstract

The microscopic mechanism of bulk melting of ice, C Moritz and PL Geissler and C Dellago, JOURNAL OF CHEMICAL PHYSICS, 155, 124501 (2021). (DOI: 10.1063/5.0064380) abstract

Molecular dynamics simulations of inelastic x-ray scattering from shocked copper, O Karnbach and PG Heighway and D McGonegle and RE Rudd and G Gregori and JS Wark, JOURNAL OF APPLIED PHYSICS, 130, 125901 (2021). (DOI: 10.1063/5.0057044) abstract

Effects of chain length on Rouse modes and non-Gaussianity in linear and ring polymer melts, S Goto and K Kim and N Matubayasi, JOURNAL OF CHEMICAL PHYSICS, 155, 124901 (2021). (DOI: 10.1063/5.0061281) abstract

Pressure Effects on the Relaxation of an Excited Ethane Molecule in High-Pressure Bath Gases, ZR Hren and CR Lazarock and TA Vincent and LA Rivera-Rivera and AF Wagner, JOURNAL OF PHYSICAL CHEMISTRY A, 125, 8680-8690 (2021). (DOI: 10.1021/acs.jpca.1c05838) abstract

Superlubric polycrystalline graphene interfaces, X Gao and WG Ouyang and M Urbakh and O Hod, NATURE COMMUNICATIONS, 12, 5694 (2021). (DOI: 10.1038/s41467-021-25750-w) abstract

Excess free volume and structural properties of inert gas condensation synthesized nanoparticles based CuZr nanoglasses, KF Zheng and SY Yuan and H Hahn and PS Branicio, SCIENTIFIC REPORTS, 11, 19246 (2021). (DOI: 10.1038/s41598-021-98494-8) abstract

Exploiting the quantum mechanically derived force field for functional materials simulations, A Odinokov and A Yakubovich and WJ Son and Y Jung and H Choi, NPJ COMPUTATIONAL MATERIALS, 7, 155 (2021). (DOI: 10.1038/s41524-021-00628-z) abstract

Data-driven magneto-elastic predictions with scalable classical spin- lattice dynamics, S Nikolov and MA Wood and A Cangi and JB Maillet and MC Marinica and AP Thompson and MP Desjarlais and J Tranchida, NPJ COMPUTATIONAL MATERIALS, 7, 153 (2021). (DOI: 10.1038/s41524-021-00617-2) abstract

Rheological mechanism of polymer nanocomposites filled with spherical nanoparticles: Insight from molecular dynamics simulation, HX Li and HY Wu and WF Zhang and XY Zhao and LQ Zhang and YY Gao, POLYMER, 231, 124129 (2021). (DOI: 10.1016/j.polymer.2021.124129) abstract

Molecular dynamics study of the influence of microstructure on reaction front propagation in Al-Ni multilayers, F Schwarz and R Spolenak, APPLIED PHYSICS LETTERS, 119, 133901 (2021). (DOI: 10.1063/5.0060922) abstract

Atomically Thin Bilayer Janus Membranes for Cryo-electron Microscopy, LM Zheng and N Liu and Y Liu and N Li and JC Zhang and CZ Wang and WQ Zhu and YA Chen and DC Ying and J Xu and Z Yang and XY Gao and JL Tang and XG Wang and ZB Liang and RQ Zou and YZ Li and P Gao and XD Wei and HW Wang and HL Peng, ACS NANO, 15, 16562-16571 (2021). (DOI: 10.1021/acsnano.1c06233) abstract

Molecular Dynamics Simulations of Nanolubricant Films of Alkali Glasses under Sliding Asperity Contacts, TD Ta and AK Tieu and BH Tran, ACS APPLIED NANO MATERIALS, 4, 11210-11220 (2021). (DOI: 10.1021/acsanm.1c02738) abstract

Friction and Adhesion Govern Yielding of Disordered Nanoparticle Packings: A Multiscale Adhesive Discrete Element Method Study, XH Liu and JA Lefever and D Lee and J Zhang and RW Carpick and J Li, NANO LETTERS, 21, 7989-7997 (2021). (DOI: 10.1021/acs.nanolett.1c01952) abstract

Does the Structural Water within Gypsum Remain Crystalline at the Aqueous Interface?, H Songen and A Silvestri and T Roshni and S Klassen and R Bechstein and P Raiteri and JD Gale and A Kuhnle, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 21670-21677 (2021). (DOI: 10.1021/acs.jpcc.1c06213) abstract

Anomalous thermophysical properties and electride transition in fcc potassium, L Zhao and HX Zong and XD Ding and J Sun and GJ Ackland, PHYSICAL REVIEW B, 104, 104107 (2021). (DOI: 10.1103/PhysRevB.104.104107) abstract

Molecular simulation of Rayleigh-Brillouin scattering in binary gas mixtures and extraction of the rotational relaxation numbers, QH Ma and CX Yang and D Bruno and J Zhang, PHYSICAL REVIEW E, 104, 035109 (2021). (DOI: 10.1103/PhysRevE.104.035109) abstract

Dual adaptive sampling and machine learning interatomic potentials for modeling materials with chemical bond hierarchy, HL Yang and YF Zhu and ET Dong and YB Wu and J Yang and WQ Zhang, PHYSICAL REVIEW B, 104, 094310 (2021). (DOI: 10.1103/PhysRevB.104.094310) abstract

From brittle to ductile transition: The influence of oxygen on mechanical properties of metallic glasses, JC Zhang and XY Wang and M Li, JOURNAL OF ALLOYS AND COMPOUNDS, 876, 160023 (2021). (DOI: 10.1016/j.jallcom.2021.160023) abstract

Microstructural mechanisms of tuning the deformation behaviors in annealed metallic glasses, MF Li and DP Wang and B Malomo and L Yang, JOURNAL OF ALLOYS AND COMPOUNDS, 876, 160029 (2021). (DOI: 10.1016/j.jallcom.2021.160029) abstract

A Molecular Dynamics Investigation on Methane Flow and Water Droplets Sliding in Organic Shale Pores with Nano-structured Roughness, W Yong and YF Zhou, TRANSPORT IN POROUS MEDIA (2021). (DOI: 10.1007/s11242-021-01685-0) abstract

Rational Tuning of Ultramicropore Dimensions in MOF-74 for Size- Selective Separation of Light Hydrocarbons, BL Suh and T Hyun and DY Koh and J Kim, CHEMISTRY OF MATERIALS, 33, 7686-7692 (2021). (DOI: 10.1021/acs.chemmater.1c01657) abstract

Mechanical properties and pore size distribution in athermal porous glasses, S Niyogi and B Sen Gupta, SOFT MATTER, 17, 9716-9724 (2021). (DOI: 10.1039/d1sm01223a) abstract

Mechanical ductile detwinning in CH3NH3PbI3 perovskite, L Yang and JJ Liu and YW Lin and K Xu and XZ Cao and ZS Zhang and JY Wu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 21863-21873 (2021). (DOI: 10.1039/d1cp02109e) abstract

Modeling and Analysis of the Geometry-Dependent Mechanical and Thermal Properties of Coiled Carbon Nanotubes, Y Chen and HS Qin and YL Liu and QX Pei and YW Zhang, PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS, 2100360 (2021). (DOI: 10.1002/pssr.202100360) abstract

Reaction Dynamics Study of Hypergolic Bipropellants: Azide Amine and Dinitrogen Tetroxide, JS Zhao and ZY Huang and GF Jin and MN Gao and HX Zhu, PROPELLANTS EXPLOSIVES PYROTECHNICS, 46, 1679-1686 (2021). (DOI: 10.1002/prep.202100168) abstract

Highly Intrinsic Thermally Conductive Electrospinning Film with Intermolecular Interaction, HT Zheng and GJ Xu and K Wu and L Feng and RG Zhang and YL Bao and H Wang and KX Wang and ZC Qu and J Shi, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 21580-21587 (2021). (DOI: 10.1021/acs.jpcc.1c04919) abstract

Impact of Nanoscale Morphology on Charge Carrier Delocalization and Mobility in an Organic Semiconductor, M Ellis and H Yang and S Giannini and OG Ziogos and J Blumberger, ADVANCED MATERIALS, 33, 2104852 (2021). (DOI: 10.1002/adma.202104852) abstract

Durotaxis of Passive Nanoparticles on Elastic Membranes, I Palaia and A Paraschiv and VE Debets and C Storm and A Saric, ACS NANO, 15, 15794-15802 (2021). (DOI: 10.1021/acsnano.1c02777) abstract

Understanding liquid-liquid equilibria in binary mixtures of hydrocarbons with a thermally robust perarylphosphonium-based ionic liquid, SRP Bandlamudi and JL McGehee and AD Mando and M Soltani and CH Turner and JH Davis and KN West and BD Rabideau, RSC ADVANCES, 11, 31328-31338 (2021). (DOI: 10.1039/d1ra06268a) abstract

Methylammonium Triiodide for Defect Engineering of High-Efficiency Perovskite Solar Cells, EA Alharbi and A Krishna and TP Baumeler and M Dankl and GC Fish and F Eickemeyer and O Ouellette and P Ahlawat and V Skorjanc and E John and BW Yang and L Pfeifer and CE Avalos and LF Pan and M Mensi and PA Schouwink and JE Moser and A Hagfeldt and U Rothlisberger and SM Zakeeruddin and M Gratzel, ACS ENERGY LETTERS, 6, 3650-3660 (2021). (DOI: 10.1021/acsenergylett.1c01754) abstract

Prediction of the Interfacial Properties of High-Performance Polymers and Flattened CNT-Reinforced Composites Using Molecular Dynamics, PP Deshpande and MS Radue and P Gaikwad and S Bamane and SU Patil and WA Pisani and GM Odegard, LANGMUIR, 37, 11526-11534 (2021). (DOI: 10.1021/acs.langmuir.1c01800) abstract

CHARMM-GUI Membrane Builder for Lipid Nanoparticles with Ionizable Cationic Lipids and PEGylated Lipids, S Park and YK Choi and S Kim and J Lee and W Im, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 61, 5192-5202 (2021). (DOI: 10.1021/acs.jcim.1c00770) abstract

Coarse-Grained Modeling of On-Surface Self-Assembly of Mixtures Comprising Di-Substituted Polyphenyl-Like Compounds and Metal Atoms of Different Sizes, L Baran, ACS OMEGA, 6, 25193-25200 (2021). (DOI: 10.1021/acsomega.1c02857) abstract

Encapsulation of an anticancer drug Isatin inside a host nano-vehicle SWCNT: a molecular dynamics simulation, MZ Dehaghani and F Yousefi and F Seidi and B Bagheri and AH Mashhadzadeh and G Naderi and A Esmaeili and O Abida and S Habibzadeh and MR Saeb and M Rybachuk, SCIENTIFIC REPORTS, 11, 18753 (2021). (DOI: 10.1038/s41598-021-98222-2) abstract

Breakdown of the Stokes-Einstein relation in supercooled liquids: A cage-jump perspective, R Pastore and T Kikutsuji and F Rusciano and N Matubayasi and K Kim and F Greco, JOURNAL OF CHEMICAL PHYSICS, 155, 114503 (2021). (DOI: 10.1063/5.0059622) abstract

A Model Electron Transfer Reaction in Confined Aqueous Solution, JF Olivieri and D Laage and JT Hynes, CHEMPHYSCHEM, 22, 2247-2255 (2021). (DOI: 10.1002/cphc.202100351) abstract

Thermoelectric Performance Enhanced by Destructive Quantum Interference in Nanoporous Carbon Nanotube Based Junctions, J Wang and D Wu and L Huang and XH Cao and ZK Ding and YJ Zeng and NN Luo and LM Tang and KQ Chen, PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS, 15, 2100400 (2021). (DOI: 10.1002/pssr.202100400) abstract

Role of local chemical fluctuations in the melting of medium entropy alloy CoCrNi, WR Jian and L Wang and WB Bi and SZ Xu and IJ Beyerlein, APPLIED PHYSICS LETTERS, 119, 121904 (2021). (DOI: 10.1063/5.0064299) abstract

Molecular Dynamics Simulations of Polyamide-6 Composite with Covalently Bonded Graphene Network for Thermal Conductivity Enhancement, SH Chen and L Gorbatikh and D Seveno, ACS APPLIED NANO MATERIALS, 4, 10799-10809 (2021). (DOI: 10.1021/acsanm.1c02241) abstract

Formation mechanism of < 111 > interstitial dislocation loops from irradiation-induced C15 clusters in tungsten, LX Liu and N Gao and YC Chen and RY Qiu and WY Hu and F Gao and HQ Deng, PHYSICAL REVIEW MATERIALS, 5, 093605 (2021). (DOI: 10.1103/PhysRevMaterials.5.093605) abstract

Using Neural Network Force Fields to Ascertain the Quality of Ab Initio Simulations of Liquid Water, A Torres and LS Pedroza and M Fernandez- Serra and AR Rocha, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 10772-10778 (2021). (DOI: 10.1021/acs.jpcb.1c04372) abstract

Formation of Stable Schwarz Crystals in Polycrystalline Copper at the Grain Size Limit, ZH Jin and XY Li and K Lu, PHYSICAL REVIEW LETTERS, 127, 136101 (2021). (DOI: 10.1103/PhysRevLett.127.136101) abstract

Thermal transport in van der Waals graphene/boron-nitride structure: a molecular dynamics study, MS Alborzi and A Rajabpour, EUROPEAN PHYSICAL JOURNAL PLUS, 136, 959 (2021). (DOI: 10.1140/epjp/s13360-021-01901-2) abstract

Effect of twin boundary on mechanical behavior of Cr26Mn20Fe20Co20Ni14 high-entropy alloy by molecular dynamics simulation, TZ Shen and HY Song and MR An, ACTA PHYSICA SINICA, 70 (2021). (DOI: 10.7498/aps.70.20210324) abstract

Mechanism of amorphous phase stabilization in ultrathin films of monoatomic phase change material, D Dragoni and J Behler and M Bernasconi, NANOSCALE, 13, 16146-16155 (2021). (DOI: 10.1039/d1nr03432d) abstract

Structural analysis of disordered dimer packings, E Kurban and A Baule, SOFT MATTER, 17, 8877-8890 (2021). (DOI: 10.1039/d1sm00960e) abstract

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Neuroevolution machine learning potentials: Combining high accuracy and low cost in atomistic simulations and application to heat transport, ZY Fan and ZZ Zeng and CZ Zhang and YZ Wang and KK Song and HK Dong and Y Chen and TA Nissila, PHYSICAL REVIEW B, 104, 104309 (2021). (DOI: 10.1103/PhysRevB.104.104309) abstract

Modeling Liquid Water by Climbing up Jacob's Ladder in Density Functional Theory Facilitated by Using Deep Neural Network Potentials, CY Zhang and FJ Tang and MH Chen and JH Xu and LF Zhang and DY Qiu and JP Perdew and ML Klein and XF Wu, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 11444-11456 (2021). (DOI: 10.1021/acs.jpcb.1c03884) abstract

Topology Automated Force-Field Interactions (TAFFI): A Framework for Developing Transferable Force Fields, B Seo and ZY Lin and QY Zhao and MA Webb and BM Savoie, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 61, 5013-5027 (2021). (DOI: 10.1021/acs.jcim.1c00491) abstract

The solvation structure, transport properties and reduction behavior of carbonate-based electrolytes of lithium-ion batteries, TZ Hou and KD Fong and JY Wang and KA Persson, CHEMICAL SCIENCE, 12, 14740-14751 (2021). (DOI: 10.1039/d1sc04265c) abstract

Parameter-free quantitative simulation of high-dose microstructure and hydrogen retention in ion-irradiated tungsten, DR Mason and F Granberg and M Boleininger and T Schwarz-Selinger and K Nordlund and SL Dudarev, PHYSICAL REVIEW MATERIALS, 5, 095403 (2021). (DOI: 10.1103/PhysRevMaterials.5.095403) abstract

Effect of the Base-Pair Sequence on B-DNA Thermal Conductivity, V Mahalingam and D Harursampath, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 10652-10656 (2021). (DOI: 10.1021/acs.jpcb.1c04318) abstract

Predicting the Conformation of Organic Catalysts Grafted on Silica Surfaces with Different Numbers of Tethering Chains: The Silicopodality Concept, I Miletto and C Ivaldi and E Gianotti and G Paul and F Travagin and GB Giovenzana and A Fraccarollo and D Marchi and L Marchese and M Cossi, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 21199-21210 (2021). (DOI: 10.1021/acs.jpcc.1c06150) abstract

Hydrogenation of TiO2 nanosheets and nanoparticles: typical reduction stages and orientation-related anisotropic disorder, PR Zheng and LS Zhang and XF Zhang and YJ Ma and JP Qian and YY Jiang and H Li, JOURNAL OF MATERIALS CHEMISTRY A, 9, 22603-22614 (2021). (DOI: 10.1039/d1ta05774j) abstract

Faster Diffusion of Oxygen Along Dislocations in (La,Sr)MnO3+delta Is a Space-Charge Phenomenon, JM Borgers and J Kler and K Ran and E Larenz and TE Weirich and R Dittmann and RA De Souza, ADVANCED FUNCTIONAL MATERIALS, 31, 2105647 (2021). (DOI: 10.1002/adfm.202105647) abstract

Molecular Dynamics Simulations of Water Anchored in Multilayered Nanoporous MoS2 Membranes: Implications for Desalination, JPK Abal and RF Dillenburg and MH Kohler and MC Barbosa, ACS APPLIED NANO MATERIALS, 4, 10467-10476 (2021). (DOI: 10.1021/acsanm.1c01982) abstract

Toward Optimal Heat Transfer of 2D-3D Heterostructures via van der Waals Binding Effects, LN Zhang and Y Zhong and X Qian and QC Song and JW Zhou and L Li and L Guo and G Chen and EN Wang, ACS APPLIED MATERIALS & INTERFACES, 13, 46055-46064 (2021). (DOI: 10.1021/acsami.1c08131) abstract

Solid-Phase Silicon Homoepitaxy via Shear-Induced Amorphization and Recrystallization, T Reichenbach and G Moras and L Pastewka and M Moseler, PHYSICAL REVIEW LETTERS, 127, 126101 (2021). (DOI: 10.1103/PhysRevLett.127.126101) abstract

Dynamics of Nanoparticles in Polydisperse Polymer Networks: from Free Diffusion to Hopping, V Sorichetti and V Hugouvieux and W Kob, MACROMOLECULES, 54, 8575-8589 (2021). (DOI: 10.1021/acs.macromol.1c01394) abstract

Sharing the Load: Stress Redistribution Governs Fracture of Polymer Double Networks, J Tauber and L Rovigatti and S Dussi and J van der Gucht, MACROMOLECULES, 54, 8563-8574 (2021). (DOI: 10.1021/acs.macromol.1c01275) abstract

Controllable Coalescence Dynamics of Nanodroplets on Textured Surfaces Decorated with Well-Designed Wrinkled Nanostructures: A Molecular Dynamics Study, T Li and LS Zhang and H Li, LANGMUIR, 37, 11414-11421 (2021). (DOI: 10.1021/acs.langmuir.1c02052) abstract

Controlling solvent quality by time: Self-avoiding sprints in nonequilibrium polymerization, M Bley and U Baul and J Dzubiella, PHYSICAL REVIEW E, 104, 034501 (2021). (DOI: 10.1103/PhysRevE.104.034501) abstract

Radial variations in mechanical behaviour and fibrillar structure in annulus fibrosus has foundations at molecular length-scale: Insights from molecular dynamics simulations of type I and type II collagen molecules, S Bhattacharya and DK Dubey, JOURNAL OF MATERIALS RESEARCH, 36, 3407-3425 (2021). (DOI: 10.1557/s43578-021-00376-2) abstract

Tunable Photoswitching in Norbornadiene (NBD)/Quadricyclane (QC) - Fullerene Hybrids, P Lorenz and F Wullschlager and A Ruter and B Meyer and A Hirsch, CHEMISTRY-A EUROPEAN JOURNAL, 27, 14501-14507 (2021). (DOI: 10.1002/chem.202102109) abstract

Electrical Conductivity of Aqueous NaCl at High Pressure and Low Temperature: Application to Deep Subsurface Oceans of Icy Moons, YL Pan and WJ Yong and RA Secco, GEOPHYSICAL RESEARCH LETTERS, 48, e2021GL094020 (2021). (DOI: 10.1029/2021GL094020) abstract

Thermal Conductivity of Silicate Liquid Determined by Machine Learning Potentials, J Deng and L Stixrude, GEOPHYSICAL RESEARCH LETTERS, 48, e2021GL093806 (2021). (DOI: 10.1029/2021GL093806) abstract

The role of hydrogen in the edge dislocation mobility and grain boundary-dislocation interaction in alpha-Fe, MF Kapci and JC Schon and B Bal, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 46, 32695-32709 (2021). (DOI: 10.1016/j.ijhydene.2021.07.061) abstract

Can force fields developed for carbon nanomaterials describe the isomerization energies of fullerenes?, A Aghajamali and A Karton, CHEMICAL PHYSICS LETTERS, 779, 138853 (2021). (DOI: 10.1016/j.cplett.2021.138853) abstract

Tuning the mechanical properties of functionally graded nickel and aluminium alloy at the nanoscale, S Mitra and MH Rahman and M Motalab and T Rakib and P Bose, RSC ADVANCES, 11, 30705-30718 (2021). (DOI: 10.1039/d1ra04571g) abstract

Atomistic Modeling of Dual-Cured Thermosets Based on Glycidyl Methacrylate and Hardeners with Various Architecture and Functionality, B Demir, ACS APPLIED POLYMER MATERIALS, 3, 5030-5038 (2021). (DOI: 10.1021/acsapm.1c00794) abstract

Measurement of Single-Molecule Forces in Cholesterol and Cyclodextrin Host-Guest Complexes, S Pandey and Y Xiang and DVDW Kankanamalage and J Jayawickramarajah and YS Leng and HB Mao, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 11112-11121 (2021). (DOI: 10.1021/acs.jpcb.1c03916) abstract

Machine Learning Accelerated, High Throughput, Multi-Objective Optimization of Multiprincipal Element Alloys, T Guo and LP Wu and T Li, SMALL, 17, 2102972 (2021). (DOI: 10.1002/smll.202102972) abstract

Tunable anisotropic thermal transport in porous carbon foams: The role of phonon coupling, XK Chen and XY Hu and P Jia and ZX Xie and J Liu, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 206, 106576 (2021). (DOI: 10.1016/j.ijmecsci.2021.106576) abstract

Removing basal-dissociated < c plus a > dislocations by 10(1)over- bar2 deformation twinning in magnesium alloys, XZ Zhou and HH Su and HQ Ye and ZQ Yang, ACTA MATERIALIA, 217, 117170 (2021). (DOI: 10.1016/j.actamat.2021.117170) abstract

Thermodynamics and design of nanocrystalline alloys using grain boundary segregation spectra, M Wagih and CA Schuh, ACTA MATERIALIA, 217, 117177 (2021). (DOI: 10.1016/j.actamat.2021.117177) abstract

Understanding imprint formation, plastic instabilities and hardness evolutions in FCC, BCC and HCP metal surfaces, J Varillas and J Ocenasek and J Torner and J Alcala, ACTA MATERIALIA, 217, 117122 (2021). (DOI: 10.1016/j.actamat.2021.117122) abstract

A moire theory for probing grain boundary structure in graphene, E Annevelink and ZJ Wang and GC Dong and HT Johnson and P Pochet, ACTA MATERIALIA, 217, 117156 (2021). (DOI: 10.1016/j.actamat.2021.117156) abstract

Achieving an ultralow emission of nitrogen oxides by using activated carbon with hydrophobic modification, ZQ Fang and JB Tao and XH Yu and SL Zhao and HL Li and ST Tu, JOURNAL OF CLEANER PRODUCTION, 315 (2021). (DOI: 10.1016/j.jclepro.2021.128165) abstract

Solvation shell dynamics explains charge transport characteristics of LIB electrolytes, B Ravikumar and M Mynam and S Repaka and B Rai, JOURNAL OF MOLECULAR LIQUIDS, 338, 116613 (2021). (DOI: 10.1016/j.molliq.2021.116613) abstract

Heavy metal ion separation from industrial wastewater using stacked graphene Membranes: A molecular dynamics simulation study, AK Giri and MNDS Cordeiro, JOURNAL OF MOLECULAR LIQUIDS, 338, 116688 (2021). (DOI: 10.1016/j.molliq.2021.116688) abstract

Development of coarse-grained force field to investigate sodium-ion transport mechanisms in cyanoborate-based ionic liquid, RM de Souza and TC Lourenco and LJA de Siqueira and M Karttunen and JLF Da Silva and LG Dias, JOURNAL OF MOLECULAR LIQUIDS, 338, 116648 (2021). (DOI: 10.1016/j.molliq.2021.116648) abstract

Insights into the nano-structure of oil-brine-kaolinite interfaces: Molecular dynamics and implications for enhanced oil recovery, YQ Chen and Q Xie and VJ Niasar, APPLIED CLAY SCIENCE, 211, 106203 (2021). (DOI: 10.1016/j.clay.2021.106203) abstract

Effect of chemical reaction on the thermal resistances of nickel /yttria-stablized zirconia interfaces in hydrogen environment, JL Zhou and LH Zhang and HR Sun and J Zhang and Z Zhong, JOURNAL OF POWER SOURCES, 506, 230264 (2021). (DOI: 10.1016/j.jpowsour.2021.230264) abstract

Role of wall-fluid interaction and rough morphology in heat and momentum exchange in nanochannel, ST Yao and JS Wang and XL Liu, APPLIED ENERGY, 298, 117183 (2021). (DOI: 10.1016/j.apenergy.2021.117183) abstract

Predicting shear viscosity of 1,1-diphenylethane at high pressures by molecular dynamics methods, ND Kondratyuk and VV Pisarev, FLUID PHASE EQUILIBRIA, 544, 113100 (2021). (DOI: 10.1016/j.fluid.2021.113100) abstract

Anomalous ion transport through angstrom-scale pores: Effect of hydration shell exchange on ion mobility, YH Li and YZ Yu and JH Qian and HA Wu and FC Wang, APPLIED SURFACE SCIENCE, 560, 150022 (2021). (DOI: 10.1016/j.apsusc.2021.150022) abstract

One-dimensional van der Waals heterostructures: Growth mechanism and handedness correlation revealed by nondestructive TEM, YJ Zheng and A Kumamoto and K Hisama and K Otsuka and G Wickerson and Y Sato and M Liu and T Inoue and S Chiashi and DM Tang and Q Zhang and A Anisimov and EI Kauppinen and Y Li and K Suenaga and Y Ikuhara and S Maruyama and R Xiang, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2107295118 (2021). (DOI: 10.1073/pnas.2107295118) abstract

Two-step deswelling in the Volume Phase Transition of thermoresponsive microgels, G Del Monte and D Truzzolillo and F Camerin and A Ninarello and E Chauveau and L Tavagnacco and N Gnan and L Rovigatti and S Sennato and E Zaccarelli, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2109560118 (2021). (DOI: 10.1073/pnas.2109560118|1of11) abstract

Defect-Dependent Corrugation in Graphene, FL Thiemann and P Rowe and A Zen and EA Muller and A Michaelides, NANO LETTERS, 21, 8143-8150 (2021). (DOI: 10.1021/acs.nanolett.1c02585) abstract

Does Explicit Polarizability Improve Simulations of Phase Behavior of Ionic Liquids?, M Klajmon and C Cervinka, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 6225-6239 (2021). (DOI: 10.1021/acs.jctc.1c00518) abstract

Mechanical Instability of Methane Hydrate-Mineral Interface Systems, PQ Cao and TS Li and FL Ning and JY Wu, ACS APPLIED MATERIALS & INTERFACES, 13, 46043-46054 (2021). (DOI: 10.1021/acsami.1c08114) abstract

Exploring the Ion Solvation Environments in Solid-State Polymer Electrolytes through Free-Energy Sampling, S Sundararaman and DM Halat and YW Choo and RL Snyder and BA Abel and GW Coates and JA Reimer and NP Balsara and D Prendergast, MACROMOLECULES, 54, 8590-8600 (2021). (DOI: 10.1021/acs.macromol.1c01417) abstract

Understanding the Origin of Enhanced Piezoelectric Response in PVDF Matrices with Embedded ZnO Nanoparticles, from Polarizable Molecular Dynamics Simulations, JM Marmolejo-Tejada and J De la Roche-Yepes and CA Perez-Lopez and JAP Taborda and A Avila and A Jaramillo-Botero, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 61, 4537-4543 (2021). (DOI: 10.1021/acs.jcim.1c00822) abstract

Coalescence characteristics of bulk nanobubbles in water: A molecular dynamics study coupled with theoretical analysis, E Bird and E Smith and Z Liang, PHYSICAL REVIEW FLUIDS, 6, 093604 (2021). (DOI: 10.1103/PhysRevFluids.6.093604) abstract

The disparate effect of strain on thermal conductivity of 2-D materials, KVS Dheeraj and SP Sathian, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 23096-23105 (2021). (DOI: 10.1039/d1cp02771a) abstract

Engineering Li/Na selectivity in 12-Crown-4-functionalized polymer membranes, SJ Warnock and R Sujanani and ES Zofchak and S Zhao and TJ Dilenschneider and KG Hanson and S Mukherjee and V Ganesan and BD Freeman and MM Abu-Omar and CM Bates, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2022197118 (2021). (DOI: 10.1073/pnas.2022197118) abstract

Reactive force fields for modeling oxidative degradation of organic matter in geological formations, J Hur and YN Abousleiman and KL Hull and MJA Qomi, RSC ADVANCES, 11, 29298-29307 (2021). (DOI: 10.1039/d1ra04397h) abstract

Accurate and Transferable Reactive Molecular Dynamics Models from Constrained Density Functional Theory, CH Li and GA Voth, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 10471-10480 (2021). (DOI: 10.1021/acs.jpcb.1c05992) abstract

Multifarious colloidal structures: new insight into ternary and quadripartite ordered assemblies, JB Stahley and MB Zanjani, NANOSCALE, 13, 16554-16563 (2021). (DOI: 10.1039/d1nr05635b) abstract

Are we missing something when evaluating adsorbents for CO2 capture at the system level?, HA Balogun and D Bahamon and S AlMenhali and LF Vega and A Alhajaj, ENERGY & ENVIRONMENTAL SCIENCE, 14, 6360-6380 (2021). (DOI: 10.1039/d1ee01677f) abstract

Pressure-Induced Enhancement of Thermoelectric Performance in Rubrene, ZY Zhang and N Qi and YC Wu and ZQ Chen, ACS APPLIED MATERIALS & INTERFACES, 13, 44409-44417 (2021). (DOI: 10.1021/acsami.1c12832) abstract

Distinct Chemistries Explain Decoupling of Slip and Wettability in Atomically Smooth Aqueous Interfaces, AR Poggioli and DT Limmer, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12, 9060-9067 (2021). (DOI: 10.1021/acs.jpclett.1c02828) abstract

2D bio-based nanomaterial as a green route to amplify the formation of hydrate phases of cement composites: Atomistic simulations and analytical characterization, Y Chi and B Huang and M Saafi and N Fullwood and C Lambert and E Whale and D Hepworth and JQ Ye, CONSTRUCTION AND BUILDING MATERIALS, 299, 123867 (2021). (DOI: 10.1016/j.conbuildmat.2021.123867) abstract

An Object Kinetic Monte Carlo Simulation for Defect Evolution of Neutron-Irradiated Reactor Pressure Vessel Steels: Carbon Sensitive Study, JY Li and CH Zhang and YT Yang and TS Wang and MB Ignacio, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 258, 2100149 (2021). (DOI: 10.1002/pssb.202100149) abstract

Molecular Dynamics-Based Tension Simulation of Plastic Deformation of 2D Nanotwinned Copper Under Uniaxial Stress Conditions: Evolution of Dislocations and Secondary Twinning, YM Qi and TW He and ML Feng, METALS AND MATERIALS INTERNATIONAL (2021). (DOI: 10.1007/s12540-021-01041-3) abstract

Doping Process of 2D Materials Based on the Selective Migration of Dopants to the Interface of Liquid Metals, MB Ghasemian and A Zavabeti and M Mousavi and BJ Murdoch and AJ Christofferson and N Meftahi and JB Tang and JL Han and R Jalili and FM Allioux and M Mayyas and ZB Chen and A Elbourne and CF McConville and SP Russo and S Ringer and K Kalantar- Zadeh, ADVANCED MATERIALS, 33, 2104793 (2021). (DOI: 10.1002/adma.202104793) abstract

Martensitic Transformation in FexMn80-xCo10Cr10 High-Entropy Alloy, P Singh and S Picak and A Sharma and YI Chumlyakov and R Arroyave and I Karaman and DD Johnson, PHYSICAL REVIEW LETTERS, 127, 115704 (2021). (DOI: 10.1103/PhysRevLett.127.115704) abstract

Free energy surface of initial cap formation in carbon nanotube growth, S Fukuhara and Y Shibuta, NANOSCALE ADVANCES, 3, 6191-6196 (2021). (DOI: 10.1039/d1na00377a) abstract

Fourier-like Thermal Relaxation of Nanoscale Explosive Hot Spots, MP Kroonblawd and BW Hamilton and A Strachan, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 20570-20582 (2021). (DOI: 10.1021/acs.jpcc.1c05599) abstract

Using delaunay triangularization to characterize non-affine displacement fields during athermal, quasistatic deformation of amorphous solids, WW Jin and A Datye and UD Schwarz and MD Shattuck and CS O'Hern, SOFT MATTER, 17 (2021). (DOI: 10.1039/d1sm00898f) abstract

Highly efficient desalination performance of carbon honeycomb based reverse osmosis membranes unveiled by molecular dynamics simulations, Q Qin and XY Liu and HX Wang and TW Sun and FQ Chu and L Xie and P Brault and Q Peng, NANOTECHNOLOGY, 32, 375705 (2021). (DOI: 10.1088/1361-6528/ac03d8) abstract

First hyperpolarizability of water at the air-vapor interface: a QM/MM study questions standard experimental approximations, G Le Breton and O Bonhomme and PF Brevet and E Benichou and C Loison, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 24932-24941 (2021). (DOI: 10.1039/d1cp02258j) abstract

An Exact Algorithm to Detect the Percolation Transition in Molecular Dynamics Simulations of Cross-Linking Polymer Networks, M Livraghi and K Hollring and CR Wick and DM Smith and AS Smith, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 6449-6457 (2021). (DOI: 10.1021/acs.jctc.1c00423) abstract

Rotational Friction Correlated with Moire Patterns in Strained Bilayer Graphene: Implications for Nanoscale Lubrication, X Yang and B Zhang, ACS APPLIED NANO MATERIALS, 4, 8880-8887 (2021). (DOI: 10.1021/acsanm.1c01540) abstract

Free energies of iron phases at high pressure and temperature: Molecular dynamics study, AB Belonoshko and J Fu and G Smirnov, PHYSICAL REVIEW B, 104, 104103 (2021). (DOI: 10.1103/PhysRevB.104.104103) abstract

Interfacial study of clathrates confined in reversed silica pores, PGM Mileo and SMJ Rogge and M Houlleberghs and E Breynaert and JA Martens and V Van Speybroeck, JOURNAL OF MATERIALS CHEMISTRY A, 9, 21835-21844 (2021). (DOI: 10.1039/d1ta03105h) abstract

Intragranular and Intergranular Crack Propagation in Nanocrystalline Ni Under Single-Cycle Mode I Loading, Y Feng and J Li and XH Yang, METALS AND MATERIALS INTERNATIONAL (2021). (DOI: 10.1007/s12540-021-01037-z) abstract

Atomistic simulations to study the effects of helium bubbles on crack tip behavior in single crystal Ni, SS Sharma and A Parashar, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 54, 365305 (2021). (DOI: 10.1088/1361-6463/ac0462) abstract

On the growth of Si nanoparticles in non-thermal plasma: physisorption to chemisorption conversion, XT Shi and P Elvati and A Violi, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 54, 365203 (2021). (DOI: 10.1088/1361-6463/ac0b71) abstract

Improved carbon dioxide absorption in double-charged ionic liquids, J Avila and LF Lepre and K Goloviznina and L Guazzelli and CS Pomelli and C Chiappe and A Padua and MC Gomes, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 23130-23140 (2021). (DOI: 10.1039/d1cp02080c) abstract

Molecular Dynamics Simulation of the Stress-Strain Behavior of Polyamide Crystals, QP Yang and WJ Li and ST Stober and AB Burns and M Gopinadhan and A Martini, MACROMOLECULES, 54, 8289-8302 (2021). (DOI: 10.1021/acs.macromol.1c00974) abstract

Reactive Force Field-Based Molecular Dynamics Simulations on the Thermal Stability of Trimesic Acid on Graphene: Implications for the Design of Supramolecular Networks, DK Jacquelin and FA Soria and PA Paredes-Olivera and EM Patrito, ACS APPLIED NANO MATERIALS, 4, 9241-9253 (2021). (DOI: 10.1021/acsanm.1c01759) abstract

Effects of Ionic Liquid Nanoconfinement on the CO2/CH4 Separation in Poly(vinylidene fluoride)/1-Ethyl-3-methylimidazolium Thiocyanate Membranes, F Rahmani and P Scovazzo and MA Pasquinelli and S Nouranian, ACS APPLIED MATERIALS & INTERFACES, 13, 44460-44469 (2021). (DOI: 10.1021/acsami.1c13169) abstract

How Ion Pair Formation Drives Adsorption in the Electrical Double Layer: Molecular Dynamics of Charged Silica-Water Interfaces in the Presence of Divalent Alkaline Earth Ions, KY Wang and B Siboulet and D Rebiscoul and JF Dufreche, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 20551-20569 (2021). (DOI: 10.1021/acs.jpcc.1c05570) abstract

Localized High Concentration Electrolyte and Its Effects on Polysulfide Structure in Solution, EP Kamphaus and PB Balbuena, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 20157-20170 (2021). (DOI: 10.1021/acs.jpcc.1c04559) abstract

Conformation and Ionization Behavior of Charge-Regulating Polyelectrolyte Brushes in a Poor Solvent, JX Yuan and YW Wang, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 10589-10596 (2021). (DOI: 10.1021/acs.jpcb.1c04451) abstract

Comparative Studies of the Structural and Transport Properties of Molten Salt FLiNaK Using the Machine-Learned Neural Network and Reparametrized Classical Forcefields, SC Lee and YQ Zhai and ZX Li and NP Walter and M Rose and BJ Heuser and Y Zhang, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 10562-10570 (2021). (DOI: 10.1021/acs.jpcb.1c05608) abstract

Influence of Temperature on Molecular Adsorption and Transport at Liposome Surfaces Studied by Molecular Dynamics Simulations and Second Harmonic Generation Spectroscopy, P Hamal and VS Don and H Nguyenhuu and JC Ranasinghe and JA Nauman and RL McCarley and R Kumar and LH Haber, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 10506-10513 (2021). (DOI: 10.1021/acs.jpcb.1c04263) abstract

Origins of Lithium/Sodium Reverse Permeability Selectivity in 12-Crown-4-Functionalized Polymer Membranes, ES Zofchak and ZD Zhang and BK Wheatle and R Sujanani and SJ Warnock and TJ Dilenschneider and KG Hanson and S Zhao and S Mukherjee and MM Abu-Omar and CM Bates and BD Freeman and V Ganesan, ACS MACRO LETTERS, 10, 1167-1173 (2021). (DOI: 10.1021/acsmacrolett.1c00243) abstract

Simulation Study of the Conformational Properties of Diblock Polyelectrolytes in Salt Solutions, A Dabhade and S Chaudhury, CHEMISTRY-AN ASIAN JOURNAL, 16, 3354-3362 (2021). (DOI: 10.1002/asia.202100905) abstract

Identification of elastic properties of interphase and interface in graphene-polymer nanocomposites by atomistic simulations, XX Lu and F Detrez and J Yvonnet and JB Bai, COMPOSITES SCIENCE AND TECHNOLOGY, 213, 108943 (2021). (DOI: 10.1016/j.compscitech.2021.108943) abstract

The stochastic self-consistent harmonic approximation: calculating vibrational properties of materials with full quantum and anharmonic effects, L Monacelli and R Bianco and M Cherubini and M Calandra and I Errea and F Mauri, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 363001 (2021). (DOI: 10.1088/1361-648X/ac066b) abstract

A microcanonical approach to temperature-transferable coarse-grained models using the relative entropy, E Pretti and MS Shell, JOURNAL OF CHEMICAL PHYSICS, 155, 094102 (2021). (DOI: 10.1063/5.0057104) abstract

Formation of Ionomer Microparticles via Polyelectrolyte Complexation, XZ Duan and AC Shi and LJ An, MACROMOLECULES, 54, 9053-9062 (2021). (DOI: 10.1021/acs.macromol.1c01400) abstract

Protein C-GeM: A Coarse-Grained Electron Model for Fast and Accurate Protein Electrostatics Prediction, XY Guan and I Leven and F Heidar- Zadeh and T Head-Gordon, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 61, 4357-4369 (2021). (DOI: 10.1021/acs.jcim.1c00388) abstract

Multiscale Modeling of Polyamide 6 Using Molecular Dynamics and Micromechanics, WA Pisani and JK Newman and MK Shukla, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 60, 13604-13613 (2021). (DOI: 10.1021/acs.iecr.1c02440) abstract

Identical Water Dynamics in Acrylamide Hydrogels, Polymers, and Monomers in Solution: Ultrafast IR Spectroscopy and Molecular Dynamics Simulations, SA Roget and ZA Piskulich and WH Thompson and MD Fayer, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 143, 14855-14868 (2021). (DOI: 10.1021/jacs.1c07151) abstract

Toughening of soda-lime-silica glass by nanoscale phase separation: Molecular dynamics study, JFS Christensen and SS Sorensen and T To and M Bauchy and MM Smedskjaer, PHYSICAL REVIEW MATERIALS, 5, 093602 (2021). (DOI: 10.1103/PhysRevMaterials.5.093602) abstract

Phase transformation and subsurface damage formation in the ultrafine machining process of a diamond substrate through atomistic simulation, VT Nguyen and TH Fang, SCIENTIFIC REPORTS, 11, 17795 (2021). (DOI: 10.1038/s41598-021-97419-9) abstract

Bayesian learning of thermodynamic integration and numerical convergence for accurate phase diagrams, V Ladygin and I Beniya and E Makarov and A Shapeev, PHYSICAL REVIEW B, 104, 104102 (2021). (DOI: 10.1103/PhysRevB.104.104102) abstract

Molecular dynamics simulations of the formation and evolution of hydrogen pores during laser powder bed fusion manufacturing, YH Chen and HQ Qi and H Li and SN Shen and YQ Yang and CH Song, MRS COMMUNICATIONS, 11, 590-595 (2021). (DOI: 10.1557/s43579-021-00079-z) abstract

Direct determination of Lennard-Jones crystal surface free energy by a computational cleavage method, AO Tipeev and JP Rino and ED Zanotto, JOURNAL OF CHEMICAL PHYSICS, 155, 094101 (2021). (DOI: 10.1063/5.0059882) abstract

Using radial distribution functions to calculate cellular cross- absorbed dose for beta emitters: comparison with reference methods and application for F-18-FDG cell labeling, M Jacquemin and F Ribeiro and K Aliane and D Broggio and D Franck and A Desbree, PHYSICS IN MEDICINE AND BIOLOGY, 66, 175016 (2021). (DOI: 10.1088/1361-6560/abe555) abstract

Curled cation structures accelerate the dynamics of ionic liquids, D Rauber and F Philippi and B Kuttich and J Becker and T Kraus and P Hunt and T Welton and R Hempelmann and CWM Kay, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 21042-21064 (2021). (DOI: 10.1039/d1cp02889h) abstract

Multistep nucleation of anisotropic molecules, KZ Takahashi and T Aoyagi and JI Fukuda, NATURE COMMUNICATIONS, 12, 5278 (2021). (DOI: 10.1038/s41467-021-25586-4) abstract

Finely tuned inverse design of metal-organic frameworks with user- desired Xe/Kr selectivity, Y Lim and J Park and S Lee and J Kim, JOURNAL OF MATERIALS CHEMISTRY A, 9, 21175-21183 (2021). (DOI: 10.1039/d1ta03129e) abstract

Segregation thickness effect on the mechanical behaviors of nanocrystalline Ni-doped W alloy, G Li and F Zhang and DS Zhu and LL Wang, PHYSICS LETTERS A, 409, 127513 (2021). (DOI: 10.1016/j.physleta.2021.127513) abstract

Registry-Dependent Peeling of Layered Material Interfaces: The Case of Graphene Nanoribbons on Hexagonal Boron Nitride, W Ouyang and O Hod and M Urbakh, ACS APPLIED MATERIALS & INTERFACES, 13, 43533-43539 (2021). (DOI: 10.1021/acsami.1c09529) abstract

Surface segregation, structural features, and diffusion of NiCu bimetallic nanoparticles, YH Deng and YW Zhang and HB Tan and DD Wen and M Gao and AR Wu, ACTA PHYSICA SINICA, 70, 177601 (2021). (DOI: 10.7498/aps.70.20210336) abstract

The Adsorption Structure of Polyethylene Imine on Copper Surfaces for Electrodeposition, R Schmidt and CD Bandas and AA Gewirth and JM Knaup, PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS, 15, 2100351 (2021). (DOI: 10.1002/pssr.202100351) abstract

Structure and Surface Complexation at the Calcite(104)-Water Interface, F Heberling and T Klacic and P Raiteri and JD Gale and PJ Eng and JE Stubbs and T Gil-Diaz and T Begovic and J Lutzenkirchen, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 55, 12403-12413 (2021). (DOI: 10.1021/acs.est.1c03578) abstract

Modeling refractory high-entropy alloys with efficient machine-learned interatomic potentials: Defects and segregation, J Byggmastar and K Nordlund and F Djurabekova, PHYSICAL REVIEW B, 104, 104101 (2021). (DOI: 10.1103/PhysRevB.104.104101) abstract

Reversible Immunoaffinity Interface Enables Dynamic Manipulation of Trapping Force for Accumulated Capture and Efficient Release of Circulating Rare Cells, XF Chen and HM Ding and DD Zhang and KF Zhao and JF Gao and BQ Lin and C Huang and YL Song and G Zhao and YQ Ma and LL Wu and CY Yang, ADVANCED SCIENCE, 8, 2102070 (2021). (DOI: 10.1002/advs.202102070) abstract

Prediction of ionic conductivity of imidazolium-based ionic liquids at different temperatures using multiple linear regression and support vector machine algorithms, ZK Koi and WZN Yahya and KA Kurnia, NEW JOURNAL OF CHEMISTRY, 45, 18584-18597 (2021). (DOI: 10.1039/d1nj01831k) abstract

Molecular dynamics simulation of octacosane for phase diagrams and properties via the united-atom scheme, L Dai and PP Rutkevych and S Chakraborty and G Wu and J Ye and YH Lau and H Ramanarayan and DT Wu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 21262-21271 (2021). (DOI: 10.1039/d1cp02720d) abstract

Behavior of implanted Xe, Kr and Ar in nanodiamonds and thin graphene stacks: experiment and modeling, AA Shiryaev and AL Trigub and EN Voronina and KO Kvashnina and VL Bukhovets, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 21729-21737 (2021). (DOI: 10.1039/d1cp02600c) abstract

How Long are Polymer Chains in Poly(3,4-ethylenedioxythiophene):Tosylate Films? An Insight from Molecular Dynamics Simulations, D Kim and JF Franco-Gonzalez and I Zozoulenko, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 10324-10334 (2021). (DOI: 10.1021/acs.jpcb.1c04079) abstract

Atomistic processes of surface-diffusion-induced abnormal softening in nanoscale metallic crystals, X Wang and SX Zheng and S Shinzato and ZW Fang and Y He and L Zhong and CM Wang and S Ogata and SX Mao, NATURE COMMUNICATIONS, 12, 5237 (2021). (DOI: 10.1038/s41467-021-25542-2) abstract

Driving force of zero-macroscopic-strain deformation twinning in face- centred-cubic metals, HX Xie and GB Wei and YF Lu and JP Du and FX Yin and GH Lu and S Ogata, PHILOSOPHICAL MAGAZINE, 101, 2318-2330 (2021). (DOI: 10.1080/14786435.2021.1971317) abstract

The role of electric field on decomposition of CL-20/HMX cocrystal: A reactive molecular dynamics study, JD Zhang and W Guo, JOURNAL OF COMPUTATIONAL CHEMISTRY, 42, 2202-2212 (2021). (DOI: 10.1002/jcc.26748) abstract

Electronic transport through odd-even methylenic spacers connected to an aromatic ring, ACL Moreira and V Lenzi and LS Marques, COMPUTATIONAL MATERIALS SCIENCE, 197, 110596 (2021). (DOI: 10.1016/j.commatsci.2021.110596) abstract

Molecular dynamics simulations on the dislocation interactions in magnesium, ZK Li and XB Tian and J Tang and QY Wang and WT Jiang and HD Fan, COMPUTATIONAL MATERIALS SCIENCE, 197, 110597 (2021). (DOI: 10.1016/j.commatsci.2021.110597) abstract

Large helium-vacancy clusters coalescence during helium bubble evolution under cascade in iron with edge dislocation: A MD simulation, LL Li and L Peng and JY Shi and W Jiang, COMPUTATIONAL MATERIALS SCIENCE, 197, 110601 (2021). (DOI: 10.1016/j.commatsci.2021.110601) abstract

The N-terminal domain of RfaH plays an active role in protein fold- switching, P Galaz-Davison and EA Roman and CA Ramirez-Sarmiento and A Wallqvist and A Elofsson and A Wallqvist and A Elofsson and A Wallqvist and A Elofsson and A Wallqvist and A Elofsson, PLOS COMPUTATIONAL BIOLOGY, 17 (2021). (DOI: 10.1371/journal.pcbi.1008882) abstract

Morphological study of the rainbow scattering of protons by graphene, M Cosic and M Hadzijojic and S Petrovic and R Rymzhanov, CHAOS, 31, 093115 (2021). (DOI: 10.1063/5.0059093) abstract

Achieve 100% transmission via grafting hydroxyl groups on CNT nanomotors, R Li and JH Liu and X Zheng and Q Peng, CURRENT APPLIED PHYSICS, 29, 59-65 (2021). (DOI: 10.1016/j.cap.2021.06.005) abstract

Manipulating thermal conductivity of silicon nanowires through surrounded fins and Ge dopant, Q Liang and YL He and TC Hung, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 176, 121425 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121425) abstract

Microstructural characteristics and mechanical behavior of SiC(CNT)/Al multiphase interfacial micro-zones via molecular dynamics simulations, CH Qiu and YS Su and JY Yang and XS Wang and BY Chen and QB Ouyang and D Zhang, COMPOSITES PART B-ENGINEERING, 220, 108996 (2021). (DOI: 10.1016/j.compositesb.2021.108996) abstract

Synthesis and characterization of sustainable eco-friendly unburned bricks from slate tailings, WJ Wang and YX Gan and X Kang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 14, 1697-1708 (2021). (DOI: 10.1016/j.jmrt.2021.07.071) abstract

Anisotropic thermal conductivity in Li2TiO3 ceramic breeder materials, M Sanjeev and MR Gilbert and ST Murphy, FUSION ENGINEERING AND DESIGN, 170, 112710 (2021). (DOI: 10.1016/j.fusengdes.2021.112710) abstract

Molecular Dynamics Study on Uniaxial Compression Transformation of Magnesium Alloy, QH Yang and C Xue and ZB Chu and YG Li and LF Ma, NANO, 16, 2150118 (2021). (DOI: 10.1142/S1793292021501186) abstract

Carbon nanotube arrays as monolayer nanoscale membrane for enhanced desalination, TZ Wang and HF Jiang and XY Shao and JX Pei and H Zheng and XJ Hu, DESALINATION AND WATER TREATMENT, 234, 333-347 (2021). (DOI: 10.5004/dwt.2021.27638) abstract

Probability distribution for heat exchange in plastic deformation, W Dednam and MJ Caturla and AE Botha and E SanFabian and JA Miralles and E Louis, PHYSICAL REVIEW E, 104, 034101 (2021). (DOI: 10.1103/PhysRevE.104.034101) abstract

Multiscale study of thermal conductivity of boron nitride nanosheets/paraffin thermal energy storage materials, SY Wu and QY Chen and DD Chen and DQ Peng and Y Ma, JOURNAL OF ENERGY STORAGE, 41, 102931 (2021). (DOI: 10.1016/j.est.2021.102931) abstract

Molecular simulation of the diffusion mechanism of nanorods in cross- linked networks, BR Zhao and B Li and XH Shi, NANOSCALE, 13, 17404-17416 (2021). (DOI: 10.1039/d1nr05368j) abstract

Optimizing thermal transport in graphene nanoribbon based on phonon resonance hybridization, X Wan and DK Ma and DK Pan and LN Yang and N Yang, MATERIALS TODAY PHYSICS, 20, 100445 (2021). (DOI: 10.1016/j.mtphys.2021.100445) abstract

Continuous phase transition in thermoelectric Zn4Sb3, J Lin and L Ma and Q Liu and K Xie and Y Hu and L Zhang and S Li and M Lu and G Qiao, MATERIALS TODAY ENERGY, 21, 100787 (2021). (DOI: 10.1016/j.mtener.2021.100787) abstract

tinyMD: Mapping molecular dynamics simulations to heterogeneous hardware using partial evaluation, RRL Machado and J Schmitt and S Eibl and J Eitzinger and R Leissa and S Hack and A Perard-Gayot and R Membarth and H Kostler, JOURNAL OF COMPUTATIONAL SCIENCE, 54, 101425 (2021). (DOI: 10.1016/j.jocs.2021.101425) abstract

Ethylene Carbonate (EC)-Propyl Acetate (PA) Based Electrolyte for Low Temperature Performance of Li-Ion Rechargeable Batteries, H Nagano and H Kim and S Ikeda and S Miyoshi and M Watanabe and T Ishihara, BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 94, 2202-2209 (2021). (DOI: 10.1246/bcsj.20210185) abstract

Influences of strain rate, Al concentration and grain heterogeneity on mechanical behavior of CoNiFeAlxCu1-x high-entropy alloys: a molecular dynamics simulation, LL Wang and WT Liu and BY Zhu and W Chen and F Zhang and B Liu and JL Liu and JQ Zhou and YH Zhao, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 14, 2071-2084 (2021). (DOI: 10.1016/j.jmrt.2021.07.116) abstract

A Molecular Dynamics Simulations Study of the Influence of Prestrain on the Pop-In Behavior and Indentation Size Effect in Cu Single Crystals, RG Xu and HX Song and YS Leng and S Papanikolaou, MATERIALS, 14, 5220 (2021). (DOI: 10.3390/ma14185220) abstract

Crystallisation and polymorph selection in active Brownian particles, FJ Moore and CP Royall and TB Liverpool and J Russo, EUROPEAN PHYSICAL JOURNAL E, 44, 121 (2021). (DOI: 10.1140/epje/s10189-021-00108-8) abstract

Anomalous strain effect on the thermal conductivity of low-buckled two- dimensional silicene, B Ding and XY Li and WX Zhou and G Zhang and HJ Gao, NATIONAL SCIENCE REVIEW, 8, nwaa220 (2021). (DOI: 10.1093/nsr/nwaa220) abstract

The Role of Grain Boundary Diffusion in the Solute Drag Effect, RK Koju and Y Mishin, NANOMATERIALS, 11, 2348 (2021). (DOI: 10.3390/nano11092348) abstract

Crack propagation mechanism of titanium nano-bicrystal: a molecular dynamics study, H Wang and Y Sun and BJ Qiao and XF Chen, EUROPEAN PHYSICAL JOURNAL B, 94, 194 (2021). (DOI: 10.1140/epjb/s10051-021-00199-4) abstract

The Role of Intermolecular Entanglements in the Formation of Nanosized Pores during Deformation of Polyethylene: Atomistic Modeling, MA Logunov and ND Orekhov, POLYMER SCIENCE SERIES A, 63, 591-599 (2021). (DOI: 10.1134/S0965545X21050096) abstract

Molecular dynamics simulation of pull-out Halloysite nanotube from polyurethane matrix, MH Pebdani and RE Miller, ADVANCES IN MECHANICAL ENGINEERING, 13, 16878140211044663 (2021). (DOI: 10.1177/16878140211044663) abstract

Characterization of Cure Behavior in Epoxy Using Molecular Dynamics Simulation Compared with Dielectric Analysis and DSC, S Yan and W Verestek and H Zeizinger and S Schmauder, POLYMERS, 13, 3085 (2021). (DOI: 10.3390/polym13183085) abstract

Scalable Graphene Defect Prediction Using Transferable Learning, BW Zheng and ZY Zheng and GX Gu, NANOMATERIALS, 11, 2341 (2021). (DOI: 10.3390/nano11092341) abstract

Bayesian Data Assimilation of Temperature Dependence of Solid-Liquid Interfacial Properties of Nickel, Y Nagatsuma and M Ohno and T Takaki and Y Shibuta, NANOMATERIALS, 11, 2308 (2021). (DOI: 10.3390/nano11092308) abstract

Vibration Control of Diamond Nanothreads by Lattice Defect Introduction for Application in Nanomechanical Sensors, XW Lei and K Bando and JX Shi, NANOMATERIALS, 11, 2241 (2021). (DOI: 10.3390/nano11092241) abstract

Molecular Dynamics Study of Ion Transport in Polymer Electrolytes of All-Solid-State Li-Ion Batteries, T Mabuchi and K Nakajima and T Tokumasu, MICROMACHINES, 12, 1012 (2021). (DOI: 10.3390/mi12091012) abstract

Study on Lubrication Characteristics of C4-Alkane and Nanoparticle during Boundary Friction by Molecular Dynamics Simulation, X Zheng and LH Su and GY Deng and J Zhang and HT Zhu and AK Tieu, METALS, 11, 1464 (2021). (DOI: 10.3390/met11091464) abstract

Effect of Sputter Deposition on the Adhesion and Failure Behavior between Cu Film and Glassy Calcium Aluminosilicate: A Molecular Dynamics Study, H Park and S Lee, METALS, 11, 1365 (2021). (DOI: 10.3390/met11091365) abstract

Effects of SiO2 Contaminant on Thermo-Mechanical/Chemical Properties and Lubricity of PFPE Lubricants, S Rahman and D Purani and S Ali and CD Yeo, LUBRICANTS, 9, 90 (2021). (DOI: 10.3390/lubricants9090090) abstract

Theory and Practice of Coarse-Grained Molecular Dynamics of Biologically Important Systems, A Liwo and C Czaplewski and AK Sieradzan and AG Lipska and SA Samsonov and RK Murarka, BIOMOLECULES, 11, 1347 (2021). (DOI: 10.3390/biom11091347) abstract

Atomistic Assessment of Solute-Solute Interactions during Grain Boundary Segregation, TP Matson and CA Schuh, NANOMATERIALS, 11, 2360 (2021). (DOI: 10.3390/nano11092360) abstract

The Kokkos EcoSystem: Comprehensive Performance Portability for High Performance Computing, C Trott and L Berger-Vergiat and D Poliakoff and S Rajamanickam and D Lebrun-Grandie and J Madsen and N Al Awar and M Gligoric and G Shipman and G Womeldorff, COMPUTING IN SCIENCE & ENGINEERING, 23, 10-18 (2021). (DOI: 10.1109/MCSE.2021.3098509) abstract

The Anomalous Behavior of Thermodynamic Parameters in the Three Widom Deltas of Carbon Dioxide-Ethanol Mixture, EI Mareev and AP Sviridov and VM Gordienko, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 22, 9813 (2021). (DOI: 10.3390/ijms22189813) abstract

Effect of Graphene on Ice Polymorph, CB Zheng and H Lu and QM Xu and TY Liu and A Patil and JY Wu and R de Vries and H Zuilhof and ZS Zhang, CRYSTALS, 11, 1134 (2021). (DOI: 10.3390/cryst11091134) abstract

Molecular Dynamics and Machine Learning in Catalysts, WX Liu and Y Zhu and YQ Wu and C Chen and Y Hong and YA Yue and JC Zhang and B Hou, CATALYSTS, 11, 1129 (2021). (DOI: 10.3390/catal11091129) abstract

Effect of Strain Rate on Single Tau, Dimerized Tau and Tau-Microtubule Interface: A Molecular Dynamics Simulation Study, MI Khan and K Gilpin and F Hasan and KA Al Mahmud and A Adnan, BIOMOLECULES, 11, 1308 (2021). (DOI: 10.3390/biom11091308) abstract

The Effect of Enzymatic Crosslink Degradation on the Mechanics of the Anterior Cruciate Ligament: A Hybrid Multi-Domain Model, F Al Khatib and A Gouissem and A Eilaghi and M Adouni, APPLIED SCIENCES-BASEL, 11, 8580 (2021). (DOI: 10.3390/app11188580) abstract

Molecular Dynamics Simulation of Copper Nanofilm Self-Assembly on Silicon Substrate under Gas-Discharge Plasma Conditions, II Fairushin and AY Shemakhin and AA Khabir'yanova, HIGH ENERGY CHEMISTRY, 55, 399-401 (2021). (DOI: 10.1134/S0018143921050039) abstract

Robust self-gated-carriers enabling highly sensitive wearable temperature sensors, HJ Zhang and K Xu and YF Lu and HD Liu and WQ Han and Y Zhao and RZ Li and ZT Nie and F Xu and JX Zhu and W Huang, APPLIED PHYSICS REVIEWS, 8, 031416 (2021). (DOI: 10.1063/5.0059204) abstract

Load-bearing entanglements in polymer glasses, C Bukowski and TR Zhang and RA Riggleman and AJ Crosby, SCIENCE ADVANCES, 7, eabg9763 (2021). (DOI: 10.1126/sciadv.abg9763) abstract

Molecular dynamic insight into aluminum nanoparticles self-encapsulated by CNTs and their oxygen ignition, L Song and FQ Zhao and SY Xu and CC Ye and XH Ju, MATERIALS TODAY COMMUNICATIONS, 28, 102628 (2021). (DOI: 10.1016/j.mtcomm.2021.102628) abstract

Revealing extreme twin-boundary shear deformability in metallic nanocrystals, Q Zhu and LY Kong and HM Lu and QS Huang and YB Chen and Y Liu and W Yang and Z Zhang and F Sansoz and HF Zhou and JW Wang, SCIENCE ADVANCES, 7, eabe4758 (2021). (DOI: 10.1126/sciadv.abe4758) abstract

Microstructural evolution and mechanical properties of AlxCoCrFeNi high-entropy alloys under uniaxial tension: A molecular dynamics simulations study, J Jiang and PW Chen and JL Qiu and WF Sun and I Saikov and V Shcherbakov and M Alymov, MATERIALS TODAY COMMUNICATIONS, 28, 102525 (2021). (DOI: 10.1016/j.mtcomm.2021.102525) abstract

Identification of hub genes in common cancers of women in India and targeting for the search of anticancer agent from Punica granatum phytoconstituent using interaction network analysis and virtual screening, A Mishra and V Mulpuru and N Mishra, JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021). (DOI: 10.1080/07391102.2021.1975563) abstract

Predicting the fiber orientation in glass fiber reinforced polymers using the moment of inertia and convolutional neural networks, P Bleiziffer and J Hofmann and R Zboray and T Wiege and R Herger, ENGINEERING APPLICATIONS OF ARTIFICIAL INTELLIGENCE, 104, 104351 (2021). (DOI: 10.1016/j.engappai.2021.104351) abstract

Frequency-resolved frozen phonon multislice method and its application to vibrational electron energy loss spectroscopy using parallel illumination, PM Zeiger and J Rusz, PHYSICAL REVIEW B, 104, 104301 (2021). (DOI: 10.1103/PhysRevB.104.104301) abstract

Dynamic Behavior of Rotation Transmission Nano-System in Helium Environment: A Molecular Dynamics Study, P Zheng and WG Jiang and QH Qin and DS Li, MOLECULES, 26, 5199 (2021). (DOI: 10.3390/molecules26175199) abstract

Penetration and Displacement Behavior of N-2 in Porous Interlayer Structures Containing Water/Salt Component by Molecular Dynamics Simulation, ZB Jiang and LQ Sima and LS Qi and XG Wang and J Wang and ZP Leng and TP Zhao, MOLECULES, 26, 5168 (2021). (DOI: 10.3390/molecules26175168) abstract

Molecular Dynamics Research on the Impact of Vacancies on Cu Precipitation in BCC-Fe, HC Zhang and YL Chen and XF Wang and HR Li and YG Li, MATERIALS, 14, 5029 (2021). (DOI: 10.3390/ma14175029) abstract

Effects of Substrate Bias Voltage on Structure of Diamond-Like Carbon Films on AISI 316L Stainless Steel: A Molecular Dynamics Simulation Study, NT Do and VH Dinh and LV Lich and HH Dang-Thi and TG Nguyen, MATERIALS, 14, 4925 (2021). (DOI: 10.3390/ma14174925) abstract

Molecular dynamics study of the frictional behaviors of diamond-like carbon films, P Wei and MY He and WB Ao, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 127, 652 (2021). (DOI: 10.1007/s00339-021-04814-0) abstract

Molecular dynamics simulations of the isotopic effect on nanoscale friction, D Matte and GL Rech and LM Leidens and JE Zorzi and AF Michels and CA Figueroa and CA Perottoni, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 127, 657 (2021). (DOI: 10.1007/s00339-021-04803-3) abstract

Molecular packing of non-fullerene acceptors for organic solar cells: Distinctive local morphology in Y6 vs. ITIC derivatives, G Kupgan and XK Chen and JL Bredas, MATERIALS TODAY ADVANCES, 11, 100154 (2021). (DOI: 10.1016/j.mtadv.2021.100154) abstract

Atomistic study of the structure and deformation behavior of symmetric tilt grain boundaries in alpha-zirconium, E Torres, COMPUTATIONAL MATERIALS SCIENCE, 197, 110600 (2021). (DOI: 10.1016/j.commatsci.2021.110600) abstract

Quasi-stable localized excitations in the beta-Fermi Pasta Ulam Tsingou system, NJ Fuller and S Sen, CHAOS SOLITONS & FRACTALS, 150, 111194 (2021). (DOI: 10.1016/j.chaos.2021.111194) abstract

Atomic-scale modeling of crack branching in oxide glass, J Luo and BH Deng and KD Vargheese and A Tandia and SE DeMartino and JC Mauro, ACTA MATERIALIA, 216, 117098 (2021). (DOI: 10.1016/j.actamat.2021.117098) abstract

Theory of twin strengthening in fcc high entropy alloys, RE Kubilay and WA Curtin, ACTA MATERIALIA, 216, 117119 (2021). (DOI: 10.1016/j.actamat.2021.117119) abstract

Influence of stoichiometry on indentation-induced plasticity in CuZr glasses, KE Avila and S Kuchemann and RE Pinzon and HM Urbassek, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 127, 702 (2021). (DOI: 10.1007/s00339-021-04856-4) abstract

Effect of SWCNT volume fraction on the viscosity of water-based nanofluids, H Namarvari and N Razmara and JR Meneghini and CR Miranda, JOURNAL OF MOLECULAR MODELING, 27, 253 (2021). (DOI: 10.1007/s00894-021-04856-4) abstract

Molecular dynamics study of convective heat transfer in ordered rough nanochannels, Z Song and Z Cui and Q Cao and Y Liu and JH Li, JOURNAL OF MOLECULAR LIQUIDS, 337, 116052 (2021). (DOI: 10.1016/j.molliq.2021.116052) abstract

A molecular dynamics study on the binding of gemcitabine to human serum albumin, B Kharazian and AA Ahmad and A Mabudi, JOURNAL OF MOLECULAR LIQUIDS, 337, 116496 (2021). (DOI: 10.1016/j.molliq.2021.116496) abstract

Efficient parameterization of intermolecular force fields for molecular dynamics simulations via genetic algorithms, A Bin Faheem and JY Kim and SE Bae and KK Lee, JOURNAL OF MOLECULAR LIQUIDS, 337, 116579 (2021). (DOI: 10.1016/j.molliq.2021.116579) abstract

Fluid flow and heat transfer of the two-phase solid/liquid mixture at the equilibration phase structure via MD method: Atomic value effects in a case study of energy consumption and absorbed energy, NH Abu-Hamdeh and RA Alsulami and A Alimoradi and A Karimipour, JOURNAL OF MOLECULAR LIQUIDS, 337, 116384 (2021). (DOI: 10.1016/j.molliq.2021.116384) abstract

Influence of GaAs crystal anisotropy on deformation behavior and residual stress distribution of nanoscratching, XH Xu and WG Fan and BZ Li and JG Cao, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 127, 690 (2021). (DOI: 10.1007/s00339-021-04833-x) abstract

Computational design of V-CoCrFeMnNi high-entropy alloys: An atomistic simulation study, WM Choi and JS Kim and WS Ko and DG Kim and YH Jo and SS Sohn and S Lee and BJ Lee, CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 74, 102317 (2021). (DOI: 10.1016/j.calphad.2021.102317) abstract

Strengthening behaviour of continuous graphene network in metal matrix composites, YJ Yang and MB Liu and SQ Zhou and WJ Ren and QH Zhou and W Zhang, CARBON, 182, 825-836 (2021). (DOI: 10.1016/j.carbon.2021.06.067) abstract

Systematic comparison of various oxidation treatments on diamond surface, CX Li and X Zhang and EF Oliveira and AB Puthirath and MR Neupane and JD Weil and AG Birdwell and TG Ivanov and S Kong and T Gray and H Kannan and A Biswas and R Vajtai and DS Galvao and PM Ajayan, CARBON, 182, 725-734 (2021). (DOI: 10.1016/j.carbon.2021.06.050) abstract

Ultrahigh thermal conductivity and strength in direct-gap semiconducting graphene-like BC6N: A first-principles and classical investigation, B Mortazavi, CARBON, 182, 373-383 (2021). (DOI: 10.1016/j.carbon.2021.06.038) abstract

Self-assembled graphene oxide-based paper/hollow sphere hybrid with strong bonding strength, Y Zhao and F Wu and YF Zhao and B Jiang and LL Miao and JJ Li and C Sui and HF Tan and C Wang, CARBON, 182, 366-372 (2021). (DOI: 10.1016/j.carbon.2021.06.034) abstract

Elastoplastic behavior of the gamma-phase in Ni-based single crystal superalloys: A molecular dynamics study considering Re and temperature effect, Q Yin and RH Wu and JP Wang and SQ Chen and YD Lian and ZX Wen, MECHANICS OF MATERIALS, 160, 103989 (2021). (DOI: 10.1016/j.mechmat.2021.103989) abstract

Spall damage in single crystal tin under shock wave loading: A molecular dynamics simulation, XX Wang and AM He and TT Zhou and P Wang, MECHANICS OF MATERIALS, 160, 103991 (2021). (DOI: 10.1016/j.mechmat.2021.103991) abstract

Unveiling grain size effect on shock-induced plasticity and its underlying mechanisms in nano-polycrystalline Ta, D Wu and KG Chen and YX Zhu and L Zhao and MS Huang and ZH Li, MECHANICS OF MATERIALS, 160, 103952 (2021). (DOI: 10.1016/j.mechmat.2021.103952) abstract

Investigation of fracture and mechanical properties of monolayer C3N using molecular dynamic simulations, MIR Shishir and MSR Elapolu and A Tabarraei, MECHANICS OF MATERIALS, 160, 103895 (2021). (DOI: 10.1016/j.mechmat.2021.103895) abstract

Nucleation of twinning dislocation loops in fcc metals, S Kumari and A Dutta, MECHANICS OF MATERIALS, 160, 103934 (2021). (DOI: 10.1016/j.mechmat.2021.103934) abstract

The effect of initial densification on the spallation damage of silica glass induced by planar impact, ZQ Hu and JL Shao and YF Xie and Y Mei, MECHANICS OF MATERIALS, 160, 103931 (2021). (DOI: 10.1016/j.mechmat.2021.103931) abstract

Ultrahigh hydrogen and nitrogen selectivity achieved by the nanoporous graphene with a precise nanopore, C Shen and H Qiu and WL Guo, CARBON, 182, 628-633 (2021). (DOI: 10.1016/j.carbon.2021.06.011) abstract

An atomistic study on the thermomechanical properties of graphene and functionalized graphene sheets modified asphalt, FH Nie and W Jian and D Lau, CARBON, 182, 615-627 (2021). (DOI: 10.1016/j.carbon.2021.06.055) abstract

EAPOTs: An integrated empirical interatomic potential optimization platform for single elemental solids, BN Yao and ZR Liu and RF Zhang, COMPUTATIONAL MATERIALS SCIENCE, 197, 110626 (2021). (DOI: 10.1016/j.commatsci.2021.110626) abstract

Atomistic study of shock Hugoniot in columnar nanocrystalline copper, JQ Hu and Z Chen, COMPUTATIONAL MATERIALS SCIENCE, 197, 110635 (2021). (DOI: 10.1016/j.commatsci.2021.110635) abstract

Three-dimensional topological structures and formation processes of dislocations in Au nanowire under tension loading, ZY Hou and C Li and LX Liu and QH Gao and JG Wang and RS Liu and ZA Tian and KJ Dong, COMPUTATIONAL MATERIALS SCIENCE, 197, 110639 (2021). (DOI: 10.1016/j.commatsci.2021.110639) abstract

Modeling twin boundary structures in body centered cubic transition metals, AHM Faisal and CR Weinberger, COMPUTATIONAL MATERIALS SCIENCE, 197, 110649 (2021). (DOI: 10.1016/j.commatsci.2021.110649) abstract

Compositional effects on stacking fault energies in Ni-based alloys using first-principles and atomistic simulations, LB Xu and L Casillas- Trujillo and YF Gao and HX Xu, COMPUTATIONAL MATERIALS SCIENCE, 197, 110618 (2021). (DOI: 10.1016/j.commatsci.2021.110618) abstract

Molecular dynamics simulation of crystal structure and heat capacity in perovskite-type molybdates SrMoO3 and BaMoO3, S Wang and M Mohammadi and I Dirba and K Hofmann and B Albert and L Alff and P Komissinskiy and L Molina-Luna, COMPUTATIONAL MATERIALS SCIENCE, 197, 110609 (2021). (DOI: 10.1016/j.commatsci.2021.110609) abstract

Investigation of surface wettability and their influencing mechanisms under vibration field: A molecular dynamics simulation study, PY Wang and XK Sun and HQ Lv and S Ma and ZQ Wang, COMPUTATIONAL MATERIALS SCIENCE, 197, 110615 (2021). (DOI: 10.1016/j.commatsci.2021.110615) abstract

A crystal plasticity model with an atomistically informed description of grain boundary sliding for improved predictions of deformation fields, A Venkataraman and MD Sangid, COMPUTATIONAL MATERIALS SCIENCE, 197, 110589 (2021). (DOI: 10.1016/j.commatsci.2021.110589) abstract

Optimized interatomic potential for atomistic simulation of Zr-Nb alloy, S Starikov and D Smirnova, COMPUTATIONAL MATERIALS SCIENCE, 197, 110581 (2021). (DOI: 10.1016/j.commatsci.2021.110581) abstract

Dynamics of pull and release of graphene nanoribbons, A Singh and RC Batra, COMPUTATIONAL MATERIALS SCIENCE, 197, 110568 (2021). (DOI: 10.1016/j.commatsci.2021.110568) abstract

Impact of three-body interactions in a ReaxFF force field for Ni and Cr transition metals and their alloys on the prediction of thermal and mechanical properties, YK Shin and YW Gao and D Shin and ACT van Duin, COMPUTATIONAL MATERIALS SCIENCE, 197, 110602 (2021). (DOI: 10.1016/j.commatsci.2021.110602) abstract

Role of twin boundary position on the yield strength of Cu nanopillars, G Sainath and P Rohith and A Nagesha, COMPUTATIONAL MATERIALS SCIENCE, 197, 110564 (2021). (DOI: 10.1016/j.commatsci.2021.110564) abstract

Atomic simulation of interaction mechanism between dislocation and graphene in graphene/aluminum composites, RQ Han and HY Song and MR An, COMPUTATIONAL MATERIALS SCIENCE, 197, 110604 (2021). (DOI: 10.1016/j.commatsci.2021.110604) abstract

Atomistic-to-meso multi-scale data-driven graph surrogate modeling of dislocation glide, EAB de Moraes and JL Suzuki and M Zayernouri, COMPUTATIONAL MATERIALS SCIENCE, 197, 110569 (2021). (DOI: 10.1016/j.commatsci.2021.110569) abstract

Tensile strength and fracture mechanics of two-dimensional nanocrystalline silicon carbide, EH Chowdhury and MH Rahman and S Hong, COMPUTATIONAL MATERIALS SCIENCE, 197, 110580 (2021). (DOI: 10.1016/j.commatsci.2021.110580) abstract

Comprehensive approach to determination of space proton-induced displacement defects in silica optical fiber, N Eydi and SAH Feghhi and H Jafari, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 502, 95-101 (2021). (DOI: 10.1016/j.nimb.2021.06.014) abstract

Effect of pore shape and porosity on the elastic and fracture properties of nanoporous Mg and Mg17Al12, WJ Zhu and JG Du and G Jiang, COMPUTATIONAL MATERIALS SCIENCE, 197, 110666 (2021). (DOI: 10.1016/j.commatsci.2021.110666) abstract

The strategy of repairing defective graphene by graphene patch via interlayer cross-linking, YF Zhao and F Wu and Y Zhao and XD He and C Sui and C Wang and HF Tan, COMPUTATIONAL MATERIALS SCIENCE, 197, 110645 (2021). (DOI: 10.1016/j.commatsci.2021.110645) abstract

Simulation study of collision cascade of NaI crystal, M Huang and JY Zhu and J Wu, COMPUTATIONAL MATERIALS SCIENCE, 197, 110661 (2021). (DOI: 10.1016/j.commatsci.2021.110661) abstract

Atomistic and continuum modeling of 3D graphene honeycombs under uniaxial in-plane compression, YQ Chen and FC Meng and XH Bie and PF Ou and J Song, COMPUTATIONAL MATERIALS SCIENCE, 197, 110646 (2021). (DOI: 10.1016/j.commatsci.2021.110646) abstract

Molecular dynamics simulation of color centers in silicon carbide by helium and dual ion implantation and subsequent annealing, YX Fan and Y Song and ZW Xu and B Dong and JT Wu and M Rommel and K Zhang and JL Zhao and R Zhu and BS Li and Q Li and FZ Fang, CERAMICS INTERNATIONAL, 47, 24534-24544 (2021). (DOI: 10.1016/j.ceramint.2021.05.172) abstract

Thermal conductivity of random polycrystalline BC3 nanosheets: A step towards realistic simulation of 2D structures, S Fooladpanjeh and F Yousefi and F Molaei and MZ Dehaghani and SM Sajadi and O Abida and S Habibzadeh and AH Mashhadzadeh and MR Saeb, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 107, 107977 (2021). (DOI: 10.1016/j.jmgm.2021.107977) abstract

The influence of temperature and energy on defect evolution and clustering during cascade in GaAs, TX Jia and ZJ Wang and YY Xue and QL Jiao and X Yang and X Nie and SK Lai and WY Ma and BP He and MB Liu, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 502, 198-204 (2021). (DOI: 10.1016/j.nimb.2021.07.003) abstract

Diffusion mechanism in cutting Ni-based alloy containing gamma ' phase (Ni3Al) with CBN tool based on MD simulation, YH Fan and WY Wang and ZP Hao, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART B-JOURNAL OF ENGINEERING MANUFACTURE, 235, 1763-1778 (2021). (DOI: 10.1177/09544054211002485) abstract

Description of grain boundary structure and topology in nanocrystalline aluminum using Voronoi analysis and order parameter, A Zydek and M Werminski and ME Trybula, COMPUTATIONAL MATERIALS SCIENCE, 197, 110660 (2021). (DOI: 10.1016/j.commatsci.2021.110660) abstract

Contact strength and deformation of straining free-standing borophene, TBT Tran and TH Fang and VT Nguyen and VT Pham, COMPUTATIONAL MATERIALS SCIENCE, 197, 110624 (2021). (DOI: 10.1016/j.commatsci.2021.110624) abstract

Atomistic origin of brittle-to-ductile transition behavior of polycrystalline 3C-SiC in diamond cutting, L Zhao and WJ Hu and Q Zhang and JJ Zhang and JG Zhang and T Sun, CERAMICS INTERNATIONAL, 47, 23895-23904 (2021). (DOI: 10.1016/j.ceramint.2021.05.098) abstract

Deformation twinning versus slip in Ni-based alloys, containing Pt2Mo- structured, Ni2Cr-typed precipitates, HT Vo and K Dang and F Teng and M Schneider and BP Eftink and SA Maloy and JD Tucker and L Capolungo and P Hosemann, MATERIALS & DESIGN, 207, 109820 (2021). (DOI: 10.1016/j.matdes.2021.109820) abstract

Role of carbon nanotube in reinforcing cementitious materials: An experimental and coarse-grained molecular dynamics study, RY Qin and AO Zhou and ZC Yu and Q Wang and D Lau, CEMENT AND CONCRETE RESEARCH, 147, 106517 (2021). (DOI: 10.1016/j.cemconres.2021.106517) abstract

PVT relation of the main products of 1,3,5-triamino-2,4,6-trinitrobenzene explosive reactions through a molecular dynamics approach, XY Huo and LL Song and YJ Xie and L Zhang and ML Yang, CHEMICAL PHYSICS, 549, 111265 (2021). (DOI: 10.1016/j.chemphys.2021.111265) abstract

Temperature-dependent anharmonic effects on shear deformability of Bi2Te3 semiconductor, B Huang and GD Li and B Duan and PC Zhai and WA Goddard, SCRIPTA MATERIALIA, 202, 114016 (2021). (DOI: 10.1016/j.scriptamat.2021.114016) abstract

Unveiling the hydroxyl-dependent viscosity of water in graphene oxide nanochannels via molecular dynamics simulations, CZ Sun and RF Zhou and ZX Zhao and BF Bai, CHEMICAL PHYSICS LETTERS, 778, 138808 (2021). (DOI: 10.1016/j.cplett.2021.138808) abstract

Atomistic computational modeling of temperature effects in fracture toughness and degradation of penta-graphene monolayer, WHS Brandao and AL Aguiar and JM De Sousa, CHEMICAL PHYSICS LETTERS, 778, 138793 (2021). (DOI: 10.1016/j.cplett.2021.138793) abstract

Interactions of SARS-CoV-2 with inanimate surfaces in built and transportation environments, H Ghasemi and H Yazdani and EH Fini and Y Mansourpanah, SUSTAINABLE CITIES AND SOCIETY, 72, 103031 (2021). (DOI: 10.1016/j.scs.2021.103031) abstract

Effects of Environmental Moisture and Functional Groups on the Sliding Adhesive Behaviour of Graphene Steps, H Fu and FL Duan, TRIBOLOGY LETTERS, 69, 104 (2021). (DOI: 10.1007/s11249-021-01481-3) abstract

Nanoscale friction characteristics of hydrated montmorillonites using molecular dynamics, PC Wei and LL Zhang and YY Zheng and QF Diao and DY Zhuang and ZY Yin, APPLIED CLAY SCIENCE, 210, 106155 (2021). (DOI: 10.1016/j.clay.2021.106155) abstract

Atomistic two-, three- and four-body potentials. Spatial and material settings, P Steinmann and A Smith and E Birang and A McBride and A Javili, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 154, 104507 (2021). (DOI: 10.1016/j.jmps.2021.104507) abstract

On the role of pre-existing defects in influencing hardness in nanoscale indentations - Insights from atomistic simulations, A Chauniyal and G Dehm and R Janisch, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 154, 104511 (2021). (DOI: 10.1016/j.jmps.2021.104511) abstract

A modified embedded-atom method interatomic potential for bismuth, HN Zhou and DE Dickel and MI Baskes and S Mun and MA Zaeem, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 065008 (2021). (DOI: 10.1088/1361-651X/ac095c) abstract

Sc, Ge co-doping NASICON boosts solid-state sodium ion batteries' performance, LB Ran and A Baktash and M Li and Y Yin and B Demir and TG Lin and M Li and M Rana and I Gentle and LZ Wang and DJ Searles and R Knibbe, ENERGY STORAGE MATERIALS, 40, 282-291 (2021). (DOI: 10.1016/j.ensm.2021.05.017) abstract

The impacting mechanism of surface properties on flow and heat transfer features in nanochannel, ST Yao and JS Wang and XL Liu, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 176, 121441 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121441) abstract

Interfacial heat transfer behavior of graphene-based filler and calcium-silicate-hydrate in cement composites, Y Yang and J Cao, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 176, 121165 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121165) abstract

Calculation of 1D and 2D densities in VMD: A flexible and easy-to-use code, YX Wang and A Kiziltas and P Blanchard and TR Walsh, COMPUTER PHYSICS COMMUNICATIONS, 266, 108032 (2021). (DOI: 10.1016/j.cpc.2021.108032) abstract

Improved description of atomic environments using low-cost polynomial functions with compact support, MP Bircher and A Singraber and C Dellago, MACHINE LEARNING-SCIENCE AND TECHNOLOGY, 2, 035026 (2021). (DOI: 10.1088/2632-2153/abf817) abstract

Predicted structures of calcium aluminosilicate glass as a model for stone wool fiber: effects of composition and interatomic potential, M Turchi and S Perera and S Ramsheh and AJ Popel and DV Okhrimenko and SLS Stipp and M Solvang and MP Andersson and TR Walsh, JOURNAL OF NON- CRYSTALLINE SOLIDS, 567, 120924 (2021). (DOI: 10.1016/j.jnoncrysol.2021.120924) abstract

Direct numerical analyses of nanoscale thermal transport near MgO edge dislocations, W Sekimoto and S Fujii and M Yoshiya, SCRIPTA MATERIALIA, 202, 113991 (2021). (DOI: 10.1016/j.scriptamat.2021.113991) abstract

Compositionally graded joints between magnetically dissimilar alloys achieved through directed energy deposition, S Firdosy and N Ury and AB Kustas and JD Carroll and P Pathare and Z Casias and D Tung and D Susan and NS Bobbitt and M Chandross and JP Borgonia and VA Ravi and RP Dillon, SCRIPTA MATERIALIA, 202, 114005 (2021). (DOI: 10.1016/j.scriptamat.2021.114005) abstract

Lees-Edwards boundary conditions for the multi-sphere discrete element method, N Berry and YH Zhang and S Haeri, POWDER TECHNOLOGY, 389, 292-308 (2021). (DOI: 10.1016/j.powtec.2021.05.025) abstract

Microphase separation of stimuli-responsive interpenetrating network microgels investigated by scattering methods, EY Kozhunova and VY Rudyak and X Li and M Shibayama and GS Peters and OV Vyshivannaya and IR Nasimova and AV Chertovich, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 597, 297-305 (2021). (DOI: 10.1016/j.jcis.2021.03.178) abstract

Probing the Rheological Properties of Liquids Under Conditions of Elastohydrodynamic Lubrication Using Simulations and Machine Learning, JCS Kadupitiya and V Jadhao, TRIBOLOGY LETTERS, 69, 82 (2021). (DOI: 10.1007/s11249-021-01457-3) abstract

Coherent and incoherent effects of nanopores on thermal conductance in silicene, L Cui and GS Wei and Z Li and JJ Ma and XZ Du, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 167, 107009 (2021). (DOI: 10.1016/j.ijthermalsci.2021.107009) abstract

Mechanism of permeance enhancement in mixed-matrix reverse osmosis membranes incorporated with graphene and its oxides, GX Wang and X Zhang and MJ Wei and Y Wang, SEPARATION AND PURIFICATION TECHNOLOGY, 270, 118818 (2021). (DOI: 10.1016/j.seppur.2021.118818) abstract

Local structure analysis of low-temperature neutron pair distribution function coupled with molecular dynamics simulations of CH4 and CO2 hydrates from 2 to 210 K, BR Cladek and SM Everett and MT McDonnell and DG Kizzire and MG Tucker and DJ Keffer and CJ Rawn, FUEL, 299, 120908 (2021). (DOI: 10.1016/j.fuel.2021.120908) abstract

Atomic-level engineering of anisotropically nanoporous graphyne membranes for efficient water desalination, A Nematipour and E Houshfar and MMS Fakhrabadi, APPLIED SURFACE SCIENCE, 559, 149977 (2021). (DOI: 10.1016/j.apsusc.2021.149977) abstract

Elucidating the Onset of Plasticity in Sliding Contacts Using Differential Computational Orientation Tomography, SJ Eder and PG Grutzmacher and MR Ripoll and JF Belak, TRIBOLOGY LETTERS, 69, 79 (2021). (DOI: 10.1007/s11249-021-01451-9) abstract

Raman probing carbon & aqueous electrolytes interfaces and molecular dynamics simulations towards understanding electrochemical properties under polarization conditions in supercapacitors, R Vicentini and LM Da Silva and DV Franco and WG Nunes and J Fiates and G Doubek and LFM Franco and RG Freitas and C Fantini and H Zanin, JOURNAL OF ENERGY CHEMISTRY, 60, 279-292 (2021). (DOI: 10.1016/j.jechem.2021.01.003) abstract

Role of steric repulsions on the precipitation kinetics and the structure of calcium-silicate-hydrate gels, A Yadav and NMA Krishnan, SOFT MATTER, 17, 8902-8914 (2021). (DOI: 10.1039/d1sm00838b) abstract

Revisiting Cation Complexation and Hydrogen Bonding of Single-Chain Polyguluronate Alginate, ZJ Li and S Srebnik and OJ Rojas, BIOMACROMOLECULES, 22, 4027-4036 (2021). (DOI: 10.1021/acs.biomac.1c00840) abstract

Mode-Selective Vibrational Energy Transfer Dynamics in 1,3,5-Trinitroperhydro-1,3,5-triazine (RDX) Thin Films, NC Cole- Filipiak and R Knepper and M Wood and K Ramasesha, JOURNAL OF PHYSICAL CHEMISTRY A, 125, 7788-7802 (2021). (DOI: 10.1021/acs.jpca.1c04800) abstract

Nucleating a Different Coordination in a Crystal under Pressure: A Study of the B1-B2 Transition in NaCl by Metadynamics, M Badin and R Martonak, PHYSICAL REVIEW LETTERS, 127, 105701 (2021). (DOI: 10.1103/PhysRevLett.127.105701) abstract

On the yielding of a point-defect-rich model crystal under shear: insights from molecular dynamics simulations, GP Shrivastav and G Kahl, SOFT MATTER, 17, 8536-8552 (2021). (DOI: 10.1039/d1sm00662b) abstract

Molecular dynamics study on the deposition of Ni/graphene composite film, Y Rong and L Zhang and HP He, THIN SOLID FILMS, 732, 138778 (2021). (DOI: 10.1016/j.tsf.2021.138778) abstract

Microbial production of megadalton titin yields fibers with advantageous mechanical properties, CH Bowen and CJ Sargent and A Wang and YG Zhu and XY Chang and JY Li and XY Mu and JM Galazka and YS Jun and S Keten and FZ Zhang, NATURE COMMUNICATIONS, 12, 5182 (2021). (DOI: 10.1038/s41467-021-25360-6) abstract

Crystal Structure Prediction as a Tool for Identifying Components of Disordered Structures from Powder Diffraction: A Case Study of Benzamide II, EJ Chan and AG Shtukenberg and ME Tuckerman and B Kahr, CRYSTAL GROWTH & DESIGN, 21, 5544-5557 (2021). (DOI: 10.1021/acs.cgd.1c00261) abstract

Film Thickness and Composition Effects in Symmetric Ternary Block Copolymer/Homopolymer Blend Films: Domain Spacing and Orientation, K Toth and S Bae and CO Osuji and KG Yager and GS Doerk, MACROMOLECULES, 54, 7970-7986 (2021). (DOI: 10.1021/acs.macromol.1c01032) abstract

Glass transition of ion-containing polymer melts in bulk and thin films, W Li and MO de la Cruz, SOFT MATTER, 17, 8420-8433 (2021). (DOI: 10.1039/d1sm01098k) abstract

Graphene oxide membranes for lactose-free milk, A Morelos-Gomez and S Terashima and A Yamanaka and R Cruz-Silva and J Ortiz-Medina and R Sanchez-Salas and JL Fajardo-Diaz and E Munoz-Sandoval and F Lopez-Urias and K Takeuchi and S Tejima and M Terrones and M Endo, CARBON, 181, 118-129 (2021). (DOI: 10.1016/j.carbon.2021.05.005) abstract

Thermal stability of a nanoporous graphene membrane candidate from an orthogonal-diagonal nanotexture: A molecular dynamics test, K Cai and Y Yang and J Shi and Z Zhong and QH Qin, APPLIED SURFACE SCIENCE, 558, 149955 (2021). (DOI: 10.1016/j.apsusc.2021.149955) abstract

Role of a nanoparticle network in polymer mechanical reinforcement: insights from molecular dynamics simulations, X Li and ZW Li and JX Shen and ZJ Zheng and J Liu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 21797-21807 (2021). (DOI: 10.1039/d1cp03153h) abstract

Effect of configuration-dependent multi-body forces on interconversion kinetics of a chiral tetramer model, ND Petsev and FH Stillinger and PG Debenedetti, JOURNAL OF CHEMICAL PHYSICS, 155, 084105 (2021). (DOI: 10.1063/5.0060266) abstract

Strain rate-dependent tensile response of glassy silicon nanowires studied by accelerated atomistic simulations, YM Zhang and PH Cao and BH Deng and LP Huang and YF Shi, JOURNAL OF APPLIED PHYSICS, 130, 085105 (2021). (DOI: 10.1063/5.0060136) abstract

Influence of chain stiffness on semiflexible polymer melts in two dimensions via molecular dynamics simulation, JM Kim, MOLECULAR SIMULATION, 47, 1290-1298 (2021). (DOI: 10.1080/08927022.2021.1970155) abstract

Molecular dynamics study on the effect of polymer physisorption on the thermal conductivity of cross-linked functionalized carbon nanotubes, S Ajori and S Haghighi and R Ansari, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART C-JOURNAL OF MECHANICAL ENGINEERING SCIENCE, 09544062211042405 (2021). (DOI: 10.1177/09544062211042405) abstract

Thermal decomposition mechanisms of LLM-105/HTPB plastic-bonded explosive: ReaxFF-lg molecular dynamics simulations, QH Lan and HG Zhang and YX Ni and J Chen and HY Wang, JOURNAL OF ENERGETIC MATERIALS (2021). (DOI: 10.1080/07370652.2021.1968071) abstract

Ultrasensitive Detection of Dopamine, IL-6 and SARS-CoV-2 Proteins on Crumpled Graphene FET Biosensor, MT Hwang and I Park and M Heiranian and A Taqieddin and SY You and V Faramarzi and AA Pak and AM Zande and NR Aluru and R Bashir, ADVANCED MATERIALS TECHNOLOGIES, 6, 2100712 (2021). (DOI: 10.1002/admt.202100712) abstract

Molecular dynamics-guided material model for the simulation of shock- induced pore collapse in beta- octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (beta-HMX), P Das and P Zhao and D Perera and T Sewell and HS Udaykumar, JOURNAL OF APPLIED PHYSICS, 130, 085901 (2021). (DOI: 10.1063/5.0056560) abstract

Molecular level insight into the solvation of cellulose in deep eutectic solvents, V Alizadeh and B Kirchner, JOURNAL OF CHEMICAL PHYSICS, 155, 084501 (2021). (DOI: 10.1063/5.0058333) abstract

Thermal self-synchronization of nano-objects, ZW Zhang and YY Guo and M Bescond and J Chen and M Nomura and S Volz, JOURNAL OF APPLIED PHYSICS, 130, 084301 (2021). (DOI: 10.1063/5.0058252) abstract

Negative interlayer shear effect on a double-layered van der Waals material resonator, JC Zhang and RM Liu and LF Wang, PHYSICAL REVIEW B, 104, 085437 (2021). (DOI: 10.1103/PhysRevB.104.085437) abstract

DFT study of silicene on metal (Al, Ag, Au) substrates of various thicknesses, AY Galashev and AS Vorob'ev, PHYSICS LETTERS A, 408, 127487 (2021). (DOI: 10.1016/j.physleta.2021.127487) abstract

Overview of the Adsorption and Transport Properties of Water, Ions, Carbon Dioxide, and Methane in Swelling Clays, AKN Nair and RH Cui and SY Sun, ACS EARTH AND SPACE CHEMISTRY, 5, 2599-2611 (2021). (DOI: 10.1021/acsearthspacechem.1c00160) abstract

Effect of Oxygen Plasma Treatment on the Structure and Mechanical Properties of Bilayer Graphene Studied by Molecular Dynamics Simulation, JC Chen and JY Pei and HY Zhao, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 19345-19352 (2021). (DOI: 10.1021/acs.jpcc.1c02610) abstract

Molecular Dynamics Simulations on the Entrance of Methane and p-Xylene into ZSM-5 Zeolite, MC Zhao and WL Huang and W Ge, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 60, 13358-13367 (2021). (DOI: 10.1021/acs.iecr.1c01611) abstract

Multiscale Investigation of the Diffusion Mechanism within the Solid- Electrolyte Interface Layer: Coupling Quantum Mechanics, Molecular Dynamics, and Macroscale Mathematical Modeling, A Lanjan and Z Moradi and S Srinivasan, ACS APPLIED MATERIALS & INTERFACES, 13, 42220-42229 (2021). (DOI: 10.1021/acsami.1c12322) abstract

Energy-Based Interface Detection for Phase Change Processes of Monatomic Fluids in Nanoconfinements, M Ozsipahi and Y Akkus and CT Nguyen and A Beskok, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12, 8397-8403 (2021). (DOI: 10.1021/acs.jpclett.1c02517) abstract

Molecular dynamics study on the relationship between phase transition mechanism and loading direction of AZ31, QH Yang and C Xue and ZB Chu and YG Li and LF Ma and H Gao, SCIENTIFIC REPORTS, 11, 17229 (2021). (DOI: 10.1038/s41598-021-96469-3) abstract

Spatial correlations of entangled polymer dynamics, JH Ma and JMY Carrillo and C Do and WR Chen and P Falus and ZQ Shen and K Hong and BG Sumpter and YY Wang, PHYSICAL REVIEW E, 104, 024503 (2021). (DOI: 10.1103/PhysRevE.104.024503) abstract

Effect of interfacial structures on phonon transport across atomically precise Si/Al heterojunctions, ZX Lu and NP Smith and MP Prange and RA Bunker and JL Orrell and AM Chaka, PHYSICAL REVIEW MATERIALS, 5, 086002 (2021). (DOI: 10.1103/PhysRevMaterials.5.086002) abstract

Bifurcation of nanoscale thermolubric friction behavior for sliding on MoS2, KR Hasz and MR Vazirisereshk and A Martini and RW Carpick, PHYSICAL REVIEW MATERIALS, 5, 083607 (2021). (DOI: 10.1103/PhysRevMaterials.5.083607) abstract

Direct observation of ultrafast hydrogen bond strengthening in liquid water, J Yang and R Dettori and JPF Nunes and NH List and E Biasin and M Centurion and ZJ Chen and AA Cordones and DP Deponte and TF Heinz and ME Kozina and K Ledbetter and MF Lin and AM Lindenberg and MAZ Mo and A Nilsson and XZ Shen and TJA Wolf and D Donadio and KJ Gaffney and TJ Martinez and XJ Wang, NATURE, 596, 531-+ (2021). (DOI: 10.1038/s41586-021-03793-9) abstract

Strain Hardening in Graphene Foams under Shear, T Yang and C Wang and ZB Wu, ACS OMEGA, 6, 22780-22790 (2021). (DOI: 10.1021/acsomega.1c03127) abstract

Combining ReaxFF Simulations and Experiments to Evaluate the Structure- Property Characteristics of Polymeric Binders in Si-Based Li-Ion Batteries, M Bhati and QA Nguyen and SL Biswal and TP Senftle, ACS APPLIED MATERIALS & INTERFACES, 13, 41956-41967 (2021). (DOI: 10.1021/acsami.1c08484) abstract

Ab Initio Simulations of Poorly and Well Equilibrated (CH3CN)(n)(-) Cluster Anions: Assigning Experimental Photoelectron Peaks to Surface- Bound Electrons and Solvated Monomer and Dimer Anions, WA Narvaez and BJ Schwartz, JOURNAL OF PHYSICAL CHEMISTRY A, 125, 7685-7693 (2021). (DOI: 10.1021/acs.jpca.1c05855) abstract

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Subsize Pt-based intermetallic compound enables long-term cyclic mass activity for fuel-cell reduction, H Cheng and RJ Gui and H Yu and C Wang and S Liu and HF Liu and TP Zhou and N Zhang and XS Zheng and WS Chu and Y Lin and HA Wu and CZ Wu and Y Xie, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2104026118 (2021). (DOI: 10.1073/pnas.2104026118) abstract

Effect of the atomic construction and preparation procedure on the deformation behaviour of CuZr metallic glasses, N Amigo, MOLECULAR SIMULATION, 47, 1250-1257 (2021). (DOI: 10.1080/08927022.2021.1967345) abstract

Electrochemical adsorption of hydrogen on mixed Pd2Pt nanostructures, E Schulte and E Santos and P Quaino, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 344001 (2021). (DOI: 10.1088/1361-648X/ac06f1) abstract

Enhanced ductility in Cu64Zr36 metallic glasses induced by prolonged low-energy ion irradiation: A molecular dynamics study, BD Zhu and MS Huang and ZH Li and J Du and YZ Sun and MR He and YX Zhang, JOURNAL OF ALLOYS AND COMPOUNDS, 873, 159785 (2021). (DOI: 10.1016/j.jallcom.2021.159785) abstract

Pressure- and temperature-dependent physical metallurgy in a face- centered cubic NiCoFeCrMn high entropy alloy and its subsystems, ML Ali and E Haque and MZ Rahaman, JOURNAL OF ALLOYS AND COMPOUNDS, 873, 159843 (2021). (DOI: 10.1016/j.jallcom.2021.159843) abstract

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Flat bands, electron interactions, and magnetic order in magic-angle mono-trilayer graphene, ZAH Goodwin and L Klebl and V Vitale and X Liang and V Gogtay and X van Gorp and DM Kennes and AA Mostofi and J Lischner, PHYSICAL REVIEW MATERIALS, 5, 084008 (2021). (DOI: 10.1103/PhysRevMaterials.5.084008) abstract

Improved Al-Mg alloy surface segregation predictions with a machine learning atomistic potential, CM Andolina and JG Wright and N Das and WA Saidi, PHYSICAL REVIEW MATERIALS, 5, 083804 (2021). (DOI: 10.1103/PhysRevMaterials.5.083804) abstract

Anomalous elasticity and plastic screening in amorphous solids, A Lemaitre and C Mondal and M Moshe and I Procaccia and S Roy and K Screiber-Re'em, PHYSICAL REVIEW E, 104, 024904 (2021). (DOI: 10.1103/PhysRevE.104.024904) abstract

Molecular Dynamics Simulations of the Thermally and Stress-Activated Glide of a < 0001 >1(1)over-bar00 Screw Dislocation in AlN, YT Zhao and QK Wang and Z Li and DY Fu and G Zhang and JS Wu and ZM Ren, CRYSTAL GROWTH & DESIGN, 21, 5614-5620 (2021). (DOI: 10.1021/acs.cgd.1c00428) abstract

Molecular dynamics simulation of atomic diffusion in friction stir spot welded Al to Cu joints, O Mypati and PP Kumar and P Iqbal and SK Pal and P Srirangam, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES (2021). (DOI: 10.1080/15376494.2021.1972188) abstract

Art of Architecture: Efficient Transport through Solvent-Filled Metal- Organic Frameworks Regulated by Topology, R Wang and BC Bukowski and JX Duan and JY Sui and RQ Snurr and JT Hupp, CHEMISTRY OF MATERIALS, 33, 6832-6840 (2021). (DOI: 10.1021/acs.chemmater.1c01536) abstract

What Determines the Electrochemical Properties of Nitrogenated Amorphous Carbon Thin Films?, J Etula and N Wester and T Liljestrom and S Sainio and T Palomaki and K Arstila and T Sajavaara and J Koskinen and MA Caro and T Laurila, CHEMISTRY OF MATERIALS, 33, 6813-6824 (2021). (DOI: 10.1021/acs.chemmater.1c01519) abstract

Role of Surface Templating on Ice Nucleation Efficiency on a Silver Iodide Surface, Z Liu and C Li and EC Goonetilleke and Y Cui and XH Huang, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 18857-18865 (2021). (DOI: 10.1021/acs.jpcc.1c01113) abstract

Continuous Water Filling in a Graphene Nanochannel: A Molecular Dynamics Study, Z Chen and JW Yang and CP Ma and K Zhou and SP Jiao, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 9824-9833 (2021). (DOI: 10.1021/acs.jpcb.1c05658) abstract

Molecular Origins of Deformation in Amorphous Methane Hydrates, PQ Cao, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 9811-9823 (2021). (DOI: 10.1021/acs.jpcb.1c03777) abstract

Effect of Anisotropy of Potassium Dihydrogen Phosphate Crystals on Its Deformation Mechanisms Subjected to Nanoindentation, SY Yang and LC Zhang and ZH Wu, ACS APPLIED MATERIALS & INTERFACES, 13, 41351-41360 (2021). (DOI: 10.1021/acsami.1c12349) abstract

Reflection and transmission of an incident solitary wave at an interface of a binary complex plasma in a microgravity condition, XR Hong and W Sun and M Schwabe and CR Du and WS Duan, PHYSICAL REVIEW E, 104, 025206 (2021). (DOI: 10.1103/PhysRevE.104.025206) abstract

A modified nudged elastic band algorithm with adaptive spring lengths, D Mandelli and M Parrinello, JOURNAL OF CHEMICAL PHYSICS, 155, 074103 (2021). (DOI: 10.1063/5.0059593) abstract

Atomistic simulations of effects of Zr solute and loading mode on mechanical behavior of nanocrystalline Cu, CD Wu and HX Li, JOURNAL OF APPLIED PHYSICS, 130, 075102 (2021). (DOI: 10.1063/5.0055939) abstract

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Does mesoscopic elasticity control viscous slowing down in glassforming liquids?, G Kapteijns and D Richard and E Bouchbinder and TB Schroder and JC Dyre and E Lerner, JOURNAL OF CHEMICAL PHYSICS, 155, 074502 (2021). (DOI: 10.1063/5.0051193) abstract

AENET-LAMMPS and AENET-TINKER: Interfaces for accurate and efficient molecular dynamics simulations with machine learning potentials, MS Chen and T Morawietz and H Mori and TE Markland and N Artrith, JOURNAL OF CHEMICAL PHYSICS, 155, 074801 (2021). (DOI: 10.1063/5.0063880) abstract

Evaluation of Methods for Viscosity Simulations of Lubricants at Different Temperatures and Pressures: A Case Study on PAO-2, D Mathas and W Holweger and M Wolf and C Bohnert and V Bakolas and J Procelewska and L Wang and S Bair and CK Skylaris, TRIBOLOGY TRANSACTIONS, 64, 1138-1148 (2021). (DOI: 10.1080/10402004.2021.1922790) abstract

Molecular Interactions and Layer Stacking Dictate Covalent Organic Framework Effective Pore Size, PHH Duong and YK Shin and VA Kuehl and MM Afroz and JO Hoberg and B Parkinson and ACT van Duin and KD Li-Oakey, ACS APPLIED MATERIALS & INTERFACES, 13, 42164-42175 (2021). (DOI: 10.1021/acsami.1c10866) abstract

Interior Melting of Rapidly Heated Gold Nanoparticles, JX Chen and XF Fan and JL Liu and CZ Gu and YF Shi and WT Zheng and DJ Singh, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12, 8170-8177 (2021). (DOI: 10.1021/acs.jpclett.1c02081) abstract

Reactive molecular dynamics simulation in the early stage of naphthalene carbonisation, HY Yang and LX Wang and H Zhou and H Song and CL Wang and Q Ren and QM Fan, MOLECULAR SIMULATION, 47, 1282-1289 (2021). (DOI: 10.1080/08927022.2021.1967950) abstract

Microscopic deformation mechanism and main influencing factors of carbon nanotube coated graphene foams under uniaxial compression, S Wang and C Wang and MB Khan and SH Chen, NANOTECHNOLOGY, 32, 345704 (2021). (DOI: 10.1088/1361-6528/ac020c) abstract

Frictional characteristics of graphene layers with embedded nanopores, MJ Tong and Y Jiang and LY Wang and CY Wang and C Tang, NANOTECHNOLOGY, 32, 345701 (2021). (DOI: 10.1088/1361-6528/ac002b) abstract

Insight into SEI Growth in Li-Ion Batteries using Molecular Dynamics and Accelerated Chemical Reactions, L Alzate-Vargas and SM Blau and EWC Spotte-Smith and S Allu and KA Persson and JL Fattebert, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 18588-18596 (2021). (DOI: 10.1021/acs.jpcc.1c04149) abstract

Molecular Origin of Wettability Alteration of Subsurface Porous Media upon Gas Pressure Variations, TA Ho and YF Wang, ACS APPLIED MATERIALS & INTERFACES, 13, 41330-41338 (2021). (DOI: 10.1021/acsami.1c11540) abstract

Design and Fabrication of a Sandwichlike Zn/Cu/Al-Zr Coating for Superior Anticorrosive Protection Performance of ZM5 Mg Alloy, LM Chen and Y Yang and GX Wang and YL Wang and SO Adede and M Zhang and CS Jiao and D Wang and DS Yan and YB Liu and DJ Chen and WB Wang, ACS APPLIED MATERIALS & INTERFACES, 13, 41120-41130 (2021). (DOI: 10.1021/acsami.1c11920) abstract

Kust-I: a high-performance two-dimensional graphene-based material for seawater desalination, XH Yu and JC Hou and HJ Wu and J Rong and X Wang and K Xu and J Feng, JOURNAL OF MATERIALS CHEMISTRY A, 9, 21158-21166 (2021). (DOI: 10.1039/d1ta05322a) abstract

Investigation of vibrational manner of carbon nanotubes in the vicinity of ultrasonic argon flow using molecular dynamics simulation, I Karami and SA Eftekhari and D Toghraie, SCIENTIFIC REPORTS, 11, 16912 (2021). (DOI: 10.1038/s41598-021-96328-1) abstract

Thermal fluctuations and carrier localization induced by dynamic disorder in MAPbI(3) described by first-principles based tight-binding model, DJ Abramovitch and WA Saidi and LZ Tan, PHYSICAL REVIEW MATERIALS, 5, 085404 (2021). (DOI: 10.1103/PhysRevMaterials.5.085404) abstract

CAN: A new program to streamline preparation of molecular coordinate files for molecular dynamics simulations, JA Parkman and CA Barksdale and DJ Michaelis, JOURNAL OF COMPUTATIONAL CHEMISTRY, 42, 2031-2035 (2021). (DOI: 10.1002/jcc.26729) abstract

Systematic Comparison of the Structural and Dynamic Properties of Commonly Used Water Models for Molecular Dynamics Simulations, SPK Pathirannahalage and N Meftahi and A Elbourne and ACG Weiss and CF McConville and A Padua and DA Winkler and MC Gomes and TL Greaves and TC Le and QA Besford and AJ Christofferson, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 61, 4521-4536 (2021). (DOI: 10.1021/acs.jcim.1c00794) abstract

Robust Superlubricity and Moire Lattice's Size Dependence on Friction between Graphdiyne Layers, XP Ruan and JQ Shi and XM Wang and WY Wang and XL Fan and F Zhou, ACS APPLIED MATERIALS & INTERFACES, 13, 40901-40908 (2021). (DOI: 10.1021/acsami.1c09970) abstract

Molecular-Dynamics Simulations on Nanoindentation of Graphene-Diamond Composite Superstructures in Interlayer-Bonded Twisted Bilayer Graphene: Implications for Mechanical Metamaterials, MX Chen and A Weerasinghe and AR Muniz and A Ramasubramaniam and D Maroudas, ACS APPLIED NANO MATERIALS, 4, 8611-8625 (2021). (DOI: 10.1021/acsanm.1c02236) abstract

Research on homogeneous nucleation and microstructure evolution of aluminium alloy melt, L Zhan and MZ Wu and XG Qin, ROYAL SOCIETY OPEN SCIENCE, 8, 210501 (2021). (DOI: 10.1098/rsos.210501) abstract

Molecular simulation of adsorption thermodynamics and dynamics behavior of GOs at air-water interface, SY Gu and K Chen and YZ Jin and XN Yang, MOLECULAR SIMULATION, 47, 1273-1281 (2021). (DOI: 10.1080/08927022.2021.1967347) abstract

Capillary method and molecular dynamics study of the diffusion and molecular structures of vanadium(IV)-ligand complexes, T Wu and ZL Geng and Q Shen and YH Guo and JH Lan, JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY, 329, 1537-1544 (2021). (DOI: 10.1007/s10967-021-07898-3) abstract

Effect of Cooling Rate on the Phase Formation of AlCoCrFeNi High- Entropy Alloy, P Sreeramagiri and A Roy and G Balasubramanian, JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION, 42, 772-780 (2021). (DOI: 10.1007/s11669-021-00918-5) abstract

Machine Learning Directed Optimization of Classical Molecular Modeling Force Fields, BJ Befort and RS DeFever and GM Tow and AW Dowling and EJ Maginn, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 61, 4400-4414 (2021). (DOI: 10.1021/acs.jcim.1c00448) abstract

Controlled Organization of Inorganic Materials Using Biological Molecules for Activating Therapeutic Functionalities, M Chandler and B Minevich and B Roark and M Viard and MB Johnson and MH Rizvi and TA Deaton and S Kozlov and M Panigaj and JB Tracy and YG Yingling and O Gang and KA Afonin, ACS APPLIED MATERIALS & INTERFACES, 13, 39030-39041 (2021). (DOI: 10.1021/acsami.1c09230) abstract

Temperature- and Defect-Induced Uniaxial Tensile Mechanical Behaviors and the Fracture Mechanism of Two-Dimensional Silicon Germanide, ASMJ Islam and MS Akbar and MS Islam and J Park, ACS OMEGA, 6, 21861-21871 (2021). (DOI: 10.1021/acsomega.1c01691) abstract

Thermoconformational Behavior of Cellulose Nanofiber Films as a Device Substrate and Their Superior Flexibility and Durability to Glass, V Pakharenko and S Mukherjee and OAT Dias and C Wu and J Manion and CV Singh and D Seferos and J Tjong and K Oksman and M Sain, ACS APPLIED MATERIALS & INTERFACES, 13, 40853-40862 (2021). (DOI: 10.1021/acsami.1c10589) abstract

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High-Speed Atomic Force Microscopy of the Structure and Dynamics of Calcite Nanoscale Etch Pits, K Miyata and K Takeuchi and Y Kawagoe and P Spijker and J Tracey and AS Foster and T Fukuma, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12, 8039-8045 (2021). (DOI: 10.1021/acs.jpclett.1c02088) abstract

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The deformation mechanisms and mechanical properties of Cu/Fe multilayer during compression process, XT Feng and ZJ Lin and K Xin and WW Pang, JOURNAL OF MATERIALS RESEARCH, 36, 3203-3213 (2021). (DOI: 10.1557/s43578-021-00333-z) abstract

In situ three-dimensional spider web construction and mechanics, IS Su and N Narayanan and MA Logrono and K Guo and A Bisshop and R Muhlethaler and T Saraceno and MJ Buehler, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2101296118 (2021). (DOI: 10.1073/pnas.2101296118) abstract

Liquid-Liquid Critical Point in Phosphorus, MY Yang and T Karmakar and M Parrinello, PHYSICAL REVIEW LETTERS, 127, 080603 (2021). (DOI: 10.1103/PhysRevLett.127.080603) abstract

Interfacial Bonding Controls Friction in Diamond-Rock Contacts, JS Bhamra and JP Ewen and CA Latorre and JAR Bomidi and MW Bird and N Dasgupta and ACT van Duin and D Dini, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 18395-18408 (2021). (DOI: 10.1021/acs.jpcc.1c02857) abstract

Temperature-dependent kinetic pathways of heterogeneous ice nucleation competing between classical and non-classical nucleation, C Li and Z Liu and EC Goonetilleke and XH Huang, NATURE COMMUNICATIONS, 12, 4954 (2021). (DOI: 10.1038/s41467-021-25267-2) abstract

Simultaneously enhancing the ultimate strength and ductility of high- entropy alloys via short-range ordering, S Chen and ZH Aitken and S Pattamatta and ZX Wu and ZG Yu and DJ Srolovitz and PK Liaw and YW Zhang, NATURE COMMUNICATIONS, 12, 4953 (2021). (DOI: 10.1038/s41467-021-25264-5) abstract

Metadynamics sampling in atomic environment space for collecting training data for machine learning potentials, D Yoo and J Jung and W Jeong and S Han, NPJ COMPUTATIONAL MATERIALS, 7, 131 (2021). (DOI: 10.1038/s41524-021-00595-5) abstract

Dewetting transition of water on nanostructured and wettability patterned surfaces: A molecular dynamics study, WY Ding and M Wang and XB Dai and JZ Zhang and GM Xin and XY Wang, JOURNAL OF MOLECULAR LIQUIDS, 336, 116869 (2021). (DOI: 10.1016/j.molliq.2021.116869) abstract

Size-dependent radiation damage mechanisms in nanowires and nanoporous structures, D Vizoso and M Kosmidou and TJ Balk and K Hattar and C Deo and R Dingreville, ACTA MATERIALIA, 215, 117018 (2021). (DOI: 10.1016/j.actamat.2021.117018) abstract

Towards the ultimate strength of iron: spalling through laser shock, G Righi and CJ Ruestes and CV Stan and SJ Ali and RE Rudd and M Kawasaki and HS Park and MA Meyers, ACTA MATERIALIA, 215, 117072 (2021). (DOI: 10.1016/j.actamat.2021.117072) abstract

Towards damage resistant Al2O3-SiO2 glasses with structural and chemical heterogeneities through consolidation of glassy nanoparticles, YM Zhang and LP Huang and YF Shi, ACTA MATERIALIA, 215, 117016 (2021). (DOI: 10.1016/j.actamat.2021.117016) abstract

On factors defining the mechanical behavior of nanoporous gold, B Zandersons and L Luhrs and Y Li and J Weissmuller, ACTA MATERIALIA, 215, 116979 (2021). (DOI: 10.1016/j.actamat.2021.116979) abstract

Interlamellar boundaries govern cracking, ST Yan and ZX Qi and Y Chen and YD Cao and JP Zhang and G Zheng and FR Chen and T Bian and G Chen, ACTA MATERIALIA, 215, 117091 (2021). (DOI: 10.1016/j.actamat.2021.117091) abstract

Lattice transformation in grain boundary migration via shear coupling and transition to sliding in face-centered-cubic copper, B Li and J Leung, ACTA MATERIALIA, 215, 117127 (2021). (DOI: 10.1016/j.actamat.2021.117127) abstract

Manifold learning for coarse-graining atomistic simulations: Application to amorphous solids, K Kontolati and D Alix-Williams and NM Boffi and ML Falk and CH Rycroft and MD Shields, ACTA MATERIALIA, 215, 117008 (2021). (DOI: 10.1016/j.actamat.2021.117008) abstract

Theory of kink migration in dilute BCC alloys, A Ghafarollahi and WA Curtin, ACTA MATERIALIA, 215, 117078 (2021). (DOI: 10.1016/j.actamat.2021.117078) abstract

Unraveling dual phase transformations in a CrCoNi medium-entropy alloy, YJ Chen and DK Chen and XH An and Y Zhang and ZF Zhou and S Lu and P Munroe and S Zhang and XZ Liao and T Zhu and ZH Xie, ACTA MATERIALIA, 215, 117112 (2021). (DOI: 10.1016/j.actamat.2021.117112) abstract

On the structure of (111) twist grain boundaries in diamond: atomistic simulations with Tersoff-type interatomic potentials, C Baruffi and C Brandl, ACTA MATERIALIA, 215, 117055 (2021). (DOI: 10.1016/j.actamat.2021.117055) abstract

Chemical short range order strengthening in BCC complex concentrated alloys, E Antillon and C Woodward and SI Rao and B Akdim, ACTA MATERIALIA, 215, 117012 (2021). (DOI: 10.1016/j.actamat.2021.117012) abstract

Inelastic contact behaviors of nanosized single-asperity and multi- asperity on alpha-Fe surface: Molecular dynamic simulations, WZ Xie and C Liu and DX Jiang and JF Jin, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 204, 106569 (2021). (DOI: 10.1016/j.ijmecsci.2021.106569) abstract

Correlations between the hierarchical spatial heterogeneity and the mechanical properties of metallic glasses, JQ Song and WQ Zhu and XD Wei, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 204, 106570 (2021). (DOI: 10.1016/j.ijmecsci.2021.106570) abstract

Slip length of branched hydrocarbon oils confined between iron surfaces, S Mehrnia and PF Pelz, JOURNAL OF MOLECULAR LIQUIDS, 336, 116589 (2021). (DOI: 10.1016/j.molliq.2021.116589) abstract

Effect of MnO content on slag structure and properties under different basicity conditions: A molecular dynamics study, SF Ma and KJ Li and JL Zhang and CH Jiang and ZS Bi and MM Sun and ZM Wang, JOURNAL OF MOLECULAR LIQUIDS, 336, 116304 (2021). (DOI: 10.1016/j.molliq.2021.116304) abstract

Molecular dynamics of dissolution of a 36-chain cellulose I beta microfibril at different temperatures above the critical pressure of water, JL Bregado and FW Tavares and AR Secchi and ISV Segtovich, JOURNAL OF MOLECULAR LIQUIDS, 336, 116271 (2021). (DOI: 10.1016/j.molliq.2021.116271) abstract

Zn-Fe Flower-like nanoparticles growth by gas condensation, H Lamsaf and V Lenzi and L Marques and L Rebouta and S Carvalho and LF Ballesteros and MA Cerqueira and JA Teixeira and L Pastrana and SV Calderon, MATERIALS LETTERS, 297, 129916 (2021). (DOI: 10.1016/j.matlet.2021.129916) abstract

Deep insight into the lithium transportation mechanism and lithium deintercalation study on epsilon-LiVOPO4 cathode material by atomistic simulation and first-principles method, YT Xie and QY Wang and KS Dai and M Shui and J Shu, JOURNAL OF POWER SOURCES, 503, 230061 (2021). (DOI: 10.1016/j.jpowsour.2021.230061) abstract

A novel growth model for depositing ultrananocrystalline diamond films in CH4/H-2 chemistry, Q Lin and SL Chen and Z Ji and ZW Huang and ZN Zhang and B Shen, SURFACE & COATINGS TECHNOLOGY, 419, 127280 (2021). (DOI: 10.1016/j.surfcoat.2021.127280) abstract

Coping with the stochasticity of collision cascades in Molecular Dynamics simulations, T Jarrin and A Jay and N Richard and A Hemeryck, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 500, 1-9 (2021). (DOI: 10.1016/j.nimb.2021.02.015) abstract

Shear band healing in amorphous materials by small-amplitude oscillatory shear deformation, NV Priezjev, JOURNAL OF NON-CRYSTALLINE SOLIDS, 566, 120874 (2021). (DOI: 10.1016/j.jnoncrysol.2021.120874) abstract

Interaction between parallel shear bands in a metallic glass, KE Avila and S Kuchemann and HM Urbassek, JOURNAL OF NON-CRYSTALLINE SOLIDS, 566, 120882 (2021). (DOI: 10.1016/j.jnoncrysol.2021.120882) abstract

Surface morphological effects on gas transport through nanochannels with atomically smooth walls, JH Qian and YH Li and HA Wu and FC Wang, CARBON, 180, 85-91 (2021). (DOI: 10.1016/j.carbon.2021.04.087) abstract

Recovery of thermal transport in atomic-layer-deposition-healed defective graphene, S So and JY Kim and D Kim and JH Lee, CARBON, 180, 77-84 (2021). (DOI: 10.1016/j.carbon.2021.04.098) abstract

The coalescence of incipient soot clusters, A Sharma and KM Mukut and SP Roy and E Goudeli, CARBON, 180, 215-225 (2021). (DOI: 10.1016/j.carbon.2021.04.065) abstract

Molecular dynamics investigation of membrane fouling in organic solvents, YQ Ma and S Velioglu and ZQ Yin and R Wang and JW Chew, JOURNAL OF MEMBRANE SCIENCE, 632, 119329 (2021). (DOI: 10.1016/j.memsci.2021.119329) abstract

Theoretical analysis of high strength and anti-buckling of three- dimensional carbon honeycombs under shear loading, S Zhang and YB Zhu and FC Wang and XY Liu and HA Wu and SN Luo, COMPOSITES PART B-ENGINEERING, 219, 108967 (2021). (DOI: 10.1016/j.compositesb.2021.108967) abstract

An atomistic study of defect energetics and diffusion with respect to composition and temperature in gamma U and gamma U-Mo alloys, G Park and B Beeler and MA Okuniewski, JOURNAL OF NUCLEAR MATERIALS, 552, 152970 (2021). (DOI: 10.1016/j.jnucmat.2021.152970) abstract

Elastic and plastic deformation behavior of helium nano-bubbled single crystal copper: An atomistic simulation study, A Neogi and H Askari and N Abdolrahim, JOURNAL OF NUCLEAR MATERIALS, 552, 152988 (2021). (DOI: 10.1016/j.jnucmat.2021.152988) abstract

Molecular dynamics simulation of structural and mechanical features of a Polymer-bonded explosive interface under tensile deformation, L Lv and ML Yang and Y Long and J Chen, APPLIED SURFACE SCIENCE, 557, 149823 (2021). (DOI: 10.1016/j.apsusc.2021.149823) abstract

Thermal properties of KCl-MgCl2 eutectic salt for high-temperature heat transfer and thermal storage system, JF Lu and SF Yang and ZZ Rong and GCQ Pan and J Ding and SL Liu and XL Wei and WL Wang, SOLAR ENERGY MATERIALS AND SOLAR CELLS, 228, 111130 (2021). (DOI: 10.1016/j.solmat.2021.111130) abstract

Gas generation mechanisms of bituminous coal under shear stress based on ReaxFF molecular dynamics simulation, J Wang and QL Hou and FG Zeng and GJ Guo, FUEL, 298, 120240 (2021). (DOI: 10.1016/j.fuel.2021.120240) abstract

Water on hydroxylated silica surfaces: Work of adhesion, interfacial entropy, and droplet wetting, C Bistafa and D Surblys and H Kusudo and Y Yamaguchi, JOURNAL OF CHEMICAL PHYSICS, 155, 064703 (2021). (DOI: 10.1063/5.0056718) abstract

Ultra-low thermal conductivity of nanoparticle chains: A nanoparticle based structure for thermoelectric applications, P Henadeera and N Samaraweera and C Ranasinghe and A Wijewardane, JOURNAL OF APPLIED PHYSICS, 130, 064301 (2021). (DOI: 10.1063/5.0060487) abstract

From atomistic tight-binding theory to macroscale drift-diffusion: Multiscale modeling and numerical simulation of uni-polar charge transport in (In,Ga)N devices with random fluctuations, M O'Donovan and D Chaudhuri and T Streckenbach and P Farrell and S Schulz and T Koprucki, JOURNAL OF APPLIED PHYSICS, 130, 065702 (2021). (DOI: 10.1063/5.0059014) abstract

Structure of the Water Molecule Layer between Ice and Amorphous/Crystalline Surfaces Based on Molecular Dynamics Simulations, S Uchida and K Fujiwara and M Shibahara, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 9601-9609 (2021). (DOI: 10.1021/acs.jpcb.1c03763) abstract

Wide range continuously tunable and fast thermal switching based on compressible graphene composite foams, TT Du and ZX Xiong and L Delgado and WZ Liao and J Peoples and R Kantharaj and PR Chowdhury and A Marconnet and XL Ruan, NATURE COMMUNICATIONS, 12, 4915 (2021). (DOI: 10.1038/s41467-021-25083-8) abstract

Fcc vs. hcp competition in colloidal hard-sphere nucleation: on their relative stability, interfacial free energy and nucleation rate, I Sanchez-Burgos and E Sanz and C Vega and JR Espinosa, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 19611-19626 (2021). (DOI: 10.1039/d1cp01784e) abstract

Asymmetric assembly of Lennard-Jones Janus dimers, S Safaei and C Todd and J Yarndley and S Hendy and GR Willmott, PHYSICAL REVIEW E, 104, 024602 (2021). (DOI: 10.1103/PhysRevE.104.024602) abstract

Molecular dynamics simulations to explore the structure and rheological properties of normal and hyperconcentrated airway mucus, AG Ford and XZ Cao and MJ Papanikolas and T Kato and RC Boucher and MR Markovetz and DB Hill and R Freeman and MG Forest, STUDIES IN APPLIED MATHEMATICS, 147, 1369-1387 (2021). (DOI: 10.1111/sapm.12433) abstract

Machine-learning integrated glassy defect from an intricate configurational-thermodynamic-dynamic space, ZY Yang and D Wei and A Zaccone and YJ Wang, PHYSICAL REVIEW B, 104, 064108 (2021). (DOI: 10.1103/PhysRevB.104.064108) abstract

Residual Guest-Assisted MOF-5 Powder Densification, B Zheng and K Gao and D Tian and WT Yao and L Zhang and LL Wang and JL Wang, INORGANIC CHEMISTRY, 60, 13419-13424 (2021). (DOI: 10.1021/acs.inorgchem.1c01738) abstract

Radiation Effects in the Crystalline-Amorphous SiOC Polymer-Derived Ceramics: Insights from Experiments and Molecular Dynamics Simulation, M Niu and HF Gao and ZH Zhao and HJ Wang and L Su and L Zhuang and SH Jia and A Navrotsky, ACS APPLIED MATERIALS & INTERFACES, 13, 40106-40117 (2021). (DOI: 10.1021/acsami.1c10917) abstract

Effect of Sodium Chloride on Internal Quasi-Liquid Layers in Ice I-h, ID Ribeiro and RGD Veiga and M de Koning, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 18526-18535 (2021). (DOI: 10.1021/acs.jpcc.1c05461) abstract

Crazing Reveals an Entanglement Network in Glassy Ring Polymers, JL Wang and T Ge, MACROMOLECULES, 54, 7500-7511 (2021). (DOI: 10.1021/acs.macromol.1c01080) abstract

Enhanced Evaporation of Ultrathin Water Films on Silicon-Terminated Si3N4 Nanopore Membranes, RK Liu and ZY Liu, LANGMUIR, 37, 10046-10051 (2021). (DOI: 10.1021/acs.langmuir.1c01212) abstract

Local structuring of diketopyrrolopyrrole (DPP)-based oligomers from molecular dynamics simulations, M Reisjalali and JJ Burgos-Marmol and R Manurung and A Troisi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 19693-19707 (2021). (DOI: 10.1039/d1cp03257g) abstract

Symmetry-derived structure directing agents for two-dimensional crystals of arbitrary colloids, NA Mahynski and VK Shen, SOFT MATTER, 17, 7853-7866 (2021). (DOI: 10.1039/d1sm00875g) abstract

Graphyne-3: a highly efficient candidate for separation of small gas molecules from gaseous mixtures, K Azizi and SMV Allaei and A Fathizadeh and A Sadeghi and M Sahimi, SCIENTIFIC REPORTS, 11, 16325 (2021). (DOI: 10.1038/s41598-021-95304-z) abstract

When More Is Less: Plastic Weakening of Single Crystalline Ag Nanoparticles by the Polycrystalline Au Shell, A Sharma and J Amodeo and N Gazit and YS Qi and O Thomas and E Rabkin, ACS NANO, 15, 14061-14070 (2021). (DOI: 10.1021/acsnano.1c02976) abstract

Development of Mg/Al/Si/O ReaxFF Parameters for Magnesium Aluminosilicate Glass Using an Artificial Neural Network-Assisted Genetic Algorithm, J Yeon and SC Chowdhury and CM Daksha and JW Gillespie, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 18380-18394 (2021). (DOI: 10.1021/acs.jpcc.1c01190) abstract

Topological Effects Near Order-Disorder Transitions in Symmetric Diblock Copolymer Melts, T Herschberg and JMY Carrillo and BG Sumpter and E Panagiotou and R Kumar, MACROMOLECULES, 54, 7492-7499 (2021). (DOI: 10.1021/acs.macromol.1c00780) abstract

How Does the Character of Glassy-Polymeric Cavitation Depend on Entanglement Density and the Local Poisson Ratio?, K Nan and P Abritta and RS Hoy, MACROMOLECULES, 54, 7347-7353 (2021). (DOI: 10.1021/acs.macromol.1c01128) abstract

Electric Charge-Induced Active Control of Nucleate and Rapid Film Boiling at the Nanoscale: a Molecular Perspective, DM Basavaraja and R Kumar and AK Das, LANGMUIR, 37, 10006-10019 (2021). (DOI: 10.1021/acs.langmuir.1c01144) abstract

Steered molecular dynamics and stability analysis on PAH dimerisation and condensation on fullerene and soot surfaces, HL Yuan and WJ Kong and J Xia, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 19590-19601 (2021). (DOI: 10.1039/d1cp01019k) abstract

Rheological properties of polymer chains at a copper oxide surface: Impact of the chain length, surface coverage, and grafted polymer shape, JGS Canchaya and G Clavier and S Garruchet and B Latour and N Martzel and J Devemy and F Goujon and A Dequidt and R Blaak and E Munch and P Malfreyt, PHYSICAL REVIEW E, 104, 024501 (2021). (DOI: 10.1103/PhysRevE.104.024501) abstract

Atomistic simulations of dislocation mobility in refractory high- entropy alloys and the effect of chemical short-range order, S Yin and YX Zuo and A Abu-Odeh and H Zheng and XG Li and J Ding and SP Ong and M Asta and RO Ritchie, NATURE COMMUNICATIONS, 12, 4873 (2021). (DOI: 10.1038/s41467-021-25134-0) abstract

Performance-Based Screening of Porous Materials for Carbon Capture, AH Farmahini and S Krishnamurthy and D Friedrich and S Brandani and L Sarkisov, CHEMICAL REVIEWS, 121, 10666-10741 (2021). (DOI: 10.1021/acs.chemrev.0c01266) abstract

Macromolecular Engineering and Additive Manufacturing of Poly(styrene-b-isobutylene-b-styrene), NF Shen and S Liu and P Kasbe and F Khabaz and JP Kennedy and WN Xu, ACS APPLIED POLYMER MATERIALS, 3, 4554-4562 (2021). (DOI: 10.1021/acsapm.1c00616) abstract

Defect evolution behaviors from single sulfur point vacancies to line vacancies in monolayer molybdenum disulfide, C Gao and XY Yang and M Jiang and LX Chen and ZW Chen and CV Singh, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 19525-19536 (2021). (DOI: 10.1039/d1cp02852a) abstract

Molecular dynamics study on the diffusion process of AuAgCuNiPd high- entropy alloy metallurgy induced by pulsed laser heating, G Lin and JW Guo and PF Ji, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 19482-19493 (2021). (DOI: 10.1039/d1cp02181h) abstract

Phonon magic angle in two-dimensional puckered homostructures, YF Zhang and M An and DX Song and AR Fan and DS Chen and HD Wang and WG Ma and X Zhang, JOURNAL OF MATERIALS CHEMISTRY C, 9, 12741-12750 (2021). (DOI: 10.1039/d1tc02451e) abstract

Ion correlations drive charge overscreening and heterogeneous nucleation at solid-aqueous electrolyte interfaces, SS Lee and A Koishi and IC Bourg and P Fenter, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2105154118 (2021). (DOI: 10.1073/pnas.2105154118) abstract

Atomistic modeling of plastic deformation in B2-FeAl/Al nanolayered composites, SJ Dong and XY Liu and CZ Zhou, JOURNAL OF MATERIALS SCIENCE, 56, 17080-17095 (2021). (DOI: 10.1007/s10853-021-06377-0) abstract

Study on durability of novel core-shell-structured La0.8Sr0.2Co0.2Fe0.8O3-delta@Gd0.2Ce0.8O1.9 composite materials for solid oxide fuel cell cathodes, D Li and XB Zhang and CY Liang and YM Jin and MY Fu and JL Yuan and YP Xiong, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 46, 28221-28231 (2021). (DOI: 10.1016/j.ijhydene.2021.06.031) abstract

Ionic Conductivity of Na3Al2P3O12 Glass Electrolytes Role of Charge Compensators, SR Keshri and S Ganisetti and R Kumar and A Gaddam and K Illath and TG Ajithkumar and S Balaji and K Annapurna and N Nasani and NMA Krishnan and AR Allu, INORGANIC CHEMISTRY, 60, 12893-12905 (2021). (DOI: 10.1021/acs.inorgchem.1c01280) abstract

Highly Heterogeneous Polarization and Solvation of Gold Nanoparticles in Aqueous Electrolytes, ZJ Li and VG Ruiz and M Kanduc and J Dzubiella, ACS NANO, 15, 13155-13165 (2021). (DOI: 10.1021/acsnano.1c02668) abstract

Position effects of the graphene-origami actuators on the rotation of a CNT nanomotor, K Cai and S Sun and J Shi and C Zhang and YY Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 18893-18898 (2021). (DOI: 10.1039/d1cp01950c) abstract

Metastable liquid properties and rapid crystal growth of Ti-Ni-Al alloy investigated by electrostatic levitation and molecular dynamics simulation, RL Xiao and Y Ruan and MJ Lin and JY Qin and H Li and L Hu and BB Wei, SCIENCE CHINA-TECHNOLOGICAL SCIENCES, 64, 2200-2210 (2021). (DOI: 10.1007/s11431-021-1859-1) abstract

Accelerated molecular dynamics simulations of dislocation climb in nickel, LTW Fey and AMZ Tan and TD Swinburne and D Perez and DR Trinkle, PHYSICAL REVIEW MATERIALS, 5, 083603 (2021). (DOI: 10.1103/PhysRevMaterials.5.083603) abstract

Anharmonic lattice dynamics of SnS across phase transition: A study using high-dimensional neural network potential, NC Ouyang and C Wang and ZZ Zeng and Y Chen, APPLIED PHYSICS LETTERS, 119, 061902 (2021). (DOI: 10.1063/5.0056317) abstract

Experimental and molecular dynamics studies of an ultra-fast sequential hydrogen plasma process for fabricating phosphorene-based sensors, M Rajabali and H Asgharyan and VF Naeini and A Boudaghi and B Zabihi and M Foroutan and S Mohajerzadeh, SCIENTIFIC REPORTS, 11, 16076 (2021). (DOI: 10.1038/s41598-021-95463-z) abstract

Interpolation method for crystals with many-body interactions, LA Mistryukova and NP Kryuchkov and VN Mantsevich and AV Sapelkin and SO Yurchenko, PHYSICAL REVIEW B, 104, 054108 (2021). (DOI: 10.1103/PhysRevB.104.054108) abstract

Quantifying multipoint ordering in alloys, JM Goff and BY Li and SB Sinnott and I Dabo, PHYSICAL REVIEW B, 104, 054109 (2021). (DOI: 10.1103/PhysRevB.104.054109) abstract

Molecular dynamics study on coupled ion transport in aluminum-doped cement-based materials, YM Tu and RJ Wen and Q Yu and J Cao and YH Ji and G Sas and L Elfgren, CONSTRUCTION AND BUILDING MATERIALS, 295, 123645 (2021). (DOI: 10.1016/j.conbuildmat.2021.123645) abstract

Molecular investigation on the adhesion and deformation behaviors of asphalt binder under nanoindentation, Z Du and XY Zhu and Y Yuan, CONSTRUCTION AND BUILDING MATERIALS, 295, 123683 (2021). (DOI: 10.1016/j.conbuildmat.2021.123683) abstract

Collapse transition of a heterogeneous polymer in a crowded medium, Y Jung and BY Ha, JOURNAL OF CHEMICAL PHYSICS, 155, 054902 (2021). (DOI: 10.1063/5.0056446) abstract

Translational-rotational coupling during the scattering of a frictional sphere from a flat surface, YR Wang and P Harrowell, JOURNAL OF CHEMICAL PHYSICS, 155, 054303 (2021). (DOI: 10.1063/5.0060000) abstract

Vapor sorption in binary polymer brushes: The effect of the polymer- polymer interface, LA Smook and GC Ritsema van Eck and S de Beer, JOURNAL OF CHEMICAL PHYSICS, 155, 054904 (2021). (DOI: 10.1063/5.0057065) abstract

Finite-size study of the athermal quasistatic yielding transition in structural glasses, D Richard and C Rainone and E Lerner, JOURNAL OF CHEMICAL PHYSICS, 155, 056101 (2021). (DOI: 10.1063/5.0053303) abstract

Examining normal modes as fundamental heat carriers in amorphous solids: The case of amorphous silicon, J Moon, JOURNAL OF APPLIED PHYSICS, 130, 055101 (2021). (DOI: 10.1063/5.0043597) abstract

Li+ and Oxidant Addition To Control Ionic and Electronic Conduction in Ionic Liquid-Functionalized Conjugated Polymers, D Rawlings and D Lee and J Kim and IB Magdau and G Pace and PM Richardson and EM Thomas and SPO Danielsen and SH Tolbert and TF Miller and R Seshadri and RA Segalman, CHEMISTRY OF MATERIALS, 33, 6464-6474 (2021). (DOI: 10.1021/acs.chemmater.1c01811) abstract

Theory and Simulations of Hybrid Networks, M Jacobs and HY Liang and AV Dobrynin, MACROMOLECULES, 54, 7337-7346 (2021). (DOI: 10.1021/acs.macromol.1c00774) abstract

Granular mechanics simulations of collisions between chondritic aggregates, P Umstatter and HM Urbassek, ASTRONOMY & ASTROPHYSICS, 652, A40 (2021). (DOI: 10.1051/0004-6361/202141581) abstract

Evaluating the thermal conductivity coefficient of polypropylene/graphene nanocomposites: A hierarchical investigation, M Ahmadi and S Rouhi and R Ansari, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART L-JOURNAL OF MATERIALS-DESIGN AND APPLICATIONS, 235, 2762-2770 (2021). (DOI: 10.1177/14644207211035415) abstract

Modeling of emergent memory and voltage spiking in ionic transport through angstrom-scale slits, P Robin and N Kavokine and L Bocquet, SCIENCE, 373, 687-+ (2021). (DOI: 10.1126/science.abf7923) abstract

Stern and Diffuse Layer Interactions during Ionic Strength Cycling, E Ma and J Kim and H Chang and PE Ohno and RJ Jodts and TF Miller and FM Geiger, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 18002-18014 (2021). (DOI: 10.1021/acs.jpcc.1c04836) abstract

Relations Between Dynamic Localization and Solute Diffusion in Polymers, RM Elder and DM Saylor, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 9372-9383 (2021). (DOI: 10.1021/acs.jpcb.1c05010) abstract

Molecular Simulations of Phase Equilibria and Transport Properties in a Model CO2-Expanded Lithium Perchlorate Electrolyte, ZA Piskulich and BB Laird, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 9341-9349 (2021). (DOI: 10.1021/acs.jpcb.1c05369) abstract

Topological Constraints with Optimal Length Promote the Formation of Chromosomal Territories at Weakened Degree of Phase Separation, JC Wei and H Tian and R Zhou and YF Shao and F Song and YQ Gao, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 9092-9101 (2021). (DOI: 10.1021/acs.jpcb.1c03523) abstract

Toughening and Crack Healing Mechanisms in Nanotwinned Diamond Composites with Various Polytypes, YP Zeng and Q Zhang and YJ Wang and JX Jiang and HZ Xing and XY Li, PHYSICAL REVIEW LETTERS, 127, 066101 (2021). (DOI: 10.1103/PhysRevLett.127.066101) abstract

Exploring the effect of temperature on microscopic heat transfer of liquid organics by molecular dynamics simulations, WQ Liu and F Yang and YC Jiao and H Yuan and H Zhou, JOURNAL OF MOLECULAR STRUCTURE, 1237, 130383 (2021). (DOI: 10.1016/j.molstruc.2021.130383) abstract

Effects of microstructure and temperature on the mechanical properties of nanocrystalline CoCrFeMnNi high entropy alloy under nanoscratching using molecular dynamics simulation, YM Qi and TW He and HM Xu and YD Hu and M Wang and ML Feng, JOURNAL OF ALLOYS AND COMPOUNDS, 871, 159516 (2021). (DOI: 10.1016/j.jallcom.2021.159516) abstract

Breaking through the strength-ductility trade-off in graphene reinforced Ti6Al4V composites, YJ Yang and MB Liu and SQ Zhou and WJ Ren and QH Zhou and L Shi, JOURNAL OF ALLOYS AND COMPOUNDS, 871, 159535 (2021). (DOI: 10.1016/j.jallcom.2021.159535) abstract

Structural evolution of a CuZr-based bulk metallic glass composite during cryogenic treatment observed by in-situ high-energy X-ray diffraction, P Xue and YJ Huang and S Pauly and FM Guo and Y Ren and SS Jiang and FY Guo and S Guo and HB Fan and ZL Ning and JF Sun, JOURNAL OF ALLOYS AND COMPOUNDS, 871, 159570 (2021). (DOI: 10.1016/j.jallcom.2021.159570) abstract

Quantifying the Effects of Monomer Segment Distributions on Ion Transport in Tapered Block Polymer Electrolytes, PM Ketkar and KH Shen and MD Fan and LM Hall and TH Epps, MACROMOLECULES, 54, 7590-7602 (2021). (DOI: 10.1021/acs.macromol.1c00941) abstract

Modeling the Ultrafast Electron Attachment Dynamics of Solvated Uracil, CS Anstoter and M DelloStritto and ML Klein and S Matsika, JOURNAL OF PHYSICAL CHEMISTRY A, 125, 6995-7003 (2021). (DOI: 10.1021/acs.jpca.1c05288) abstract

Machine-learning interatomic potential for W-Mo alloys, G Nikoulis and J Byggmastar and J Kioseoglou and K Nordlund and F Djurabekova, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 315403 (2021). (DOI: 10.1088/1361-648X/ac03d1) abstract

Molecular Dynamics Simulations of Ring Shapes on a Ring Fraction in Ring-Linear Polymer Blends, K Hagita and T Murashima, MACROMOLECULES, 54, 8043-8051 (2021). (DOI: 10.1021/acs.macromol.1c00656) abstract

Impacts of Polar Molecules of Crude Oil on Spontaneous Imbibition in Calcite Nanoslit: A Molecular Dynamics Simulation Study, S Wang and J Wang and HQ Liu and FN Liu, ENERGY & FUELS, 35, 13671-13686 (2021). (DOI: 10.1021/acs.energyfuels.1c01403) abstract

Modelling Amorphous Nanoporous Polymers Doped with an Ionic Liquid via an Adaptable Computational Procedure, B Demir and LF Dumee, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 60, 11893-11904 (2021). (DOI: 10.1021/acs.iecr.1c01972) abstract

Computational Tribochemistry: A Review from Classical and Quantum Mechanics Studies, HTT Ta and NV Tran and AK Tieu and HT Zhu and HB Yu and TD Ta, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 16875-16891 (2021). (DOI: 10.1021/acs.jpcc.1c03725) abstract

Nature of dynamic gradients, glass formation, and collective effects in ultrathin freestanding films, A Ghanekarade and AD Phan and KS Schweizer and DS Simmons, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2104398118 (2021). (DOI: 10.1073/pnas.2104398118) abstract

Gel breakdown in a formulated product via accumulated strain, A Clarke, SOFT MATTER, 17, 7893-7902 (2021). (DOI: 10.1039/d1sm00816a) abstract

Cross talk between endothelial and red blood cell glycocalyces via near-field flow, XZ Jiang and MS Goligorsky and KH Luo, BIOPHYSICAL JOURNAL, 120, 3180-3191 (2021). (DOI: 10.1016/j.bpj.2021.06.002) abstract

Strong Suppression of Thermal Conductivity in the Presence of Long Terminal Alkyl Chains in Low-Disorder Molecular Semiconductors, E Selezneva and A Vercouter and G Schweicher and V Lemaur and K Broch and A Antidormi and K Takimiya and V Coropceanu and JL Bredas and C Melis and J Cornil and H Sirringhaus, ADVANCED MATERIALS, 33, 2008708 (2021). (DOI: 10.1002/adma.202008708) abstract

3-Phonon Scattering Pathways for Vibrational Energy Transfer in Crystalline RDX, G Kumar and FG VanGessel and LB Munday and PW Chung, JOURNAL OF PHYSICAL CHEMISTRY A, 125, 7723-7734 (2021). (DOI: 10.1021/acs.jpca.1c03225) abstract

Enhancing elastic properties of single element amorphous solids through long-range interactions, J Moon and T Egami, APPLIED PHYSICS LETTERS, 119, 051901 (2021). (DOI: 10.1063/5.0056108) abstract

Hysteresis loop area scaling exponents in DNA unzipping by a periodic force: A Langevin dynamics simulation study, R Kapri, PHYSICAL REVIEW E, 104, 024401 (2021). (DOI: 10.1103/PhysRevE.104.024401) abstract

Mixed alkali-ion transport and storage in atomic-disordered honeycomb layered NaKNi2TeO6, T Masese and Y Miyazaki and J Rizell and GM Kanyolo and CY Chen and H Ubukata and K Kubota and K Sau and T Ikeshoji and ZD Huang and K Yoshii and T Takahashi and M Ito and H Senoh and J Hwang and A Alshehabi and K Matsumoto and T Matsunaga and K Fujii and M Yashima and M Shikano and C Tassel and H Kageyama and Y Uchimoto and R Hagiwara and T Saito, NATURE COMMUNICATIONS, 12, 4660 (2021). (DOI: 10.1038/s41467-021-24694-5) abstract

Wetting characteristics of polymer adhesives with different chain bending stiffness, WH Sha and JM Fu and FL Guo, HIGH PERFORMANCE POLYMERS, 33, 1220-1229 (2021). (DOI: 10.1177/09540083211035016) abstract

Emergence of structure in columns of grains and elastic loops, A Guerra and DP Holmes, SOFT MATTER, 17, 7662-7669 (2021). (DOI: 10.1039/d1sm00787d) abstract

Mechanical properties and thermal conductivity of newly introduced graphene-like borophanes: a reactive molecular dynamics study, JFN Dethan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 17009-17017 (2021). (DOI: 10.1039/d1cp01831k) abstract

Atomistic insights into heterogeneous reaction of hydrogen peroxide on mineral oxide particles, SD Yuan and SS Liu and XY Wang and H Zhang and SL Yuan, APPLIED SURFACE SCIENCE, 556, 149707 (2021). (DOI: 10.1016/j.apsusc.2021.149707) abstract

Diffusion of silver in titanium nitride: Insights from density functional theory and molecular dynamics, V Lenzi and A Cavaleiro and F Fernandes and L Marques, APPLIED SURFACE SCIENCE, 556, 149738 (2021). (DOI: 10.1016/j.apsusc.2021.149738) abstract

Strengthening effects of penetrating twin boundary and phase boundary in polycrystalline diamond, B Yang and K Tong and C Huang and ZP Qi and DQ Yin and Q Wei and ZS Zhao and XH Peng and N Hu, DIAMOND AND RELATED MATERIALS, 117, 108436 (2021). (DOI: 10.1016/j.diamond.2021.108436) abstract

Future Tail Tales: A Forward-Looking, Integrative Perspective on Tail Research, MJ Schwaner and ST Hsieh and I Braasch and S Bradley and CB Campos and CE Collins and CM Donatelli and FE Fish and OE Fitch and BE Flammang and BE Jackson and A Jusufi and PJ Mekdara and A Patel and BJ Swalla and M Vickaryous and CP McGowan, INTEGRATIVE AND COMPARATIVE BIOLOGY, 61, 521-537 (2021). (DOI: 10.1093/icb/icab082) abstract

Enhanced Recovery of Nanoconfined Oil in Tight Rocks Using Lean Gas (C2H6 and CO2) Injection, S Baek and IY Akkutlu, SPE JOURNAL, 26, 2018-2037 (2021). (DOI: 10.2118/195272-PA) abstract

Physics of surface vibrational resonances: pillared phononic crystals, metamaterials, and metasurfaces, Y Jin and Y Pennec and B Bonello and H Honarvar and L Dobrzynski and B Djafari-Rouhani and MI Hussein, REPORTS ON PROGRESS IN PHYSICS, 84, 086502 (2021). (DOI: 10.1088/1361-6633/abdab8) abstract

Dynamical Water Ingress and Dissolution at the Amorphous-Crystalline Cellulose Interface, YX Wang and A Kiziltas and AR Drews and S Tamrakar and P Blanchard and TR Walsh, BIOMACROMOLECULES, 22, 3884-3891 (2021). (DOI: 10.1021/acs.biomac.1c00690) abstract

Influence of Repeated Processing on Surface Morphology and Sub-surface Damage of Monocrystalline Nickel, J Ren and MR Hao and GX Liang and M Lv, RARE METAL MATERIALS AND ENGINEERING, 50, 2897-2904 (2021). abstract

A nanopump using carbon nanotube hetero-junction driven by symmetric temperature gradients, YK Jin and X Gao and K Zhang and ZG Li, PHYSICS OF FLUIDS, 33, 082001 (2021). (DOI: 10.1063/5.0055855) abstract

Importance of the catalytic effect of the substrate in the functionality of lubricant additives: the case of molybdenum dithiocarbamates, S Peeters and C Charrin and I Duron and S Loehle and B Thiebaut and MC Righi, MATERIALS TODAY CHEMISTRY, 21, 100487 (2021). (DOI: 10.1016/j.mtchem.2021.100487) abstract

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A Study of the Effects of Graphene Nanosheets on the Thermal Conductivity of Nanofluid (Argon-Graphene) Using Reverse Nonequilibrium Molecular Dynamics Method, H Loulijat and H Moustabchir, INTERNATIONAL JOURNAL OF THERMOPHYSICS, 42, 125 (2021). (DOI: 10.1007/s10765-021-02877-y) abstract

Structure and Glass Transition Temperature of Amorphous Dispersions of Model Pharmaceuticals with Nucleobases from Molecular Dynamics, C Cervinka and M Fulem, PHARMACEUTICS, 13, 1253 (2021). (DOI: 10.3390/pharmaceutics13081253) abstract

Temperature-Dependent Superplasticity and Strengthening in CoNiCrFeMn High Entropy Alloy Nanowires Using Atomistic Simulations, PK Tripathi and YC Chiu and S Bhowmick and YC Lo, NANOMATERIALS, 11, 2111 (2021). (DOI: 10.3390/nano11082111) abstract

Mechanical Behaviors of Si/CNT Core/Shell Nanocomposites under Tension: A Molecular Dynamics Analysis, JS Shim and GH Lee and CY Cui and HG Beom, NANOMATERIALS, 11, 1989 (2021). (DOI: 10.3390/nano11081989) abstract

Analysis on Microstructure-Property Linkages of Filled Rubber Using Machine Learning and Molecular Dynamics Simulations, T Kojima and T Washio and S Hara and M Koishi and N Amino, POLYMERS, 13, 2683 (2021). (DOI: 10.3390/polym13162683) abstract

Optical-Thermally Excited Graphene Resonant Mass Detection: A Molecular Dynamics Analysis, X Xiao and SC Fan and C Li and YJ Liu, NANOMATERIALS, 11, 1924 (2021). (DOI: 10.3390/nano11081924) abstract

Ballistic Heat Transport in Nanocomposite: The Role of the Shape and Interconnection of Nanoinclusions, P Desmarchelier and A Carre and K Termentzidis and A Tanguy, NANOMATERIALS, 11, 1982 (2021). (DOI: 10.3390/nano11081982) abstract

Strain Characterization in Two-Dimensional Crystals, SZ Feng and ZP Xu, MATERIALS, 14, 4460 (2021). (DOI: 10.3390/ma14164460) abstract

Adsorption on Ligand-Tethered Nanoparticles, M Borowko and T Staszewski, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 22, 8810 (2021). (DOI: 10.3390/ijms22168810) abstract

Towards modeling spatiotemporal processes in metal-organic frameworks, V Van Speybroeck and S Vandenhaute and AEJ Hoffman and SMJ Rogge, TRENDS IN CHEMISTRY, 3, 605-619 (2021). (DOI: 10.1016/j.trechm.2021.04.003) abstract

Molecular Dynamics Study of Bulk Properties of Polycrystalline NiTi, J Lee and YC Shin, METALS, 11, 1237 (2021). (DOI: 10.3390/met11081237) abstract

Molecular dynamics investigation of pull-in instability in graphene sheet under electrostatic and van der Waals forces, F Sha'bani and S Rash-Ahmadi, ADVANCES IN NANO RESEARCH, 11, 173-181 (2021). (DOI: 10.12989/anr.2021.11.2.173) abstract

Lees-Edwards boundary conditions for translation invariant shear flow: Implementation and transport properties, S Bindgen and F Weik and R Weeber and E Koos and P de Buyl, PHYSICS OF FLUIDS, 33, 083615 (2021). (DOI: 10.1063/5.0055396) abstract

Modification of short-range repulsive interactions in ReaxFF reactive force field for Fe-Ni-Al alloy*, HQ Chen and L Lang and SY Yi and JL Du and GD Liu and LX Liu and YF Wang and YH Wang and HQ Deng and EG Fu, CHINESE PHYSICS B, 30, 086110 (2021). (DOI: 10.1088/1674-1056/ac0901) abstract

Study on the evolution mechanism of subsurface defects in nickel-based single crystal alloy during atomic and close-to-atomic scale cutting, ZP Hao and ZZ Lou and YH Fan, JOURNAL OF MANUFACTURING PROCESSES, 68, 14-33 (2021). (DOI: 10.1016/j.jmapro.2021.07.013) abstract

Development of a New Sr-O Parameterization to Describe the Influence of SrO on Iron-Phosphate Glass Structural Properties Using Molecular Dynamics Simulations, P Goj and A Wajda and P Stoch, MATERIALS, 14, 4326 (2021). (DOI: 10.3390/ma14154326) abstract

Numerical investigation on subsurface damage in nanometric cutting of single-crystal silicon at elevated temperatures, CL Liu and X Chen and JY Ke and ZD She and JG Zhang and JF Xiao and JF Xu, JOURNAL OF MANUFACTURING PROCESSES, 68, 1060-1071 (2021). (DOI: 10.1016/j.jmapro.2021.06.040) abstract

Removal behavior of micropipe in 4H-SiC during micromachining, YH Huang and MC Wang and JM Li and FL Zhu, JOURNAL OF MANUFACTURING PROCESSES, 68, 888-897 (2021). (DOI: 10.1016/j.jmapro.2021.06.020) abstract

On Incipient Plasticity of InP Crystal: A Molecular Dynamics Study, D Chrobak and G Ziolkowski and A Chrobak, MATERIALS, 14, 4157 (2021). (DOI: 10.3390/ma14154157) abstract

Nested sampling for materials, LB Partay and G Csanyi and N Bernstein, EUROPEAN PHYSICAL JOURNAL B, 94, 159 (2021). (DOI: 10.1140/epjb/s10051-021-00172-1) abstract

Effect of the potential function and strain rate on mechanical behavior of the single crystal Ni-based alloys: A molecular dynamics study*, Q Yin and YD Lian and RH Wu and LQ Gao and SQ Chen and ZX Wen, CHINESE PHYSICS B, 30, 080204 (2021). (DOI: 10.1088/1674-1056/abff22) abstract

The physics of cement cohesion, A Goyal and I Palaia and K Ioannidou and FJ Ulm and H van Damme and RJM Pellenq and E Trizac and E Del Gado, SCIENCE ADVANCES, 7, eabg5882 (2021). (DOI: 10.1126/sciadv.abg5882) abstract

Densely Packed Tethered Polymer Nanoislands: A Simulation Study, N Chen and O Davydovich and C McConnell and A Sidorenko and PB Moore, POLYMERS, 13, 2570 (2021). (DOI: 10.3390/polym13152570) abstract

Atomic-scale investigation of creep behavior and deformation mechanism in nanocrystalline FeCrAl alloys, H Yao and TZ Ye and WS Yu and PF Wang and JM Wu and YW Wu and P Chen, MATERIALS & DESIGN, 206, 109766 (2021). (DOI: 10.1016/j.matdes.2021.109766) abstract

Molecular dynamics simulations of nanoscale boiling on mesh-covered surfaces, S Ahmad and W Deng and HQ Liu and SA Khan and JT Chen and JY Zhao, APPLIED THERMAL ENGINEERING, 195, 117183 (2021). (DOI: 10.1016/j.applthermaleng.2021.117183) abstract

Hierarchical kirigami-inspired graphene and carbon nanotube metamaterials: Tunability of thermo-mechanic properties, J Cai and A Akbarzadeh, MATERIALS & DESIGN, 206, 109811 (2021). (DOI: 10.1016/j.matdes.2021.109811) abstract

A study of crystallography of alpha precipitates in a Ti-8 wt% Fe alloy, YS Zhang and JY Zhang and WZ Zhang, MATERIALS CHARACTERIZATION, 178, 111193 (2021). (DOI: 10.1016/j.matchar.2021.111193) abstract

Reaction pathway analysis for the contraction of 4H-SiC partial- dislocations pair in the vicinity of surface, A Hirano and H Sakakima and A Hatano and S Izumi, JAPANESE JOURNAL OF APPLIED PHYSICS, 60, 085502 (2021). (DOI: 10.35848/1347-4065/ac1126) abstract

Tunable local and global piezopotential properties of graded InGaN nanowires, J Zhang, NANO ENERGY, 86, 106125 (2021). (DOI: 10.1016/j.nanoen.2021.106125) abstract

Origins of size effects in initially dislocation-free single-crystal silver micro- and nanocubes, C Griesbach and SJ Jeon and DF Rojas and M Ponga and S Yazdi and S Pathak and N Mara and EL Thomas and R Thevamaran, ACTA MATERIALIA, 214, 117020 (2021). (DOI: 10.1016/j.actamat.2021.117020) abstract

Screw dislocation impingement and slip transfer at fcc-bcc semicoherent interfaces, XY Liu and L Capolungo and A Hunter, SCRIPTA MATERIALIA, 201, 113977 (2021). (DOI: 10.1016/j.scriptamat.2021.113977) abstract

Recreating the shear band evolution in nanoscale metallic glass by mimicking the atomistic rolling deformation: a molecular dynamics study, KV Reddy and S Pal, JOURNAL OF MOLECULAR MODELING, 27, 220 (2021). (DOI: 10.1007/s00894-021-04841-x) abstract

Modelling the sputtering and reflection from a beryllium surface: atomistic analysis, S Shermukhamedov and L Chen and R Nazmutdinov and A Kaiser and M Probst, NUCLEAR FUSION, 61, 086013 (2021). (DOI: 10.1088/1741-4326/ac044e) abstract

Molecular Dynamics Simulation on Collision Frictional Properties of a Molybdenum Disulfide (MoS2) Film in Microgravity Environment, RT Tong and B Han and X Zhang and T Zhang and QR Zeng and G Liu, MICROGRAVITY SCIENCE AND TECHNOLOGY, 33, 47 (2021). (DOI: 10.1007/s12217-021-09896-2) abstract

Designing graphene origami structures with a giant isotropic negative coefficient of thermal expansion, DT Ho and U Schwingenschlogl, EXTREME MECHANICS LETTERS, 47, 101357 (2021). (DOI: 10.1016/j.eml.2021.101357) abstract

Time-temperature superposition for cavitation resistance of metals with nonequilibrium vacancy concentrations, S Adibi and JW Wilkerson, EXTREME MECHANICS LETTERS, 47, 101350 (2021). (DOI: 10.1016/j.eml.2021.101350) abstract

Molecular dynamics simulations for initial formation process of polycyclic aromatic hydrocarbons in n-hexane and cyclohexane combustion, H Hirai, CHEMICAL PHYSICS, 548, 111225 (2021). (DOI: 10.1016/j.chemphys.2021.111225) abstract

Machine-learning interatomic potentials for materials science, Y Mishin, ACTA MATERIALIA, 214, 116980 (2021). (DOI: 10.1016/j.actamat.2021.116980) abstract

Atomic insights on intermixing of nanoscale nitride multilayer triggered by nanoindentation, Z Chen and YH Zheng and L Lofler and M Bartosik and GK Nayak and O Renk and D Holec and PH Mayrhofer and ZL Zhang, ACTA MATERIALIA, 214, 117004 (2021). (DOI: 10.1016/j.actamat.2021.117004) abstract

Bridging microstructure and crystallography with the micromechanics of cleavage fracture in a lamellar pearlitic steel, RK Barik and A Ghosh and MB Sk and S Biswal and A Dutta and D Chakrabarti, ACTA MATERIALIA, 214, 116988 (2021). (DOI: 10.1016/j.actamat.2021.116988) abstract

Analytical Models for Predicting the Nonlinear Stress-Strain Relationships and Behaviors of Two-Dimensional Carbon Materials, ZX Xiong and T Zhang and XY Li, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 88, 081005 (2021). (DOI: 10.1115/1.4050689) abstract

Shear-strain induced structural relaxation of Cu Sigma 3 110(112) symmetric tilt grain boundary: The role of foreign atoms and temperature, Y Li and HT Xue and X Zhou and FL Tang and XY Li and JQ Ren and XF Lu, CURRENT APPLIED PHYSICS, 28, 19-25 (2021). (DOI: 10.1016/j.cap.2021.04.024) abstract

Wettability of a surface engraved with the periodic nanoscale trenches: Effects of geometry and pressure, ZQ Zhang and MD Zhao and Y Ahn and J Jang, JOURNAL OF MOLECULAR LIQUIDS, 335, 116276 (2021). (DOI: 10.1016/j.molliq.2021.116276) abstract

Molecular dynamics study on viscosities of sub/supercritical n-decane, n-undecane and n-dodecane, XM Yang and ML Zhang and Y Gao and JX Cui and BY Cao, JOURNAL OF MOLECULAR LIQUIDS, 335, 116180 (2021). (DOI: 10.1016/j.molliq.2021.116180) abstract

Ab-initio simulation studies of chromium solvation in molten fluoride salts, N Winner and H Williams and RO Scarlat and M Asta, JOURNAL OF MOLECULAR LIQUIDS, 335, 116351 (2021). (DOI: 10.1016/j.molliq.2021.116351) abstract

Exchange dynamics of molecules at the fluid-solid interface determining the diffusion rate in nanopores, Q Wang and L Liu and L Han and C Liu and Y Liu, JOURNAL OF MOLECULAR LIQUIDS, 335, 116030 (2021). (DOI: 10.1016/j.molliq.2021.116030) abstract

Recent advances of molecular dynamics simulations in nanotribology, I Srivastava and A Kotia and SK Ghosh and MKA Ali, JOURNAL OF MOLECULAR LIQUIDS, 335, 116154 (2021). (DOI: 10.1016/j.molliq.2021.116154) abstract

Anomalies in the dynamics of a metallic glass-forming liquid under super-high pressure, H Kang and SD Feng and ZJ Li and SP Pan and LM Wang, JOURNAL OF MOLECULAR LIQUIDS, 335, 116138 (2021). (DOI: 10.1016/j.molliq.2021.116138) abstract

Influence of graphite crystalline orientation on the carbon dissolution reaction in liquid iron: A ReaxFF molecular dynamics simulation study, CH Jiang and JL Zhang and KJ Li and W Liang and ZS Bi, JOURNAL OF MOLECULAR LIQUIDS, 335, 115688 (2021). (DOI: 10.1016/j.molliq.2021.115688) abstract

A molecular dynamics study of the effect of functional groups and side chain on adsorption of alcoholic surfactant and interfacial thermal transport, YT Guo and D Surblys and H Matsubara and T Ohara, JOURNAL OF MOLECULAR LIQUIDS, 335, 116243 (2021). (DOI: 10.1016/j.molliq.2021.116243) abstract

Nonequilibrium thermomechanics of Gaussian phase packet crystals: Application to the quasistatic quasicontinuum method, P Gupta and M Ortiz and DM Kochmann, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 153, 104495 (2021). (DOI: 10.1016/j.jmps.2021.104495) abstract

Molecular dynamics simulation of shock-induced structural change and permanent densification of silica glass: The effect of initial density, YF Xie and F Feng and YJ Li and ZQ Hu and JL Shao and Y Mei, MECHANICS OF MATERIALS, 159, 103913 (2021). (DOI: 10.1016/j.mechmat.2021.103913) abstract

Focus on the deformation mechanism at the interfacial layer in nano- reinforced polymers: A molecular dynamics study of silica-poly (methyl methacrylate) nano-composite, F Bedoui and A Jaramillo-Botero and TA Pascal and WA Goddard, MECHANICS OF MATERIALS, 159, 103903 (2021). (DOI: 10.1016/j.mechmat.2021.103903) abstract

Microelasticity model of random alloys. Part II: displacement and stress correlations, PA Geslin and A Rida and D Rodney, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 153, 104480 (2021). (DOI: 10.1016/j.jmps.2021.104480) abstract

Microelasticity model of random alloys. Part I: mean square displacements and stresses, PA Geslin and D Rodney, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 153, 104479 (2021). (DOI: 10.1016/j.jmps.2021.104479) abstract

On the texture and superstructure formation in Ti-TiAl3-Al MIL composites, YY Emurlaeva and IV Ivanov and DV Lazurenko and TS Ogneva and PW Chen and Q Zhou and AA Bataev and AA Ruktuev and S Tanaka and IA Bataev, INTERMETALLICS, 135, 107231 (2021). (DOI: 10.1016/j.intermet.2021.107231) abstract

Effect of hydrogen- and oxygen-containing heterogeneities on the tensile strength of solid and molten aluminum, PN Mayer and AE Mayer, COMPUTATIONAL MATERIALS SCIENCE, 196, 110563 (2021). (DOI: 10.1016/j.commatsci.2021.110563) abstract

A novel theoretical model for predicting the optimum number of layers of multiwall carbon nanotube for reinforcing iron and molecular dynamics investigation of the failure mechanism of multi-grained matrix, R Ishraaq and M Rashid and SM Nahid, COMPUTATIONAL MATERIALS SCIENCE, 196, 110558 (2021). (DOI: 10.1016/j.commatsci.2021.110558) abstract

Accelerated molecular dynamics simulation of vacancy diffusion in substitutional alloy with collective variable-driven hyperdynamics, H Ebina and S Fukuhara and Y Shibuta, COMPUTATIONAL MATERIALS SCIENCE, 196, 110577 (2021). (DOI: 10.1016/j.commatsci.2021.110577) abstract

Study on hydrogen-affected interaction between dislocation and grain boundary by MD simulation, JW Chen and YX Zhu and MS Huang and L Zhao and S Liang and ZH Li, COMPUTATIONAL MATERIALS SCIENCE, 196, 110562 (2021). (DOI: 10.1016/j.commatsci.2021.110562) abstract

Surface stress of gold nanoparticles revisited, D Holec and L Lofler and GA Zickler and D Vollath and FD Fischer, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 224, 111044 (2021). (DOI: 10.1016/j.ijsolstr.2021.111044) abstract

A novel rotation transmission nano-system based on Carbon@Boron- Nitride@Carbon heterogeneous nanotubes: A molecular dynamics study, P Zheng and WG Jiang and YW Lin and YJ Chen and QH Qin and DS Li, COMPUTATIONAL MATERIALS SCIENCE, 196, 110517 (2021). (DOI: 10.1016/j.commatsci.2021.110517) abstract

Mechanical properties of PtS2 monolayer with rectangular defects: A molecular dynamics study, X Chang and YY Ji and HC Li, COMPUTATIONAL MATERIALS SCIENCE, 196, 110552 (2021). (DOI: 10.1016/j.commatsci.2021.110552) abstract

Atomic stick-slip behaviors and anisotropic deformations on a rough surface during GaN wafer polishing: A simulation study, VT Nguyen and TH Fang, THIN SOLID FILMS, 731, 138744 (2021). (DOI: 10.1016/j.tsf.2021.138744) abstract

Molecular dynamics simulation of AFM tip-based hot scratching of nanocrystalline GaAs, PF Fan and S Goel and XC Luo and YD Yan and YQ Geng and Y He and YZ Wang, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 130, 105832 (2021). (DOI: 10.1016/j.mssp.2021.105832) abstract

New interaction potentials for alkaline earth silicate and borate glasses, YT Shih and S Sundararaman and S Ispas and LP Huang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 565, 120853 (2021). (DOI: 10.1016/j.jnoncrysol.2021.120853) abstract

Multiple structural factors to influence the dynamics of icosahedral clusters in the Al90Sm10 super-cooled metallic liquid, X Luo and XG Zhang and SP Pan and XF Niu and JW Qiao and KK Song and WM Wang and JY Qin, JOURNAL OF NON-CRYSTALLINE SOLIDS, 565, 120848 (2021). (DOI: 10.1016/j.jnoncrysol.2021.120848) abstract

Dislocation nucleation and segregation under adhesive contact of a nano-asperity coating on a crystalline solid, ST Choi and NT Mai and VP Nguyen, EUROPEAN JOURNAL OF MECHANICS A-SOLIDS, 89, 104311 (2021). (DOI: 10.1016/j.euromechsol.2021.104311) abstract

Investigating mechanical properties and thermal conductivity of 2D carbon-based materials by computational experiments, LFC Pereira, COMPUTATIONAL MATERIALS SCIENCE, 196, 110493 (2021). (DOI: 10.1016/j.commatsci.2021.110493) abstract

On the migration of 332 (110) tilt grain boundary in bcc metals and further nucleation of 112 twin, N Kvashin and A Ostapovets and N Anento and A Serra, COMPUTATIONAL MATERIALS SCIENCE, 196, 110509 (2021). (DOI: 10.1016/j.commatsci.2021.110509) abstract

Molecular dynamics simulation of the production of hollow silver nanoparticles under ultrafast laser irradiation, CC Jiang and YJ Mo and H Wang and RH Li and M Huang and SJ Jiang, COMPUTATIONAL MATERIALS SCIENCE, 196, 110545 (2021). (DOI: 10.1016/j.commatsci.2021.110545) abstract

LAMMPS implementation of rapid artificial neural network derived interatomic potentials, D Dickel and M Nitol and CD Barrett, COMPUTATIONAL MATERIALS SCIENCE, 196, 110481 (2021). (DOI: 10.1016/j.commatsci.2021.110481) abstract

Nanomechanical characteristics of trapped oil droplets with nanoparticles: A molecular dynamics simulation, YH Chang and SB Xiao and YQ Fu and X Wang and ZL Zhang and JY He, JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING, 203, 108649 (2021). (DOI: 10.1016/j.petrol.2021.108649) abstract

Ionic liquid electrospray behavior in a hybrid emitter electrospray thruster, JR Zhang and GBA Cai and A Shahzad and XH Liu and WZ Wang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 175, 121369 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121369) abstract

Molecular Insights into Water Vapor Adsorption and Interfacial Moisture Stability of Hybrid Perovskites for Robust Optoelectronics, SC Lin and C Chen and LL Zhao and MC Wang and JF Wang and HH Zhou and CY Zhao, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 175, 121334 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121334) abstract

How wettability affects boiling heat transfer: A three-dimensional analysis with surface potential energy, P Bai and LP Zhou and XN Huang and XZ Du, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 175, 121391 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121391) abstract

Sparse machine learning assisted deep computational insights on the mechanical properties of graphene with intrinsic defects and doping, KK Gupta and T Mukhopadhyay and A Roy and L Roy and S Dey, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 155, 110111 (2021). (DOI: 10.1016/j.jpcs.2021.110111) abstract

ReaxFF molecular dynamics study on pyrolysis of bicyclic compounds for aviation fuel, A Lele and H Kwon and K Ganeshan and Y Xuan and ACT van Duin, FUEL, 297, 120724 (2021). (DOI: 10.1016/j.fuel.2021.120724) abstract

Effects of initial temperature on the damage of GaN during nanogrinding, CY Zhang and XG Guo and S Yuan and ZG Dong and RK Kang, APPLIED SURFACE SCIENCE, 556, 149771 (2021). (DOI: 10.1016/j.apsusc.2021.149771) abstract

Study using ReaxFF-MD on the CMP process of fused glass in pure H2O/aqueous H2O2, XG Guo and JX Huang and S Yuan and RK Kang and DM Guo, APPLIED SURFACE SCIENCE, 556, 149756 (2021). (DOI: 10.1016/j.apsusc.2021.149756) abstract

Molecular dynamics simulation of the effect of wax molecules on methane hydrate formation, QY Liao and BH Shi and S Li and SF Song and YC Chen and JJ Zhang and HY Yao and QP Li and J Gong, FUEL, 297, 120778 (2021). (DOI: 10.1016/j.fuel.2021.120778) abstract

Constant speed penetration into granular materials: drag forces from the quasistatic to inertial regime, LK Roth, GRANULAR MATTER, 23, 54 (2021). (DOI: 10.1007/s10035-021-01106-5) abstract

Radiation damage buildup and basal vacancy cluster formation in hcp zirconium: A molecular dynamics study, JT Tian and QJ Feng and J Zheng and X Liu and W Zhou, JOURNAL OF NUCLEAR MATERIALS, 551, 152920 (2021). (DOI: 10.1016/j.jnucmat.2021.152920) abstract

Ultrafast diffusion of overpressurized gas filled nanobubbles in UO2, A Antropov and V Stegailov, JOURNAL OF NUCLEAR MATERIALS, 551, 152942 (2021). (DOI: 10.1016/j.jnucmat.2021.152942) abstract

Effect of Internal Architecture on the Assembly of Soft Particles at Fluid Interfaces, J Vialetto and F Camerin and F Grillo and SN Ramakrishna and L Rovigatti and E Zaccarelli and L Isa, ACS NANO, 15, 13105-13117 (2021). (DOI: 10.1021/acsnano.1c02486) abstract

Atomistic Insights on the Full Operation Cycle of a HfO2-Based Resistive Random Access Memory Cell from Molecular Dynamics, ML Urquiza and MM Islam and ACT van Duin and X Cartoixa and A Strachan, ACS NANO, 15, 12945-12954 (2021). (DOI: 10.1021/acsnano.1c01466) abstract

Influence of diluent concentration in localized high concentration electrolytes: elucidation of hidden diluent-Li+ interactions and Li+ transport mechanism, SP Beltran and X Cao and JG Zhang and PZ El-Khoury and PB Balbuena, JOURNAL OF MATERIALS CHEMISTRY A, 9, 17459-17473 (2021). (DOI: 10.1039/d1ta04737j) abstract

Friction on incommensurate substrates: Role of anharmonicity and defects, S Amiri and CA Volkert and RLC Vink, PHYSICAL REVIEW E, 104, 014802 (2021). (DOI: 10.1103/PhysRevE.104.014802) abstract

On the Real-Time Atomistic Deformation of the CoNiCrFeMn High-Entropy Alloy with Gradient Structures, R Mohammadzadeh and A Heidarzadeh, PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE, 218, 2100336 (2021). (DOI: 10.1002/pssa.202100336) abstract

Exploring the crystallization path of lithium disilicate through metadynamics simulations, F Lodesani and F Tavanti and MC Menziani and K Maeda and Y Takato and S Urata and A Pedone, PHYSICAL REVIEW MATERIALS, 5, 075602 (2021). (DOI: 10.1103/PhysRevMaterials.5.075602) abstract

Nanotwinning and tensile behavior in cold-welded high-entropy-alloy nanowires, Y Cui and Y Toku and Y Ju, NANOTECHNOLOGY, 32, 315716 (2021). (DOI: 10.1088/1361-6528/abf7eb) abstract

Atomic-scale simulation of nanojoining of Cu-Ag core-shell nanowires, RR Fang and LJ Guo and W Wang and CF Hou and H Li, PHYSICS LETTERS A, 405, 127425 (2021). (DOI: 10.1016/j.physleta.2021.127425) abstract

A simulation study on the effect of nanoparticle size on the glass transition temperature of polymer nanocomposites, RAA Khan and HK Qi and JH Huang and MB Luo, SOFT MATTER, 17, 8095-8104 (2021). (DOI: 10.1039/d1sm00843a) abstract

Robust, Multi-Length-Scale, Machine Learning Potential for Ag-Au Bimetallic Alloys from Clusters to Bulk Materials, CM Andolina and M Bon and D Passerone and WA Saidi, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 17438-17447 (2021). (DOI: 10.1021/acs.jpcc.1c04403) abstract

Molecular dynamics study on structural and atomic evolution between Au and Ni nanoparticles through coalescence, BQ Li and J Li and XQ Su and YM Cui, SCIENTIFIC REPORTS, 11, 15432 (2021). (DOI: 10.1038/s41598-021-94822-0) abstract

Moisture uptake in nanocellulose: the effects of relative humidity, temperature and degree of crystallinity, M Garg and V Apostolopoulou- Kalkavoura and M Linares and T Kaldeus and E Malmstrom and L Bergstrom and I Zozoulenko, CELLULOSE, 28, 9007-9021 (2021). (DOI: 10.1007/s10570-021-04099-9) abstract

High-temperature decomposition of amorphous and crystalline cellulose: reactive molecular simulations, A Paajanen and A Rinta-Paavola and J Vaari, CELLULOSE, 28, 8987-9005 (2021). (DOI: 10.1007/s10570-021-04084-2) abstract

Characterizing the Microstructure of Separators in Lithium Batteries and Their Effects on Dendritic Growth, A Cannon and EM Ryan, ACS APPLIED ENERGY MATERIALS, 4, 7848-7861 (2021). (DOI: 10.1021/acsaem.1c00144) abstract

Random-batch list algorithm for short-range molecular dynamics simulations, JY Liang and ZL Xu and Y Zhao, JOURNAL OF CHEMICAL PHYSICS, 155, 044108 (2021). (DOI: 10.1063/5.0056515) abstract

Strengthening Cu/Ni nanolayered composites by introducing thin Ag interlayers: A molecular dynamics simulation study, YD Wang and JJ Li, JOURNAL OF APPLIED PHYSICS, 130, 045109 (2021). (DOI: 10.1063/5.0052978) abstract

Modeling of Wetting Transition of Liquid Metals on Organic Liquid Surfaces, EL Ni and T Li and Y Ruan and YJ Ma and YF Wang and YY Jiang and H Li, LANGMUIR, 37, 9429-9438 (2021). (DOI: 10.1021/acs.langmuir.1c01092) abstract

From collections of independent, mindless robots to flexible, mobile, and directional superstructures, JF Boudet and J Lintuvuori and C Lacouture and T Barois and A Deblais and K Xie and S Cassagnere and B Tregon and DB Bruckner and JC Baret and H Kellay, SCIENCE ROBOTICS, 6, eabd0272 (2021). (DOI: 10.1126/scirobotics.abd0272) abstract

Toward a systematic discovery of artificial functional magnetic materials, L Botsch and PD Esquinazi and C Bundesmann and D Spemann, PHYSICAL REVIEW B, 104, 014428 (2021). (DOI: 10.1103/PhysRevB.104.014428) abstract

Adsorption of xanthate from aqueous solution by multilayer graphene oxide: an experimental and molecular dynamics simulation study, L Li and M He and YF Feng and HB Wei and XF You and H Yu and QB Wang and JX Wang, ADVANCED COMPOSITES AND HYBRID MATERIALS, 4, 725-732 (2021). (DOI: 10.1007/s42114-021-00310-4) abstract

Neural evolution structure generation: High entropy alloys, CGT Feugmo and K Ryczko and A Anand and CV Singh and I Tamblyn, JOURNAL OF CHEMICAL PHYSICS, 155, 044102 (2021). (DOI: 10.1063/5.0049000) abstract

Structural origin of thermal shrinkage in soda-lime silicate glass below the glass transition temperature: A theoretical investigation by microsecond timescale molecular dynamics simulations, M Shimizu and T Murota and S Urata and Y Takato and Y Hamada and A Koike and Y Shimotsuma and K Fujita and K Miura, JOURNAL OF CHEMICAL PHYSICS, 155, 044501 (2021). (DOI: 10.1063/5.0056464) abstract

Interfacial stiffness of nematic-smectic B interface in Gay-Berne liquid crystals using capillary wave theory, J Kaur and D Deb, JOURNAL OF CHEMICAL PHYSICS, 155, 044901 (2021). (DOI: 10.1063/5.0049498) abstract

Molecular dynamics simulations of thermodynamics and shape memory effect in CNT-epoxy nanocomposites, W Jian and XD Wang and HB Lu and D Lau, COMPOSITES SCIENCE AND TECHNOLOGY, 211, 108849 (2021). (DOI: 10.1016/j.compscitech.2021.108849) abstract

Room-Temperature Plasticity of a Nanosized GaN Crystal, M Fujikane and S Nagao and D Chrobak and T Yokogawa and R Nowak, NANO LETTERS, 21, 6425-6431 (2021). (DOI: 10.1021/acs.nanolett.1c00773) abstract

Molecular Insights on the Wetting Behavior of a Surface Corrugated with Nanoscale Domed Pillars, LY Bai and K Kim and MY Ha and Y Ahn and J Jang, LANGMUIR, 37, 9336-9345 (2021). (DOI: 10.1021/acs.langmuir.0c03517) abstract

Phase distribution including a bubblelike region in supercritical fluid, JL Xu and Y Wang and XJ Ma, PHYSICAL REVIEW E, 104, 014142 (2021). (DOI: 10.1103/PhysRevE.104.014142) abstract

Local Electric Fields in Aqueous Electrolytes, CI Drexler and OM Cracchiolo and RL Myers and HI Okur and AL Serrano and SA Corcelli and PS Cremer, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 8484-8493 (2021). (DOI: 10.1021/acs.jpcb.1c03257) abstract

Thermodynamics of Hydration from the Perspective of the Molecular Quasichemical Theory of Solutions, DN Asthagiri and ME Paulaitis and LR Pratt, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 8294-8304 (2021). (DOI: 10.1021/acs.jpcb.1c04182) abstract

Size conservation emerges spontaneously in biomolecular condensates formed by scaffolds and surfactant clients, I Sanchez-Burgos and JA Joseph and R Collepardo-Guevara and JR Espinosa, SCIENTIFIC REPORTS, 11, 15241 (2021). (DOI: 10.1038/s41598-021-94309-y) abstract

Oxygen adsorption on high-index faceted Pt nanoparticles, WY Lin and R Huang and L Li and YH Wen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 17323-17328 (2021). (DOI: 10.1039/d1cp02629a) abstract

Transition between Hall-Petch and inverse Hall-Petch behavior in nanocrystalline silicon carbide, SZ Chavoshi and PS Branicio and Q An, PHYSICAL REVIEW MATERIALS, 5, 073606 (2021). (DOI: 10.1103/PhysRevMaterials.5.073606) abstract

Molecular-level investigation on the spallation of polyurea, MAN Dewapriya and RE Miller, MRS COMMUNICATIONS, 11, 532-538 (2021). (DOI: 10.1557/s43579-021-00073-5) abstract

Distortion of a polycrystalline Al bar in a vice fixture: molecular dynamics analysis of grain movement and rotation, VH Vardanyan and BS Linke and HM Urbassek, INTERNATIONAL JOURNAL OF ADVANCED MANUFACTURING TECHNOLOGY, 117, 147-158 (2021). (DOI: 10.1007/s00170-021-07641-y) abstract

Molecular dynamics study on the viscosity of glass-forming systems near and below the glass transition temperature, YM Zhang and LP Huang and YF Shi, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 6227-6241 (2021). (DOI: 10.1111/jace.18006) abstract

Topological hardening through oxygen triclusters in calcium aluminosilicate glasses, RS Welch and KH Lee and CJ Wilkinson and M Ono and CB Bragatto and JC Mauro, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 6183-6193 (2021). (DOI: 10.1111/jace.18032) abstract

Argon cluster-ion sputter yield: Molecular dynamics simulations on silicon and equation for estimating total sputter yield, PJ Cumpson and M Jaskiewicz and WK Kim, SURFACE AND INTERFACE ANALYSIS (2021). (DOI: 10.1002/sia.6996) abstract

Effect of Vanadium Oxide on the Structure and Li-Ion Conductivity of Lithium Silicate Glasses, A Gaddam and AR Allu and S Ganisetti and HR Fernandes and GE Stan and CC Negrila and AP Jamale and F Mear and L Montagne and JMF Ferreira, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 16843-16857 (2021). (DOI: 10.1021/acs.jpcc.1c05059) abstract

Effects of Welding Parameter on Atom-Scale Interfacial Diffusion Behavior of Al/Cu Dissimilar Friction Stir Welding, QH Li and ZB Dong and SD Ji and LS Yang and CC Tao and SZ Zhou and GX Hu, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 258, 2100123 (2021). (DOI: 10.1002/pssb.202100123) abstract

Mechanistic Investigation of Electrostatic Field-Enhanced Water Evaporation, JP Fei and B Ding and SW Koh and JY Ge and XL Wang and LQ Lee and ZX Sun and MQ Yao and YH Chen and HJ Gao and H Li, ADVANCED SCIENCE, 8, 2100875 (2021). (DOI: 10.1002/advs.202100875) abstract

Deformation response of high entropy alloy nanowires, CJ Ruestes and D Farkas, JOURNAL OF MATERIALS SCIENCE, 56, 16447-16462 (2021). (DOI: 10.1007/s10853-021-06314-1) abstract

Effects of hydrogen on the deformation mechanism of face-centred cubic Fe-C single crystal with nanovoid: A molecular dynamics simulation, Y Jiao and WJ Dan and WG Zhang, JOURNAL OF ALLOYS AND COMPOUNDS, 870, 159330 (2021). (DOI: 10.1016/j.jallcom.2021.159330) abstract

Atomic mechanism of cyclic healing effect in dual-phase metastable high entropy alloy, P Wang and ZC Song and QQ Li and HT Wang, JOURNAL OF ALLOYS AND COMPOUNDS, 870, 159468 (2021). (DOI: 10.1016/j.jallcom.2021.159468) abstract

Controlling Movement at Nanoscale: Curvature Driven Mechanotaxis, LD Machado and RA Bizao and NM Pugno and DS Galvao, SMALL, 17, 2100909 (2021). (DOI: 10.1002/smll.202100909) abstract

Lithium and Sodium Ion Binding Mechanisms and Diffusion Rates in Lignin-Based Hard Carbon Models, DG Kizzire and AM Richter and DP Harper and DJ Keffer, ACS OMEGA, 6, 19883-19892 (2021). (DOI: 10.1021/acsomega.1c02787) abstract

Soft-mode dynamics in the ferroelectric phase transition of GeTe, C Wang and JT Wu and ZZ Zeng and J Embs and YZ Pei and J Ma and Y Chen, NPJ COMPUTATIONAL MATERIALS, 7, 118 (2021). (DOI: 10.1038/s41524-021-00588-4) abstract

Molecular Dynamics Simulations of Lubricant Outflow in Porous Polyimide Retainers of Bearings, WB Chen and WZ Wang and H Liang and PZ Zhu, LANGMUIR, 37, 9162-9169 (2021). (DOI: 10.1021/acs.langmuir.1c01331) abstract

Unexpected Order-Disorder Transition in Diacetylene Alcohol Langmuir Films, T Rego and S Spagnoli and MC Faure and C Allain and B Coasne and J Malinge and C Shen and P Fontaine and M Goldmann, LANGMUIR, 37, 9034-9042 (2021). (DOI: 10.1021/acs.langmuir.1c01038) abstract

Droplet Nucleation and Growth in the Presence of Noncondensable Gas: A Molecular Dynamics Study, D Niu and HT Gao and GH Tang and YY Yan, LANGMUIR, 37, 9009-9016 (2021). (DOI: 10.1021/acs.langmuir.1c00961) abstract

Theory and simulation of shock waves: Entropy production and energy conversion, B Hafskjold and D Bedeaux and S Kjelstrup and O Wilhelmsen, PHYSICAL REVIEW E, 104, 014131 (2021). (DOI: 10.1103/PhysRevE.104.014131) abstract

Ultrafast X-Ray Diffraction Visualization of B1-B2 Phase Transition in KCl under Shock Compression, YY Zhang and YX Li and D Fan and NB Zhang and JW Huang and MX Tang and Y Cai and XL Zeng and T Sun and K Fezzaa and S Chen and SN Luo, PHYSICAL REVIEW LETTERS, 127, 045702 (2021). (DOI: 10.1103/PhysRevLett.127.045702) abstract

First-Principles Multiscale Modeling of Mechanical Properties in Graphene/Borophene Heterostructures Empowered by Machine-Learning Interatomic Potentials, B Mortazavi and M Silani and EV Podryabinkin and T Rabczuk and XY Zhuang and AV Shapeev, ADVANCED MATERIALS, 33, 2102807 (2021). (DOI: 10.1002/adma.202102807) abstract

Diffusion of Thin Nanorods in Polymer Melts, JL Wang and TC O'Connor and GS Grest and YT Zheng and M Rubinstein and T Ge, MACROMOLECULES, 54, 7051-7059 (2021). (DOI: 10.1021/acs.macromol.1c00989) abstract

Carbon Isotope Fractionation during Shale Gas Transport through Organic and Inorganic Nanopores from Molecular Simulations, G Wang and YW Ma and YZ Zhao and W Chen, ENERGY & FUELS, 35, 11992-12004 (2021). (DOI: 10.1021/acs.energyfuels.1c01448) abstract

Elastoplasticity Mediates Dynamical Heterogeneity Below the Mode Coupling Temperature, RN Chacko and FP Landes and G Biroli and O Dauchot and AJ Liu and DR Reichman, PHYSICAL REVIEW LETTERS, 127, 048002 (2021). (DOI: 10.1103/PhysRevLett.127.048002) abstract

Strengthening boron carbide by doping Si into grain boundaries, YD Shen and MY Yang and WA Goddard and Q An, JOURNAL OF THE AMERICAN CERAMIC SOCIETY (2021). (DOI: 10.1111/jace.18028) abstract

Learning with Delayed Rewards-A Case Study on Inverse Defect Design in 2D Materials, S Banik and TD Loeffler and R Batra and H Singh and MJ Cherukara and SKRS Sankaranarayanan, ACS APPLIED MATERIALS & INTERFACES, 13, 36455-36464 (2021). (DOI: 10.1021/acsami.1c07545) abstract

Effects of Strain Rate and Temperature on the Mechanical Properties of Simulated Silica Ionogels, R Skelton and RE Jones, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 8659-8671 (2021). (DOI: 10.1021/acs.jpcb.1c04564) abstract

Modeling rarefied gas-solid surface interactions for Couette flow with different wall temperatures using an unsupervised machine learning technique, SM Nejad and E Iype and S Nedea and A Frijns and D Smeulders, PHYSICAL REVIEW E, 104, 015309 (2021). (DOI: 10.1103/PhysRevE.104.015309) abstract

Multi-objective parametrization of interatomic potentials for large deformation pathways and fracture of two-dimensional materials, X Zhang and H Nguyen and JT Paci and SKRS Sankaranarayanan and JL Mendoza-Cortes and HD Espinosa, NPJ COMPUTATIONAL MATERIALS, 7, 113 (2021). (DOI: 10.1038/s41524-021-00573-x) abstract

A convolutional neural network for defect classification in Bragg coherent X-ray diffraction, B Lim and E Bellec and M Dupraz and S Leake and A Resta and A Coati and M Sprung and E Almog and E Rabkin and T Schulli and MI Richard, NPJ COMPUTATIONAL MATERIALS, 7, 115 (2021). (DOI: 10.1038/s41524-021-00583-9) abstract

Effect of irradiation on the atomic structure of borosilicate glasses, R Kumar and A Jan and M Bauchy and NMA Krishnan, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 6194-6206 (2021). (DOI: 10.1111/jace.18013) abstract

Cold welding behavior of metallic glass nanowires: Insights from large- scale numerical simulations, YH Zhang and JJ Li and HJ Zhou and YQ Hu and SH Ding and R Xia, JOURNAL OF MATERIALS SCIENCE, 56, 15906-15920 (2021). (DOI: 10.1007/s10853-021-06336-9) abstract

Phononic Thermal Transport along Graphene Grain Boundaries: A Hidden Vulnerability, Z Tong and A Pecchia and C Yam and T Dumitrica and T Frauenheim, ADVANCED SCIENCE, 8, 2101624 (2021). (DOI: 10.1002/advs.202101624) abstract

Adsorption of semiflexible polymers in crowded environments, G Chauhan and ML Simpson and SM Abel, JOURNAL OF CHEMICAL PHYSICS, 155, 034904 (2021). (DOI: 10.1063/5.0054797) abstract

Effect of surface properties and polymer chain length on polymer adsorption in solution, EY Lin and AL Frischknecht and KI Winey and RA Riggleman, JOURNAL OF CHEMICAL PHYSICS, 155, 034701 (2021). (DOI: 10.1063/5.0052121) abstract

Akhiezer mechanism dominates relaxation of propagons in amorphous material at room temperature, YX Liao and J Shiomi, JOURNAL OF APPLIED PHYSICS, 130, 035101 (2021). (DOI: 10.1063/5.0050159) abstract

Viscosity Overshoot in Biaxial Elongational Flow: Coarse-Grained Molecular Dynamics Simulation of Ring-Linear Polymer Mixtures, T Murashima and K Hagita and T Kawakatsu, MACROMOLECULES, 54, 7210-7225 (2021). (DOI: 10.1021/acs.macromol.1c00267) abstract

Insight into the structure-elastic property relationship of calcium silicate glasses: a multi-length scale approach, M Naji and O El Kssiri and S Ory and A Canizares and M Filali and P Simon and A Faik and Y Vaills, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 17973-17983 (2021). (DOI: 10.1039/d1cp02398e) abstract

Thermoelectric Properties of Strained beta-Cu2Se, W Cao and ZY Wang and L Miao and J Shi and R Xiong, ACS APPLIED MATERIALS & INTERFACES, 13, 34367-34373 (2021). (DOI: 10.1021/acsami.1c08686) abstract

Recent advances in design and applications of biomimetic self-assembled peptide hydrogels for hard tissue regeneration, H Najafi and M Jafari and G Farahavar and SS Abolmaali and N Azarpira and S Borandeh and R Ravanfar, BIO-DESIGN AND MANUFACTURING, 4, 735-756 (2021). (DOI: 10.1007/s42242-021-00149-0) abstract

Polypyrrole derivatives for detection of toxic gases: A theoretical study, AP Coleone and BH Barboza and A Batagin-Neto, POLYMERS FOR ADVANCED TECHNOLOGIES, 32, 4464-4478 (2021). (DOI: 10.1002/pat.5449) abstract

Unraveling the Role of Grain Boundary Anisotropy in Sintering: Implications for Nanoscale Manufacturing, O Hussein and M Alghalayini and SJ Dillon and F Abdeljawad, ACS APPLIED NANO MATERIALS, 4, 8039-8049 (2021). (DOI: 10.1021/acsanm.1c01322) abstract

Disconnection-Mediated Transition in Segregation Structures at Twin Boundaries, CZ Hu and DL Medlin and R Dingreville, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12, 6875-6882 (2021). (DOI: 10.1021/acs.jpclett.1c02189) abstract

Insights into Superlow Friction and Instability of Hydrogenated Amorphous Carbon/Fluid Nanocomposite Interface, XW Li and XW Xu and JW Qi and DK Zhang and AY Wang and KR Lee, ACS APPLIED MATERIALS & INTERFACES, 13, 35173-35186 (2021). (DOI: 10.1021/acsami.1c09432) abstract

A general theory of polymer ejection tested in a quasi two-dimensional space, PY Hsiao and WY Chen, SCIENTIFIC REPORTS, 11, 14721 (2021). (DOI: 10.1038/s41598-021-94054-2) abstract

Mesoscopic simulations of the in situ NMR spectra of porous carbon based supercapacitors: electronic structure and adsorbent reorganisation effects, A Sasikumar and A Belhboub and C Bacon and AC Forse and JM Griffin and CP Grey and P Simon and C Merlet, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 15925-15934 (2021). (DOI: 10.1039/d1cp02130c) abstract

Characterization of Nucleation Behavior in Temperature-Induced BCC-to- HCP Phase Transformation for High Entropy Alloy, XS Huang and LH Liu and WB Liao and JJ Huang and HB Sun and CY Yu, ACTA METALLURGICA SINICA- ENGLISH LETTERS, 34, 1546-1556 (2021). (DOI: 10.1007/s40195-021-01282-6) abstract

Mechanical Training-Driven Structural Remodeling: A Rational Route for Outstanding Highly Hydrated Silk Materials, T Shu and ZC Lv and CT Chen and GX Gu and J Ren and LT Cao and Y Pei and SJ Ling and DL Kaplan, SMALL, 17, 2102660 (2021). (DOI: 10.1002/smll.202102660) abstract

High energy barriers for edge dislocation motion in body-centered cubic high entropy alloys, RE Kubilay and A Ghafarollahi and F Maresca and WA Curtin, NPJ COMPUTATIONAL MATERIALS, 7, 112 (2021). (DOI: 10.1038/s41524-021-00577-7) abstract

Atomistic understanding of interfacial processing mechanism of silicon in water environment: A ReaxFF molecular dynamics simulation, S Yuan and XG Guo and PH Li and SH Zhang and M Li and ZJ Jin and RK Kang and DM Guo and FM Liu and LM Zhang, FRONTIERS OF MECHANICAL ENGINEERING, 16, 570-579 (2021). (DOI: 10.1007/s11465-021-0642-6) abstract

Anomalous Behavior of Viscosity and Electrical Conductivity of MgSiO3 Melt at Mantle Conditions, HY Luo and BB Karki and DB Ghosh and HM Bao, GEOPHYSICAL RESEARCH LETTERS, 48, e2021GL093573 (2021). (DOI: 10.1029/2021GL093573) abstract

Shear induced deformation twinning evolution in thermoelectric InSb, ZT Lu and B Huang and GD Li and XL Zhang and Q An and B Duan and PC Zhai and QJ Zhang and WA Goddard, NPJ COMPUTATIONAL MATERIALS, 7, 111 (2021). (DOI: 10.1038/s41524-021-00581-x) abstract

Molecular dynamics of rolling and twisting motion of amorphous nanoparticles, P Umstatter and HM Urbassek, SCIENTIFIC REPORTS, 11, 14591 (2021). (DOI: 10.1038/s41598-021-93984-1) abstract

Tribological Behavior of Poly(tetrafluoroethylene) (PTFE) and Its Composites Reinforced by Carbon Nanotubes and Graphene Sheets: Molecular Dynamics Simulation, Q Xu and J Zhang and YZ Hu and TB Ma, PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS, 2100298 (2021). (DOI: 10.1002/pssr.202100298) abstract

Thermal conductivity of amorphous polymers and its dependence on molecular weight, A Kiessling and DN Simavilla and GG Vogiatzis and DC Venerus, POLYMER, 228, 123881 (2021). (DOI: 10.1016/j.polymer.2021.123881) abstract

An automated in-situ polymerisation procedure for multi-functional cyanate ester resins via ring formation, B Demir and I Hamerton, POLYMER, 228, 123938 (2021). (DOI: 10.1016/j.polymer.2021.123938) abstract

Borophene via Micromechanical Exfoliation, S Chahal and P Ranjan and M Motlag and SSRKC Yamijala and DJ Late and ES Sadki and GJ Cheng and P Kumar, ADVANCED MATERIALS, 33, 2102039 (2021). (DOI: 10.1002/adma.202102039) abstract

Creep behavior of polymer nanocomposites: Insights from molecular dynamics simulation, ZC Chang and YF Wang and ZY Zhang and K Gao and GY Hou and JX Shen and LQ Zhang and J Liu, POLYMER, 228, 123895 (2021). (DOI: 10.1016/j.polymer.2021.123895) abstract

Density functional theory study of the mechanical behavior of silicene and development of a Tersoff interatomic potential model tailored for elastic behavior, S Yoo and B Lee and K Kang, NANOTECHNOLOGY, 32, 295702 (2021). (DOI: 10.1088/1361-6528/abf26d) abstract

Tuning wettability and surface order of MWCNTs by functionalization for water desalination, AS Kazemi and ZE Nataj and Y Abdi and MA Abdol, DESALINATION, 508, 115049 (2021). (DOI: 10.1016/j.desal.2021.115049) abstract

Heat Transfer Mechanisms and Tunable Thermal Conductivity Anisotropy in Two-Dimensional Covalent Organic Frameworks with Adsorbed Gases, A Giri and PE Hopkins, NANO LETTERS, 21, 6188-6193 (2021). (DOI: 10.1021/acs.nanolett.1c01863) abstract

Supersonic Impact Response of Polymer Thin Films via Large-Scale Atomistic Simulations, AL Bowman and EP Chan and WB Lawrimore and JK Newman, NANO LETTERS, 21, 5991-5997 (2021). (DOI: 10.1021/acs.nanolett.1c00961) abstract

Armored Droplets as Soft Nanocarriers for Encapsulation and Release under Flow Conditions, F Sicard and J Toro-Mendoza, ACS NANO, 15, 11406-11416 (2021). (DOI: 10.1021/acsnano.1c00955) abstract

Micromechanics of material detachment during adhesive wear: A numerical assessment of Archard's wear model, R Aghababaei and K Zhao, WEAR, 476, 203739 (2021). (DOI: 10.1016/j.wear.2021.203739) abstract

Contribution of cold-work to the wear resistance of materials and its limitation-A study combining molecular dynamics modeling and experimental investigation, YQ Tang and HB Pan and DY Li, WEAR, 476, 203642 (2021). (DOI: 10.1016/j.wear.2021.203642) abstract

Sintering Mechanism of Core@Shell Metal@Metal Oxide Nanoparticles, N Eom and ME Messing and J Johansson and K Deppert, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 16220-16227 (2021). (DOI: 10.1021/acs.jpcc.1c03598) abstract

Atomistic Insights into the Anisotropic and Low Thermal Conductivity in Neopentyl Glycol Crystals: A Molecular Dynamics Study, SM Wang and L Sun and B Li and L Dai, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 15853-15862 (2021). (DOI: 10.1021/acs.jpcc.1c04035) abstract

An investigation on the nano-abrasion wear mechanisms of KDP crystals, SY Yang and LC Zhang and ZH Wu, WEAR, 476, 203692 (2021). (DOI: 10.1016/j.wear.2021.203692) abstract

Structural anisotropy effect on the nanoscratching of monocrystalline 6H-silicon carbide, ZH Wu and LC Zhang and WD Liu, WEAR, 476, 203677 (2021). (DOI: 10.1016/j.wear.2021.203677) abstract

Scratching aluminium alloys-Modelling and experimental assessment of damage as function of the strain rate, M Varga and S Leroch and T Gross and H Rojacz and SJ Eder and M Grillenberger and MR Ripoll, WEAR, 476, 203670 (2021). (DOI: 10.1016/j.wear.2021.203670) abstract

Nano-tribological behavior of high-entropy alloys CrMnFeCoNi and CrFeCoNi under different conditions: A molecular dynamics study, YQ Tang and DY Li, WEAR, 476, 203583 (2021). (DOI: 10.1016/j.wear.2020.203583) abstract

Direct observation of atomic-level fractal structure in a metallic glass membrane, HY Jiang and JY Xu and QH Zhang and Q Yu and LQ Shen and M Liu and YT Sun and CR Cao and D Su and HY Bai and S Meng and BA Sun and L Gu and WH Wang, SCIENCE BULLETIN, 66, 1312-1318 (2021). (DOI: 10.1016/j.scib.2021.02.020) abstract

Evolution of residual stress and its impact on Ni-based superalloy, BB Xie and L Li and QH Fang and J Li and B Liu and ZW Huang and LM Tan, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 202, 106494 (2021). (DOI: 10.1016/j.ijmecsci.2021.106494) abstract

Investigation of water bubble nucleation by using molecular dynamics simulation, YJ Chen and XJ Chen and B Yu and WJ Zhou and Q Cao and WQ Tao, JOURNAL OF MOLECULAR LIQUIDS, 334, 116037 (2021). (DOI: 10.1016/j.molliq.2021.116037) abstract

Effect of increasing the cation chain length on thermodynamic and transport properties of ionic liquids using molecular dynamics, EG Blanco-Diaz and G Gonzalez-Alatorre and FJ Lona-Ramirez and EO Castrejon-Gonzalez, JOURNAL OF MOLECULAR LIQUIDS, 334, 116430 (2021). (DOI: 10.1016/j.molliq.2021.116430) abstract

A molecular dynamics study on the interfacial properties of millerite, MH Anvari and P Choi and QX Liu, JOURNAL OF MOLECULAR LIQUIDS, 334, 116031 (2021). (DOI: 10.1016/j.molliq.2021.116031) abstract

Disorder-induced expansion of silicate minerals arises from the breakage of weak topological constraints, NMA Krishnan and Y Le Pape and G Sant and M Bauchy, JOURNAL OF NON-CRYSTALLINE SOLIDS, 564, 120846 (2021). (DOI: 10.1016/j.jnoncrysol.2021.120846) abstract

Effect of soft and hard inclusions in tensile deformation and damage mechanism of Aluminum: A molecular dynamics study, A Rajput and SK Paul, JOURNAL OF ALLOYS AND COMPOUNDS, 869, 159213 (2021). (DOI: 10.1016/j.jallcom.2021.159213) abstract

Efficient separation of small organic contaminants in water using functionalized nanoporous graphene membranes: Insights from molecular dynamics simulations, J Yang and ZQ Shen and JL He and Y Li, JOURNAL OF MEMBRANE SCIENCE, 630, 119331 (2021). (DOI: 10.1016/j.memsci.2021.119331) abstract

Structural topological signature of high-temperature non-Arrhenius crossover in metallic glass-forming liquids, NN Ren and LN Hu and B Wang and KK Song and PF Guan, SCRIPTA MATERIALIA, 200, 113926 (2021). (DOI: 10.1016/j.scriptamat.2021.113926) abstract

The 10(1)over-bar2 non-cozone twin-twin interactions in Mg: A stability and mobility study using 3-D atomistic simulations, K Dang and CN Tome and L Capolungo, SCRIPTA MATERIALIA, 200, 113913 (2021). (DOI: 10.1016/j.scriptamat.2021.113913) abstract

Sintering mechanism of Ag-Pd nanoalloy film for power electronic packaging, Q Jia and GS Zou and HQ Zhang and WA Wang and H Ren and ZW A and ZY Deng and SH Yan and DZ Shen and L Liu, APPLIED SURFACE SCIENCE, 554, 149579 (2021). (DOI: 10.1016/j.apsusc.2021.149579) abstract

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Atomistic insights into the protection failure of the graphene coating under the hyperthermal impacts of reactive oxygen species: ReaxFF-based molecular dynamics simulations, N Amiri and JB Ghasemi and H Behnejad, APPLIED SURFACE SCIENCE, 554, 149606 (2021). (DOI: 10.1016/j.apsusc.2021.149606) abstract

Effects of grinding speeds on the subsurface damage of single crystal silicon based on molecular dynamics simulations, PH Li and XG Guo and S Yuan and M Li and RK Kang and DM Guo, APPLIED SURFACE SCIENCE, 554, 149668 (2021). (DOI: 10.1016/j.apsusc.2021.149668) abstract

How Does the Step on Graphite Surface Impact Ice Nucleation?, QM Xu and H Wang and JY Wu and ZS Zhang, CRYSTAL GROWTH & DESIGN, 21, 4354-4361 (2021). (DOI: 10.1021/acs.cgd.1c00253) abstract

2D Heterostructure of Amorphous CoFeB Coating Black Phosphorus Nanosheets with Optimal Oxygen Intermediate Absorption for Improved Electrocatalytic Water Oxidation, HY Chen and JX Chen and P Ning and X Chen and JH Liang and X Yao and D Chen and LS Qin and YX Huang and ZH Wen, ACS NANO, 15, 12418-12428 (2021). (DOI: 10.1021/acsnano.1c04715) abstract

A general approach for calculating melt-solid impurity segregation coefficients based on thermodynamic integration, JP Luo and YJ Cheng and CY Zhou and T Sinno and LJ Liu, JOURNAL OF APPLIED PHYSICS, 130, 025702 (2021). (DOI: 10.1063/5.0051245) abstract

Effects of diffused hydrogen atoms on thermomechanical properties and contact behavior of a diamond-like carbon film, B Dankesreiter and JG Song and SM Rahman and NMR Shah and CD Yeo, JOURNAL OF APPLIED PHYSICS, 130, 025303 (2021). (DOI: 10.1063/5.0051339) abstract

Molecular dynamics simulation of indentation on nanocoated surfaces: A comparison between 3D and 2D plane strain models, AZ Mani and UB Jayadeep and R Ramaseshan, JOURNAL OF MATERIALS RESEARCH, 36, 3063-3073 (2021). (DOI: 10.1557/s43578-021-00298-z) abstract

Coupled Monte Carlo and Molecular Dynamics Simulations on Interfacial Properties of Antifouling Polymer Membranes, YQ Chen and AJ Schultz and JR Errington, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 8193-8204 (2021). (DOI: 10.1021/acs.jpcb.1c01966) abstract

The phase diagram of carbon dioxide from correlation functions and a many-body potential, AA Chen and A Do and TA Pascal, JOURNAL OF CHEMICAL PHYSICS, 155, 024503 (2021). (DOI: 10.1063/5.0054314) abstract

Enhanced lattice distortion, yield strength, critical resolved shear stress, and improving mechanical properties of transition-metals doped CrCoNi medium entropy alloy, ML Ali, RSC ADVANCES, 11, 23719-23724 (2021). (DOI: 10.1039/d1ra02073k) abstract

Ab initio based interionic interactions in calcium aluminotitanate oxide melts: structure and diffusion, N Jakse and CMS Alvares and A Pisch, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 285401 (2021). (DOI: 10.1088/1361-648X/abfc0f) abstract

Molecular Dynamics Simulations of Energy Dissipation on Amorphous Solid Water: Testing the Validity of Equipartition, A Fredon and GC Groenenboom and HM Cuppen, ACS EARTH AND SPACE CHEMISTRY, 5, 2032-2041 (2021). (DOI: 10.1021/acsearthspacechem.1c00116) abstract

Accurate and Compatible Force Fields for Molecular Oxygen, Nitrogen, and Hydrogen to Simulate Gases, Electrolytes, and Heterogeneous Interfaces, SY Wang and KY Hou and H Heinz, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 5198-5213 (2021). (DOI: 10.1021/acs.jctc.0c01132) abstract

Single-Chain Conformation of Poly(alpha-olefins) in Dilute Solutions at the Crossover between Linear and Bottlebrush Architectures, CR Lopez- Barron and F Vargas-Lara and SH Kang, MACROMOLECULES, 54, 6854-6866 (2021). (DOI: 10.1021/acs.macromol.1c00725) abstract

Investigation of the adhesive contact between a diamond indenter and single-Crystal copper substrate at low temperatures, QY Lin and YH Zhang and T Yue and SK Wan and J Hong, JOURNAL OF ADHESION (2021). (DOI: 10.1080/00218464.2021.1952871) abstract

Relaxation of Thermal Capillary Waves for Nanoscale Liquid Films on Anisotropic-Slip Substrates, YX Zhang and DA Lockerby and JE Sprittles, LANGMUIR, 37, 8667-8676 (2021). (DOI: 10.1021/acs.langmuir.1c00352) abstract

Relaxation moduli of glass-forming systems: temperature effects and fluctuations, L Klochko and J Baschnagel and JP Wittmer and AN Semenov, SOFT MATTER, 17, 7867-7892 (2021). (DOI: 10.1039/d1sm00778e) abstract

Atomic vibration as an indicator of the propensity for configurational rearrangements in metallic glasses, HY Fan and Z Fan and XJ Liu and ZP Lu and E Ma, MATERIALS HORIZONS, 8, 2359-2372 (2021). (DOI: 10.1039/d1mh00491c) abstract

Capacitance and Structure of Electric Double Layers: Comparing Brownian Dynamics and Classical Density Functional Theory, P Cats and RS Sitlapersad and WK den Otter and AR Thornton and R van Roij, JOURNAL OF SOLUTION CHEMISTRY (2021). (DOI: 10.1007/s10953-021-01090-7) abstract

Efficient water desalination with graphene nanopores obtained using artificial intelligence, YY Wang and ZL Cao and AB Farimani, NPJ 2D MATERIALS AND APPLICATIONS, 5, 66 (2021). (DOI: 10.1038/s41699-021-00246-9) abstract

Water in Protic Ionic Liquid Electrolytes: From Solvent Separated Ion Pairs to Water Clusters, S Gehrke and P Ray and T Stettner and A Balducci and B Kirchner, CHEMSUSCHEM, 14, 3315-3324 (2021). (DOI: 10.1002/cssc.202100660) abstract

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A molecular dynamics study of silicene reinforced cement composite at different humidity: Surface structure, bonding, and mechanical properties, DS Hou and W Zhang and Z Chen and Q Zheng and GX Sun and R Liang, CONSTRUCTION AND BUILDING MATERIALS, 291, 123242 (2021). (DOI: 10.1016/j.conbuildmat.2021.123242) abstract

CONI-Net: Machine Learning of Separable Intermolecular Force Fields, M Konrad and W Wenzel, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 4996-5006 (2021). (DOI: 10.1021/acs.jctc.1c00328) abstract

3D Atomic-Scale Dynamics of Laser-Light-Induced Restructuring of Nanoparticles Unraveled by Electron Tomography, W Albrecht and EA Irmak and T Altantzis and A Pedrazo-Tardajos and A Skorikov and TS Deng and JES van der Hoeven and A van Blaaderen and S Van Aert and S Bals, ADVANCED MATERIALS, 33, 2100972 (2021). (DOI: 10.1002/adma.202100972) abstract

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Shear deformation mechanical performance of Ni-Co alloy nanoplate by molecular dynamics simulation, Q Gao and XF Lu and X Guo and JQ Ren and HT Xue and FL Tang and YT Ding, MODERN PHYSICS LETTERS B, 35, 2150323 (2021). (DOI: 10.1142/S0217984921503231) abstract

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Characterization of amorphous LixSi structures from ReaxFF via accelerated exploration of local minima, F Fernandez and SA Paz and M Otero and D Barraco and EPM Leiva, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 16776-16784 (2021). (DOI: 10.1039/d1cp02216d) abstract

Ultrahigh Convergent Thermal Conductivity of Carbon Nanotubes from Comprehensive Atomistic Modeling, G Barbalinardo and ZK Chen and HK Dong and ZY Fan and D Donadio, PHYSICAL REVIEW LETTERS, 127, 025902 (2021). (DOI: 10.1103/PhysRevLett.127.025902) abstract

Flexoelectric effect in boron nitride-graphene heterostructures, SI Kundalwal and VK Choyal and V Choyal, ACTA MECHANICA, 232, 3781-3800 (2021). (DOI: 10.1007/s00707-021-03022-4) abstract

Bonding few-layered graphene via collision with high-speed fullerenes, J Shi and CW Hu and S Sun and B Song and QH Qin, NANOTECHNOLOGY, 32, 285704 (2021). (DOI: 10.1088/1361-6528/abf5fc) abstract

Computational Prediction of Mechanical Properties of PA6-Graphene/Carbon Nanotube Nanocomposites, WA Pisani and DN Wedgeworth and MR Roth and JK Newman and MK Shukla, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 15569-15578 (2021). (DOI: 10.1021/acs.jpcc.1c03410) abstract

Swelling of Montmorillonite from Molecular Simulations: Hydration Diagram and Confined Water Properties, L Brochard, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 15527-15543 (2021). (DOI: 10.1021/acs.jpcc.1c02659) abstract

Quantifying Chemical Composition and Cross-link Effects on EPDM Elastomer Viscoelasticity with Molecular Dynamics, A Wang and F Vargas- Lara and JM Younker and KA Iyer and KR Shull and S Keten, MACROMOLECULES, 54, 6780-6789 (2021). (DOI: 10.1021/acs.macromol.1c00162) abstract

Ion Pairing Mediates Molecular Organization Across Liquid/Liquid Interfaces, L Lin and AU Chowdhury and YZ Ma and RL Sacci and J Katsaras and K Hong and CP Collier and JMY Carrillo and B Doughty, ACS APPLIED MATERIALS & INTERFACES, 13, 33734-33743 (2021). (DOI: 10.1021/acsami.1c09763) abstract

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Accelerating finite-temperature Kohn-Sham density functional theory with deep neural networks, JA Ellis and L Fiedler and GA Popoola and NA Modine and JA Stephens and AP Thompson and A Cangi and S Rajamanickam, PHYSICAL REVIEW B, 104, 035120 (2021). (DOI: 10.1103/PhysRevB.104.035120) abstract

Modelling aggregates of cetyltrimethylammonium bromide on gold surfaces using dissipative particle dynamics simulations, YW Liu and JC Wei and D Frenkel and A Widmer-Cooper, MOLECULAR SIMULATION (2021). (DOI: 10.1080/08927022.2021.1948546) abstract

Mechanical Properties of Single-Layer Diamond Reinforced Poly(vinyl alcohol) Nanocomposites through Atomistic Simulation, CK Li and ZY Zhang and HF Zhan and ZQ Zheng and JS Bai and YT Gu, MACROMOLECULAR MATERIALS AND ENGINEERING, 306, 2100292 (2021). (DOI: 10.1002/mame.202100292) abstract

Finite-temperature interplay of structural stability, chemical complexity, and elastic properties of bcc multicomponent alloys from ab initio trained machine-learning potentials, K Gubaev and Y Ikeda and F Tasnadi and J Neugebauer and AV Shapeev and B Grabowski and F Kormann, PHYSICAL REVIEW MATERIALS, 5, 073801 (2021). (DOI: 10.1103/PhysRevMaterials.5.073801) abstract

Effects of polymers on the cavitating flow around a cylinder: A large- scale molecular dynamics analysis, Y Asano and H Watanabe and H Noguchi, JOURNAL OF CHEMICAL PHYSICS, 155, 014905 (2021). (DOI: 10.1063/5.0056988) abstract

On the molecular correlations that result in field-dependent conductivities in electrolyte solutions, D Lesnicki and CY Gao and DT Limmer and B Rotenberg, JOURNAL OF CHEMICAL PHYSICS, 155, 014507 (2021). (DOI: 10.1063/5.0052860) abstract

Subpercent Local Strains Due to the Shapes of Gold Nanorods Revealed by Data-Driven Analysis, K Aso and J Maebe and XQ Tran and T Yamamoto and Y Oshima and S Matsumura, ACS NANO, 15, 12077-12085 (2021). (DOI: 10.1021/acsnano.1c03413) abstract

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Correlation between complexity and mechanical recovery of metallic nanoarchitecture structures, H Ke and J Ma and I Mastorakos, MRS COMMUNICATIONS, 11, 510-516 (2021). (DOI: 10.1557/s43579-021-00065-5) abstract

Pleomorphism and multidirectional combination of Si crystal nucleation during solidification, LX Li and TH Gao and Q Xie and Q Chen and ZA Tian and YC Liang and B Wang, JOURNAL OF MATERIALS SCIENCE, 56, 15960-15970 (2021). (DOI: 10.1007/s10853-021-06313-2) abstract

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Sputtering of surfaces by ion irradiation: A comparison of molecular dynamics and binary collision approximation models to laboratory measurements, LS Morrissey and OJ Tucker and RM Killen and S Nakhla and DW Savin, JOURNAL OF APPLIED PHYSICS, 130, 013302 (2021). (DOI: 10.1063/5.0051073) abstract

Understanding the scaling of boson peak through insensitivity of elastic heterogeneity to bending rigidity in polymer glasses, N Tomoshige and S Goto and H Mizuno and T Mori and K Kim and N Matubayasi, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 274002 (2021). (DOI: 10.1088/1361-648X/abfd51) abstract

Assessment of empirical interatomic potential to predict thermal conductivity in ThO2 and UO2, MM Jin and M Khafizov and C Jiang and SX Zhou and CA Marianetti and MS Bryan and ME Manley and DH Hurley, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 275402 (2021). (DOI: 10.1088/1361-648X/abdc8f) abstract

Understanding the Role of Self-Adhesion in Crumpling Behaviors of Sheet Macromolecules, YC Liao and ZF Li and S Ghazanfari and Fatima and AB Croll and WJ Xia, LANGMUIR, 37, 8627-8637 (2021). (DOI: 10.1021/acs.langmuir.1c01545) abstract

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Determination of Vacancy Formation Energies in Binary UZr Alloys Using Special Quasirandom Structure Methods, D Vizoso and C Deo, FRONTIERS IN MATERIALS, 8, 692660 (2021). (DOI: 10.3389/fmats.2021.692660) abstract

Strontium Stannate as an Alternative Anode Material for Li-Ion Batteries, YA Zulueta and R Mut and S Kaya and JA Dawson and MT Nguyen, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 14947-14956 (2021). (DOI: 10.1021/acs.jpcc.1c02652) abstract

Impact of PEGDA photopolymerization in micro-stereolithography on 3D printed hydrogel structure and swelling, AS Alketbi and YF Shi and HX Li and A Raza and TJ Zhang, SOFT MATTER, 17, 7188-7195 (2021). (DOI: 10.1039/d1sm00483b) abstract

Full energy range primary radiation damage model, QG Yang and P Olsson, PHYSICAL REVIEW MATERIALS, 5, 073602 (2021). (DOI: 10.1103/PhysRevMaterials.5.073602) abstract

Spin-lattice dynamics of surface vs core magnetization in Fe nanoparticles, G dos Santos and R Meyer and R Aparicio and J Tranchida and EM Bringa and HM Urbassek, APPLIED PHYSICS LETTERS, 119, 012404 (2021). (DOI: 10.1063/5.0055606) abstract

Engineering Model for Predicting the Intradiffusion Coefficients of Hydrogen and Oxygen in Vapor, Liquid, and Supercritical Water based on Molecular Dynamics Simulations, IN Tsimpanogiannis and S Maity and AT Celebi and OA Moultos, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 66, 3226-3244 (2021). (DOI: 10.1021/acs.jced.1c00300) abstract

Strain Effects on the Diffusion Properties of Near-Surface Self- Interstitial Atoms and Adatoms in Tungsten, BC Sun and D Maroudas and BD Wirth and E Martinez, FRONTIERS IN MATERIALS, 8, 678858 (2021). (DOI: 10.3389/fmats.2021.678858) abstract

Molecular dynamics simulation of phase transition by thermal spikes in monoclinic ZrO2, ZH Zhao and GH Qu and JC Yao and DM Min and PF Zhai and J Liu and ST Li, ACTA PHYSICA SINICA, 70, 136101 (2021). (DOI: 10.7498/aps.70.20201861) abstract

Molecular dynamics simulation on dynamic behaviors of nanodroplets impinging on solid surfaces decorated with nanopillars, L Pan and H Zhang and GB Lin, ACTA PHYSICA SINICA, 70, 134704 (2021). (DOI: 10.7498/aps.70.20210094) abstract

Microscopic and macroscopic analyses of the interaction mechanism between defect growth and dislocation emission in single-crystal aluminum, XT Li and SY Peng and X Zhang and XY Jiang and QY Wang, FATIGUE & FRACTURE OF ENGINEERING MATERIALS & STRUCTURES, 44, 3008-3022 (2021). (DOI: 10.1111/ffe.13537) abstract

Effects of lubricant on evaporation and boiling processes of R1234ze(E): A molecular dynamics study, SY Cai and C Wu and XX Li and QB Li, APPLIED THERMAL ENGINEERING, 193, 117009 (2021). (DOI: 10.1016/j.applthermaleng.2021.117009) abstract

Research on the dislocation differences of CoCrFeMnNi with different local chemical orders during room temperature tensile test, S Guo and H Chen and M Wang, JOURNAL OF ALLOYS AND COMPOUNDS, 868, 159215 (2021). (DOI: 10.1016/j.jallcom.2021.159215) abstract

Atomistic simulation of crack propagation in CNT reinforced nanocrystalline aluminum under uniaxial tensile loading, PN Babu and S Dixit and S Pal, PHILOSOPHICAL MAGAZINE, 101, 1942-1964 (2021). (DOI: 10.1080/14786435.2021.1948132) abstract

Thermal conductivity calculations of binary liquid organic mixtures by molecular dynamics simulation and its interpretation of microscopic heat transfer mechanism, WQ Liu and F Yang and YD Zhang and H Zhou, MOLECULAR SIMULATION, 47, 1050-1058 (2021). (DOI: 10.1080/08927022.2021.1945594) abstract

Unveiling the Role of Li+ Solvation Structures with Commercial Carbonates in the Formation of Solid Electrolyte Interphase for Lithium Metal Batteries, J He and HP Wang and Q Zhou and SH Qi and MG Wu and F Li and W Hu and JM Ma, SMALL METHODS, 5, 2100441 (2021). (DOI: 10.1002/smtd.202100441) abstract

Aqueous Affinity and Interfacial Dynamics of Anisotropic Buckled Black Phosphorousy, A Priyadarsini and BS Mallik, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 7527-7536 (2021). (DOI: 10.1021/acs.jpcb.1c03344) abstract

RNA 3D Structure Prediction Using Coarse-Grained Models, J Li and SJ Chen, FRONTIERS IN MOLECULAR BIOSCIENCES, 8, 720937 (2021). (DOI: 10.3389/fmolb.2021.720937) abstract

Frustrated flexibility in metal-organic frameworks, R Pallach and J Keupp and K Terlinden and L Frentzel-Beyme and M Kloss and A Machalica and J Kotschy and SK Vasa and PA Chater and C Sternemann and MT Wharmby and R Linser and R Schmid and S Henke, NATURE COMMUNICATIONS, 12, 4097 (2021). (DOI: 10.1038/s41467-021-24188-4) abstract

Room temperature second sound in cumulene, C Melis and G Fugallo and L Colombo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 15275-15281 (2021). (DOI: 10.1039/d1cp00501d) abstract

Shock-induced collapse of surface nanobubbles, D Dockar and L Gibelli and MK Borg, SOFT MATTER, 17, 6884-6898 (2021). (DOI: 10.1039/d1sm00498k) abstract

Mechanics of penta-graphene with vacancy defects under large amplitude tensile and shear loading, TW Han and XY Wang and XY Zhang and F Scarpa and C Tang, NANOTECHNOLOGY, 32, 275706 (2021). (DOI: 10.1088/1361-6528/abee4a) abstract

Numerical Simulation of Fracture of Titanium and Aluminum Nanocrystals by the Molecular Dynamics Method, SP Kiselev and VP Kiselev, COMBUSTION EXPLOSION AND SHOCK WAVES, 57, 487-500 (2021). (DOI: 10.1134/S0010508221040122) abstract

Effects of tensile temperatures on phase transformations in zirconium by molecular dynamics simulations, KY An and XQ Ou and XL An and H Zhang and S Ni and M Song, JOURNAL OF CENTRAL SOUTH UNIVERSITY, 28, 1932-1945 (2021). (DOI: 10.1007/s11771-021-4665-2) abstract

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CLUMP: A Code Library to generate Universal Multi-sphere Particles, V Angelidakis and S Nadimi and M Otsubo and S Utili, SOFTWAREX, 15, 100735 (2021). (DOI: 10.1016/j.softx.2021.100735) abstract

Dependency of a localized phonon mode intensity on compositional cluster size in SiGe alloys, SYY Chung and M Tomita and J Takizawa and R Yokogawa and A Ogura and HD Wang and T Watanabe, AIP ADVANCES, 11, 075017 (2021). (DOI: 10.1063/5.0055307) abstract

Structure and Energy of Symmetric Tilt Boundaries with the < 110 > Axis in Ni and the Energy of Formation of Vacancies in Grain Boundaries, MG Urazaliev and ME Stupak and VV Popov, PHYSICS OF METALS AND METALLOGRAPHY, 122, 665-672 (2021). (DOI: 10.1134/S0031918X21070139) abstract

Molecular droplets vs bubbles: Effect of curvature on surface tension and Tolman length, J Wen and D Dini and HB Hu and ER Smith, PHYSICS OF FLUIDS, 33, 072012 (2021). (DOI: 10.1063/5.0057401) abstract

Nanopore creation in MoS2 and graphene monolayers by nanoparticles impact: a reactive molecular dynamics study, H Noori and B Mortazavi and L Keshtkari and XY Zhuang and T Rabczuk, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 127, 541 (2021). (DOI: 10.1007/s00339-021-04693-5) abstract

Mechanical activation of metallic powders and reactivity of activated nanocomposites: a molecular dynamics approach, F Baras and Q Bizot and A Fourmont and S Le Gallet and O Politano, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 127, 555 (2021). (DOI: 10.1007/s00339-021-04700-9) abstract

Study of scoop drive and polymeric surface effects on the separation factors for a gas centrifuge using MD-DSMC method, S Yousefi-Nasab and J Safdari and J Karimi-Sabet and A Norouzi, JOURNAL OF THE BRAZILIAN SOCIETY OF MECHANICAL SCIENCES AND ENGINEERING, 43, 344 (2021). (DOI: 10.1007/s40430-021-03067-5) abstract

Investigation of kerogen thermal decomposition mechanisms and kinetics via ReaxFF molecular dynamics simulations, SD Hu, JOURNAL OF MOLECULAR MODELING, 27, 208 (2021). (DOI: 10.1007/s00894-021-04817-x) abstract

Transition to chip serration in simulated cutting of metallic glasses, KE Avila and VH Vardanyan and HM Urbassek, EUROPEAN PHYSICAL JOURNAL B, 94, 152 (2021). (DOI: 10.1140/epjb/s10051-021-00160-5) abstract

Study on Diffusion Dynamics of O2- in Molten CaCl2 for Molten Salt Electrolysis, LY Dan and N Liu and ZQ Li and XM Li, RARE METAL MATERIALS AND ENGINEERING, 50, 2409-2414 (2021). abstract

Shear-induced chemical segregation in a Fe-based bulk metallic glass at room temperature, DV Louzguine-Luzgin and AS Trifonov and YP Ivanov and AKA Lu and AV Lubenchenko and AL Greer, SCIENTIFIC REPORTS, 11, 13650 (2021). (DOI: 10.1038/s41598-021-92907-4) abstract

Microstructure and composition dependence of mechanical characteristics of nanoimprinted AlCoCrFeNi high-entropy alloys, DQ Doan and TH Fang and TH Chen, SCIENTIFIC REPORTS, 11, 13680 (2021). (DOI: 10.1038/s41598-021-93272-y) abstract

viewSq, a Visual Molecular Dynamics (VMD) module for calculating, analyzing, and visualizing X-ray and neutron structure factors from atomistic simulations, T Mackoy and B Kale and ME Papka and RA Wheeler, COMPUTER PHYSICS COMMUNICATIONS, 264, 107881 (2021). (DOI: 10.1016/j.cpc.2021.107881) abstract

Molecular dynamics simulation and machine learning of mechanical response in non-equiatomic FeCrNiCoMn high-entropy alloy, L Zhang and K Qian and J Huang and M Liu and Y Shibuta, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 13, 2043-2054 (2021). (DOI: 10.1016/j.jmrt.2021.06.021) abstract

Molecular Dynamics Investigation of the Influence of Voids on the Impact Mechanical Behavior of NiTi Shape-Memory Alloy, ZW Wu and X Chen and T Fu and HW Zheng and Y Zhao, MATERIALS, 14, 4020 (2021). (DOI: 10.3390/ma14144020) abstract

Atomic Simulations of U-Mo under Irradiation: A New Angular Dependent Potential, WH Ouyang and WS Lai and JH Li and JB Liu and BX Liu, METALS, 11, 1018 (2021). (DOI: 10.3390/met11071018) abstract

Effect of ethanol concentration on methane hydrate decomposition: MD simulation insights, XL Sun and GG Zhou and ZL Liu and JW Zhu and FZ Guo and JQ Chen and WH He and N Wang and G Zhao and GW Lu, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 13, 1722-1731 (2021). (DOI: 10.1016/j.jmrt.2021.06.004) abstract

Effective Pair Interactions and Structure in Liquid Noble Metals within Wills-Harrison and Bretonnet-Silbert Models, N Dubinin and R Ryltsev, METALS, 11, 1115 (2021). (DOI: 10.3390/met11071115) abstract

Efficiently Trained Deep Learning Potential for Graphane, SK Achar and LF Zhang and JK Johnson, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 14874-14882 (2021). (DOI: 10.1021/acs.jpcc.1c01411) abstract

Closed-Form Coexistence Equation for Phase Separation of Polymeric Mixtures in Dissipative Particle Dynamics, DLH van der Haven and S Kohler and E Schreiner and PJ in 't Veld, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 7485-7498 (2021). (DOI: 10.1021/acs.jpcb.0c11274) abstract

Effects of Graphene Oxidation on Interaction Energy and Interfacial Thermal Conductivity of Polymer Nanocomposite: A Molecular Dynamics Approach, FM Bellussi and CS Ezquerro and M Laspalas and A Chiminelli, NANOMATERIALS, 11, 1709 (2021). (DOI: 10.3390/nano11071709) abstract

Self-Assembly of an Equimolar Mixture of Liquid Crystals and Magnetic Nanoparticles, GP Shrivastav, CRYSTALS, 11, 834 (2021). (DOI: 10.3390/cryst11070834) abstract

Phonon Thermal Transport across Multilayer Graphene/Hexagonal Boron Nitride van der Waals Heterostructures, X Wu and Q Han, ACS APPLIED MATERIALS & INTERFACES, 13, 32564-32578 (2021). (DOI: 10.1021/acsami.1c08275) abstract

Plasticity and melting characteristics of metal Al with Ti-cluster under shock loading*, DL Luan and YB Wang and GM Li and L Yuan and J Chen, CHINESE PHYSICS B, 30, 073103 (2021). (DOI: 10.1088/1674-1056/abe1a0) abstract

Enabling particle applications for exascale computing platforms, SM Mniszewski and J Belak and JL Fattebert and CFA Negre and SR Slattery and AA Adedoyin and RF Bird and C Chang and GY Chen and S Ethier and S Fogerty and S Habib and C Junghans and D Lebrun-Grandie and J Mohd-Yusof and SG Moore and D Osei-Kuffuor and SJ Plimpton and A Pope and ST Reeve and L Ricketson and A Scheinberg and AY Sharma and ME Wall, INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS, 35, 572-597 (2021). (DOI: 10.1177/10943420211022829) abstract

Twisting or untwisting graphene twisted nanoribbons without rotation, AF Fonseca, PHYSICAL REVIEW B, 104, 045401 (2021). (DOI: 10.1103/PhysRevB.104.045401) abstract

Vibratory Powder Feeding for Powder Bed Additive Manufacturing Using Water and Gas Atomized Metal Powders, CW Sinclair and R Edinger and W Sparling and A Molavi-Kakhki and C Labrecque, MATERIALS, 14, 3548 (2021). (DOI: 10.3390/ma14133548) abstract

Investigation of the effects of point defects on the tensile strength of BCC-Fe using molecular dynamics, PD Lin and JF Nie and MD Liu, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 127, 565 (2021). (DOI: 10.1007/s00339-021-04720-5) abstract

Experimental method to quantify the ring size distribution in silicate glasses and simulation validation thereof, Q Zhou and Y Shi and BH Deng and J Neuefeind and M Bauchy, SCIENCE ADVANCES, 7, eabh1761 (2021). (DOI: 10.1126/sciadv.abh1761) abstract

Damage-tolerant 3D-printed ceramics via conformal coating, SM Sajadi and L Vasarhelyi and R Mousavi and AH Rahmati and Z Konya and A Kukovecz and T Arif and T Filleter and R Vajtai and P Boul and ZQ Pang and T Li and CS Tiwary and MM Rahman and PM Ajayan, SCIENCE ADVANCES, 7, eabc5028 (2021). (DOI: 10.1126/sciadv.abc5028) abstract

Crystallization of Polymers under the Influence of an External Force Field, RS Payal and JU Sommer, POLYMERS, 13, 2078 (2021). (DOI: 10.3390/polym13132078) abstract

Heredity of clusters in the rapidly cooling processes of Al-doped Zr50Cu50 melts and its correlation with the glass-forming ability*, DD Wen and YH Deng and M Gao and ZA Tian, CHINESE PHYSICS B, 30, 076101 (2021). (DOI: 10.1088/1674-1056/abea93) abstract

Atomistic modelling of thermal-cycling rejuvenation in metallic glasses, BS Shang and WH Wang and AL Greer and PF Guan, ACTA MATERIALIA, 213, 116952 (2021). (DOI: 10.1016/j.actamat.2021.116952) abstract

Simulations of primary damage in a High Entropy Alloy: Probing enhanced radiation resistance, OR Deluigi and RC Pasianot and FJ Valencia and A Caro and D Farkas and EM Bringa, ACTA MATERIALIA, 213, 116951 (2021). (DOI: 10.1016/j.actamat.2021.116951) abstract

Multicore Assemblies from Three-Component Linear Homo-Copolymer Systems: A Coarse-Grained Modeling Study, SJ Nikkhah and E Turunen and A Lepo and T Ala-Nissila and M Sammalkorpi, POLYMERS, 13, 2193 (2021). (DOI: 10.3390/polym13132193) abstract

Structural and dynamic properties of some aqueous salt solutions, O Drecun and A Striolo and C Bernardini, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 15224-15235 (2021). (DOI: 10.1039/d0cp05331g) abstract

Defect-mediated sputtering process of boron nitride during high incident angle low-energy ion bombardment, PP Michalowski and D Maciazek and Z Postawa and PA Caban and S Kozdra and A Wojcik and JM Baranowski, MEASUREMENT, 179, 109487 (2021). (DOI: 10.1016/j.measurement.2021.109487) abstract

Understanding the Transport of Atmospheric Gases in Liquid Electrolytes for Lithium-Air Batteries, R Haas and M Murat and M Weiss and J Janek and A Natan and D Schroder, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 168, 070504 (2021). (DOI: 10.1149/1945-7111/ac0d66) abstract

Many-body dissipative particle dynamics study of the local slippage over superhydrophobic surfaces, LZ Ren and HB Hu and LY Bao and MZ Zhang and J Wen and L Xie, PHYSICS OF FLUIDS, 33, 072001 (2021). (DOI: 10.1063/5.0056260) abstract

Effects of Geometric and Crystallographic Factors on the Reliability of Al/Si Vertically Cracked Nanofilm/Substrate Systems, JS Shim and DH Go and HG Beom, MATERIALS, 14, 3570 (2021). (DOI: 10.3390/ma14133570) abstract

Extended defects in 3C-SiC: Stacking faults, threading partial dislocations, and inverted domain boundaries, M Zimbone and A Sarikov and C Bongiorno and A Marzegalli and V Scuderi and C Calabretta and L Miglio and F La Via, ACTA MATERIALIA, 213, 116915 (2021). (DOI: 10.1016/j.actamat.2021.116915) abstract

Twin-boundary assisted crack tip plasticity and toughening in lamellar gamma-TiAl, A Neogi and R Janisch, ACTA MATERIALIA, 213, 116924 (2021). (DOI: 10.1016/j.actamat.2021.116924) abstract

A Thermal Transport Study of Branched Carbon Nanotubes with Cross and T-Junctions, WJ Chen and IL Chang, APPLIED SCIENCES-BASEL, 11, 5933 (2021). (DOI: 10.3390/app11135933) abstract

Nanoporosity evolution during dealloying: Interplay between chemical dissolution, material defects, coarsening and local structural rearrangements over long timescales, AS Sandupatla and A Chatterjee, ACTA MATERIALIA, 213, 116974 (2021). (DOI: 10.1016/j.actamat.2021.116974) abstract

Non-monotonic temperature evolution of nonlocal structure-dynamics correlation in CuZr glass-forming liquids*, WJ Jiang and MZ Li, CHINESE PHYSICS B, 30, 076102 (2021). (DOI: 10.1088/1674-1056/abf113) abstract

Atomistic Simulation Study of Impacts of Surface Carrier Scatterings on Carrier Transport in Pt Nanosheets, T Tanaka and T Kato and T Yajima and K Uchida, IEEE ELECTRON DEVICE LETTERS, 42, 1057-1060 (2021). (DOI: 10.1109/LED.2021.3077466) abstract

Atomistic simulations of syngas oxy-combustion in supercritical CO2, E Grajales-Gonzalez and M Monge-Palacios and SM Sarathy, JOURNAL OF CO2 UTILIZATION, 49, 101554 (2021). (DOI: 10.1016/j.jcou.2021.101554) abstract

Molecular dynamics simulation for mechanism revelation of the safety and nutrition of lipids and derivatives in food: State of the art, BB Nian and YJ Xu and YF Liu, FOOD RESEARCH INTERNATIONAL, 145, 110399 (2021). (DOI: 10.1016/j.foodres.2021.110399) abstract

Finite dimension unravels the structural features at the glass transition, JM Alonso and FO Sanchez-Varretti and MA Frechero, EUROPEAN PHYSICAL JOURNAL E, 44, 88 (2021). (DOI: 10.1140/epje/s10189-021-00098-7) abstract

Implementation of the parallel-tempering molecular dynamics method in deMon2k and application to the water hexamer, F Louisnard and G Geudtner and AM Koster and J Cuny, THEORETICAL CHEMISTRY ACCOUNTS, 140, 95 (2021). (DOI: 10.1007/s00214-021-02765-6) abstract

Molecular dynamics simulation of shock wave propagation and spall failure in single crystal copper under cylindrical impact, Y Chen and ZY Jian and SF Xiao and L Wang and XF Li and K Wang and HQ Deng and WY Hu, APPLIED PHYSICS EXPRESS, 14, 075504 (2021). (DOI: 10.35848/1882-0786/ac06de) abstract

Molecular dynamics simulations of phospholipid bilayer mechanoporation under different strain states-a comparison between GROMACS and LAMMPS, ATN Vo and MA Murphy and TW Stone and PK Phan and MI Baskes and RK Prabhu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 055015 (2021). (DOI: 10.1088/1361-651X/abfeaf) abstract

Effects of intercalated water on the lubricity of sliding layers under load: a theoretical investigation on MoS2, M Stella and CD Lorenz and MC Righi, 2D MATERIALS, 8, 035052 (2021). (DOI: 10.1088/2053-1583/ac07ed) abstract

Strong strain hardening in graphene/nanotwinned metal composites revealed by molecular dynamics simulations, C Zhang and C Lu and G Michal and JQ Li and R Wang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 201, 106460 (2021). (DOI: 10.1016/j.ijmecsci.2021.106460) abstract

Evaluation of nickel self-sputtering yields by molecular-dynamics simulation, NA Mauchamp and M Isobe and S Hamaguchi, JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A, 39, 043005 (2021). (DOI: 10.1116/6.0000979) abstract

Implementation of active probe rheology simulation technique for determining the viscoelastic moduli of soft matter, P Nourian and R Islam and R Khare, JOURNAL OF RHEOLOGY, 65, 617-632 (2021). (DOI: 10.1122/8.0000071) abstract

Investigation of hydration of potassium carbonate via reactive force- field molecular dynamics simulations, JQ Lin and Q Zhao and HT Huang and YM Xiao, JOURNAL OF ENERGY STORAGE, 39, 102601 (2021). (DOI: 10.1016/j.est.2021.102601) abstract

Molecular dynamic simulation of rutile surface bombardment by argon cluster ions, V Sirotkin, VACUUM, 189, 110255 (2021). (DOI: 10.1016/j.vacuum.2021.110255) abstract

Energy storage and dissipation of elastic-plastic deformation under shock compression: Simulation and Analysis, QL Xiong and ZH Li and T Shimada and T Kitamura, MECHANICS OF MATERIALS, 158, 103876 (2021). (DOI: 10.1016/j.mechmat.2021.103876) abstract

Insights on the initial stages of carbonization of sub-bituminous coal, B Saha and AS Patra and AK Mukherjee, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 106, 107868 (2021). (DOI: 10.1016/j.jmgm.2021.107868) abstract

Fracture fingerprint of polycrystalline C3N nanosheets: Theoretical basis, B Bagheri and MZ Dehaghani and ME Safa and P Zarrintaj and AH Mashhadzadeh and MR Ganjali and MR Saeb, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 106, 107899 (2021). (DOI: 10.1016/j.jmgm.2021.107899) abstract

Superelasticity and shape memory effect in zirconia nanoparticles, N Zhang and MA Zaeem, EXTREME MECHANICS LETTERS, 46, 101301 (2021). (DOI: 10.1016/j.eml.2021.101301) abstract

MAELAS: MAgneto-ELAStic properties calculation via computational high- throughput approach, P Nieves and S Arapan and SH Zhang and AP Kadzielawa and R Zhang and D Legut, COMPUTER PHYSICS COMMUNICATIONS, 264, 107964 (2021). (DOI: 10.1016/j.cpc.2021.107964) abstract

Simulation of large molecular systems with electronically-derived forces, J Castangna and F Martelli and KE Jordan and J Crain, COMPUTER PHYSICS COMMUNICATIONS, 264, 107959 (2021). (DOI: 10.1016/j.cpc.2021.107959) abstract

Molecular dynamics simulations of interaction and very first step oxidation in the surface of ferritic Fe-Cr alloy, YS Zhang and ZB Ma and WH Wang and K Li and YT Li and W Yang, COMPUTATIONAL MATERIALS SCIENCE, 195, 110500 (2021). (DOI: 10.1016/j.commatsci.2021.110500) abstract

Effects of high entropy and twin boundary on the nanoindentation of CoCrNiFeMn high-entropy alloy: A molecular dynamics study, SY Shuang and SJ Lu and B Zhang and C Bao and QH Kan and GZ Kang and X Zhang, COMPUTATIONAL MATERIALS SCIENCE, 195, 110495 (2021). (DOI: 10.1016/j.commatsci.2021.110495) abstract

Atomistic aspects of the temperature effect on fracture toughness of a silicon single crystal, GH Lee and SM Na and YJ Chung and HG Beom, COMPUTATIONAL MATERIALS SCIENCE, 195, 110489 (2021). (DOI: 10.1016/j.commatsci.2021.110489) abstract

A method to apply Piola-Kirchhoff stress in molecular statics simulation, A Ghasemi and W Gao, COMPUTATIONAL MATERIALS SCIENCE, 195, 110496 (2021). (DOI: 10.1016/j.commatsci.2021.110496) abstract

Energy absorption mechanisms of nanoscopic multilayer structures under ballistic impact loading, MAN Dewapriya and RE Miller, COMPUTATIONAL MATERIALS SCIENCE, 195, 110504 (2021). (DOI: 10.1016/j.commatsci.2021.110504) abstract

Exploring the different roles of graphene and its derivatives as nano- additives at amorphous carbon surface through reactive molecular dynamics approach, X Li and DK Zhang and KR Lee, COMPUTATIONAL MATERIALS SCIENCE, 195, 110499 (2021). (DOI: 10.1016/j.commatsci.2021.110499) abstract

Statistical abundance and stability of carbon nanostructures by combined condensation-annealing molecular dynamics simulations, A Allouch and J Mougenot and S Prasanna and A Michau and M Seydou and F Maurel and P Brault and K Hassouni, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1201, 113252 (2021). (DOI: 10.1016/j.comptc.2021.113252) abstract

Molecular dynamics simulation study of interaction mechanism between grain boundaries and subgrain boundaries in nano-cutting, PY Zhao and JW Wu and HF Chen and H Liu and D Li and JB Tan, JOURNAL OF MANUFACTURING PROCESSES, 67, 418-426 (2021). (DOI: 10.1016/j.jmapro.2021.04.075) abstract

Highly efficient parallel grand canonical simulations of interstitial- driven diffusion-deformation processes, SS Moeini-Ardakani and SM Taheri-Mousavi and J Li, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 055018 (2021). (DOI: 10.1088/1361-651X/ac01b9) abstract

Investigation of thermal properties of crystalline alpha quartz by employing different interatomic potentials: A molecular dynamic study, F Molaei and MS Moghadam and S Nouri, PHYSICS OF THE EARTH AND PLANETARY INTERIORS, 316, 106724 (2021). (DOI: 10.1016/j.pepi.2021.106724) abstract

Molecular Dynamics Simulations of the Effect of Temperature and Strain Rate on the Plastic Deformation of Body-Centered Cubic Iron Nanowires, Q Wu and Y Wang and T Han and HT Wang and LH Han and LL Bao, JOURNAL OF ENGINEERING MATERIALS AND TECHNOLOGY-TRANSACTIONS OF THE ASME, 143, 031007 (2021). (DOI: 10.1115/1.4050430) abstract

Theoretical study of the critical dynamic behaviors for pore collapse in explosive, Y Long and J Chen, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 055009 (2021). (DOI: 10.1088/1361-651X/abfd1c) abstract

Effects of order and disorder on the defect evolution of NiFe binary alloys from atomistic simulations, GJ Ge and FD Chen and XB Tang and CY Li and J Gao and SY Li and ZL Geng, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 498, 27-33 (2021). (DOI: 10.1016/j.nimb.2021.04.012) abstract

McChasy2: New Monte Carlo RBS/C simulation code designed for use with large crystalline structures, L Nowicki and J Jagielski and C Mieszczynski and K Skrobas and P Jozwik and O Dorosh, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 498, 9-14 (2021). (DOI: 10.1016/j.nimb.2021.04.004) abstract

Mechanical behaviour of 2D hybrid structure fabricated by doping graphene with triangular h-BN cells, ZQ Jia and GT Wang and LY Wang and C Tang and CY Wang, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 154, 110074 (2021). (DOI: 10.1016/j.jpcs.2021.110074) abstract

Icosahedral clusters in Cu100-xZrx (x=32,34,36,38.2,40 at.%) metallic glasses near the peak of glass-forming ability (x=36): A balance between population and encaging strength, TY Chang and ZM Wang and DH Xu, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 154, 110076 (2021). (DOI: 10.1016/j.jpcs.2021.110076) abstract

Atomistic insights into the deformation mechanism of a CoCrNi medium entropy alloy under nanoindentation, DP Hua and QS Xia and W Wang and Q Zhou and S Li and D Qian and JQ Shi and HF Wang, INTERNATIONAL JOURNAL OF PLASTICITY, 142, 102997 (2021). (DOI: 10.1016/j.ijplas.2021.102997) abstract

Coarse-grained molecular dynamics simulation of cis-1,4-polyisoprene with silica nanoparticles under extreme uniaxial tension, B Yuan and FL Zeng and C Peng and YS Wang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 055013 (2021). (DOI: 10.1088/1361-651X/abfeae) abstract

Computational study of crystal defect formation in Mo by a machine learning molecular dynamics potential, FJ Dominguez-Gutierrez and J Byggmastar and K Nordlund and F Djurabekova and U von Toussaint, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 055001 (2021). (DOI: 10.1088/1361-651X/abf152) abstract

Phase field dislocation dynamics (PFDD) modeling of non-Schmid behavior in BCC metals informed by atomistic simulations, H Kim and N Mathew and DJ Luscher and A Hunter, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 152, 104460 (2021). (DOI: 10.1016/j.jmps.2021.104460) abstract

Mechanical properties of single-walled penta-graphene-based nanotubes: A DFT and Classical molecular dynamics study, JM De Sousa and AL Aguiar and EC Girao and AF Fonseca and VR Coluci and DS Galvao, CHEMICAL PHYSICS, 547, 111187 (2021). (DOI: 10.1016/j.chemphys.2021.111187) abstract

Molecular dynamics and experimental study on the adhesion mechanism of polyvinyl alcohol (PVA) fiber in alkali-activated slag/fly ash, SZ Zhang and E Duque-Redondo and A Kostiuchenko and JS Dolado and G Ye, CEMENT AND CONCRETE RESEARCH, 145, 106452 (2021). (DOI: 10.1016/j.cemconres.2021.106452) abstract

Beneficial migration of sulfur element during scrap tire depolymerization with supercritical water: A molecular dynamics and DFT study, S Yan and DH Xia and XJ Liu, SCIENCE OF THE TOTAL ENVIRONMENT, 776, 145835 (2021). (DOI: 10.1016/j.scitotenv.2021.145835) abstract

A ductility criterion for bcc high entropy alloys, E Mak and BL Yin and WA Curtin, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 152, 104389 (2021). (DOI: 10.1016/j.jmps.2021.104389) abstract

Nanosleeves: Morphology transitions of infilled carbon nanotubes, MD Ding and F Xu and T Wang and CB Fu, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 152, 104398 (2021). (DOI: 10.1016/j.jmps.2021.104398) abstract

Study on Si-like and topologically close-packed structures during rapid solidification of Au-Si alloys, CY Ran and LL Zhou and YC Liang and YF Mo and Q Chen and ZA Tian and RS Liu and TH Gao and Q Xie, JOURNAL OF NON-CRYSTALLINE SOLIDS, 563, 120787 (2021). (DOI: 10.1016/j.jnoncrysol.2021.120787) abstract

Molecular dynamic simulation on the density of titanium dioxide and silver water-based nanofluids using ternary mixture model, MM Heyhat and M Abbasi and A Rajabpour, JOURNAL OF MOLECULAR LIQUIDS, 333, 115966 (2021). (DOI: 10.1016/j.molliq.2021.115966) abstract

Vacancy defect influence on nanofluid flow and absorbed thermal energy in a nanochannel affected by Universal Force Field via composed approach of embedded atom model/molecular dynamics method, MA Alazwari and NH Abu-Hamdeh and OK Nusier and A Karimipour, JOURNAL OF MOLECULAR LIQUIDS, 333, 115927 (2021). (DOI: 10.1016/j.molliq.2021.115927) abstract

Molecular dynamic simulations evaluating the effect of the stacking fault energy on defect formations in face-centered cubic metals subjected to high-energy particle irradiation, S Terayama and Y Iwase and S Hayakawa and T Okita and M Itakura and K Suzuki, COMPUTATIONAL MATERIALS SCIENCE, 195, 110479 (2021). (DOI: 10.1016/j.commatsci.2021.110479) abstract

ReaxFF reactive molecular dynamics study on oxidation behavior of 3C- SiC in H2O and O2, ZZ Chen and ZG Sun and XH Chen and YX Wu and XM Niu and YD Song, COMPUTATIONAL MATERIALS SCIENCE, 195, 110475 (2021). (DOI: 10.1016/j.commatsci.2021.110475) abstract

Effect of nanoparticles on interfacial mass transfer characteristics and mechanisms in liquid-liquid extraction by molecular dynamics simulation, FY Zhang and XD Wang and QL Wang and C Yang and T Qiu, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 173, 121236 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121236) abstract

Thermal transport in pristine and defective two-dimensional polyaniline (C3N), X Wu and Q Han, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 173, 121235 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121235) abstract

Substrate effect and temperature dependence of thermal transport characteristics in GaN-based graphene, WL Bao and ZL Wang and GF Chen, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 173, 121266 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121266) abstract

Multiscale constitutive model using data-driven yield function, H Park and M Cho, COMPOSITES PART B-ENGINEERING, 216, 108831 (2021). (DOI: 10.1016/j.compositesb.2021.108831) abstract

An insight into the temperature-dependent sintering mechanisms of metal nanoparticles through MD-based microstructural analysis, A Malti and A Kardani and A Montazeri, POWDER TECHNOLOGY, 386, 30-39 (2021). (DOI: 10.1016/j.powtec.2021.03.037) abstract

Atomic mixed-mode cohesive-zone dual constitutive laws of impurity- embrittled grain boundaries in polycrystalline solids via nanoscale field projection method, VP Nguyen and NT Mai and ST Choi, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 152, 104453 (2021). (DOI: 10.1016/j.jmps.2021.104453) abstract

An arbitrary Lagrangian Eulerian smoothed particle hydrodynamics (ALE- SPH) method with a boundary volume fraction formulation for fluid- structure interaction, B Jacob and B Drawert and TM Yi and L Petzold, ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS, 128, 274-289 (2021). (DOI: 10.1016/j.enganabound.2021.04.006) abstract

Nucleation of coupled body-centered-cubic and closed-packed structures in liquid Ni-Cr alloys, D Choudhuri and S Matteson and R Knox, SCRIPTA MATERIALIA, 199, 113857 (2021). (DOI: 10.1016/j.scriptamat.2021.113857) abstract

Phonon modes contribution in thermal rectification in graphene-C3B junction: A molecular dynamics study, L Kiani and J Hasanzadeh and F Yousefi and PA Anaraki, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 131, 114724 (2021). (DOI: 10.1016/j.physe.2021.114724) abstract

Superlubricity in bilayer isomeric tellurene and graphene/tellurene van der Waals heterostructures, GL Ru and WH Qi and YR Wei and KW Tang and TW Xue, TRIBOLOGY INTERNATIONAL, 159, 106974 (2021). (DOI: 10.1016/j.triboint.2021.106974) abstract

Improved thermal stability and tunable interfacial thermal resistance in a phosphorene/hBN bilayer heterostructure, T Li, PHYSICA E-LOW- DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 131, 114761 (2021). (DOI: 10.1016/j.physe.2021.114761) abstract

Unseeded, spontaneous nucleation of spherulitic magnesium calcite, M Prus and CH Li and K Kedra-Krolik and W Piasecki and K Lament and T Begovic and P Zarzycki, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 593, 359-369 (2021). (DOI: 10.1016/j.jcis.2021.03.002) abstract

An experimental and molecular dynamics study of the superlubricity enabled by hydration lubrication, Q Ma and PH Qi and GN Dong, APPLIED SURFACE SCIENCE, 553, 149590 (2021). (DOI: 10.1016/j.apsusc.2021.149590) abstract

The oxidation of Fe/Ni alloy surface with supercritical water: A ReaxFF molecular dynamics simulation, LQ Ai and HS Huang and YS Zhou and M Chen and YJ Lu, APPLIED SURFACE SCIENCE, 553, 149519 (2021). (DOI: 10.1016/j.apsusc.2021.149519) abstract

Modeling and computation of thermal and optical properties in silicene supported honeycomb bilayer and heterobilayer nanostructures, M Noshin and AI Khan and R Chakraborty and S Subrina, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 129, 105776 (2021). (DOI: 10.1016/j.mssp.2021.105776) abstract

A molecular dynamics study on tensile and low cycle fatigue behaviors of Ti single crystal nanowire, Y Ni and CW Zhou, PHYSICA SCRIPTA, 96, 075402 (2021). (DOI: 10.1088/1402-4896/abe256) abstract

Molecular insights into the weakening effect of water on cement/epoxy interface, ZC Yu and A Zhou and WY Ning and LH Tam, APPLIED SURFACE SCIENCE, 553, 149493 (2021). (DOI: 10.1016/j.apsusc.2021.149493) abstract

Strain-controlled DHP-graphene for ultrahigh-performance hydrogen purification, MH Wang and WR Zhai and SN Zhou and XQ Lu and CML Wu, APPLIED SURFACE SCIENCE, 553, 149575 (2021). (DOI: 10.1016/j.apsusc.2021.149575) abstract

Influence of nanostructure morphology on the heat transfer and flow characteristics in nanochannel, ST Yao and JS Wang and XL Liu, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 165, 106927 (2021). (DOI: 10.1016/j.ijthermalsci.2021.106927) abstract

Biaxial Strain Improving the Thermoelectric Performance of a Two- Dimensional MoS2/WS2 Heterostructure, X Zhao and GH Tang and YF Li and M Zhang and YA Nie, ACS APPLIED ELECTRONIC MATERIALS, 3, 2995-3004 (2021). (DOI: 10.1021/acsaelm.1c00187) abstract

Properties of alpha-Brass Nanoparticles II: Structure and Composition, J Weinreich and ML Paleico and J Behler, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 14897-14909 (2021). (DOI: 10.1021/acs.jpcc.1c02314) abstract

Molecular dynamics simulations of amino acid adsorption and transport at the acetonitrile-water-silica interface: the role of side chains, YP Wang and F Liang and SL Liu, RSC ADVANCES, 11, 21666-21677 (2021). (DOI: 10.1039/d1ra03982b) abstract

Angular-dependent interatomic potential for large-scale atomistic simulation of iron: Development and comprehensive comparison with existing interatomic models, S Starikov and D Smirnova and T Pradhan and Y Lysogorskiy and H Chapman and M Mrovec and R Drautz, PHYSICAL REVIEW MATERIALS, 5, 063607 (2021). (DOI: 10.1103/PhysRevMaterials.5.063607) abstract

Contacts transition induced stiffening mechanism in CNT-network/epoxy composites, K Duan and SH Liu and XB Li and L Li and YJ Hu and XL Wang, CARBON, 178, 767-774 (2021). (DOI: 10.1016/j.carbon.2021.03.060) abstract

Collapse phase diagram of carbon nanotubes with arbitrary number of walls. Collapse modes and macroscopic analog, Y Magnin and F Rondepierre and W Cui and DJ Dunstan and A San-Miguel, CARBON, 178, 552-562 (2021). (DOI: 10.1016/j.carbon.2021.03.031) abstract

Impacts from the stacking morphology on the tensile performance of double-walled carbon nanotube bundles, HQ Wei and HF Zhan and YJ Wang and YZ Gu and SK Wang and ZG Zhang and M Li, CARBON, 178, 345-354 (2021). (DOI: 10.1016/j.carbon.2021.03.023) abstract

Coarse grained simulation of the aggregation and structure control of polyethylene nanocrystals, A Flachmuller and S Mecking and C Peter, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 264001 (2021). (DOI: 10.1088/1361-648X/abf881) abstract

Triaxial tension-induced damage behavior of nanocrystalline NiTi alloy and its dependence on grain size, F Wang and L He and XG Zeng and ZP Qi and B Song and X Yang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 77, 90-99 (2021). (DOI: 10.1016/j.jmst.2020.10.041) abstract

DFT and force-field based MD simulations of formamide intercalation in LDH and its exfoliated form, SR Tavares and PIR Moraes and AA Leitao, APPLIED SURFACE SCIENCE, 552, 149450 (2021). (DOI: 10.1016/j.apsusc.2021.149450) abstract

Origins of ductile plasticity in a polycrystalline gallium arsenide during scratching: MD simulation study, PF Fan and S Goel and XC Luo and YD Yan and YQ Geng and Y He, APPLIED SURFACE SCIENCE, 552, 149489 (2021). (DOI: 10.1016/j.apsusc.2021.149489) abstract

Modifying Li+ and Anion Diffusivities in Polyacetal Electrolytes: A Pulsed-Field-Gradient NMR Study of Ion Self-Diffusion, DM Halat and RL Snyder and S Sundararaman and Y Choo and KW Gao and ZJ Hoffman and BA Abel and LS Grundy and MD Galluzzo and MP Gordon and H Celik and JJ Urban and D Prendergast and GW Coates and NP Balsara and JA Reimer, CHEMISTRY OF MATERIALS, 33, 4915-4926 (2021). (DOI: 10.1021/acs.chemmater.1c00339) abstract

From Femtoseconds to Gigaseconds: The SolDeg Platform for the Performance Degradation Analysis of Silicon Heterojunction Solar Cells, D Unruh and RV Meidanshahi and C Hansen and S Manzoor and MI Bertoni and SM Goodnick and GT Zimanyi, ACS APPLIED MATERIALS & INTERFACES, 13, 32424-32434 (2021). (DOI: 10.1021/acsami.1c04716) abstract

Molecular dynamics and inverse micromechanical study of thermoelastic properties of epoxy/POSS nanocomposites, N Ki and S Kwon and IS Jeon and HJ Choi and JG Lee and S Yang, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 35, 3059-3067 (2021). (DOI: 10.1007/s12206-021-0628-7) abstract

Characterization and criteria of phase transformations and lattice slipping in potassium dihydrogen phosphate crystals, SY Yang and LC Zhang and ZH Wu, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 5955-5965 (2021). (DOI: 10.1111/jace.17955) abstract

Molecular dynamics simulations of lauric acid confined in carbon nanotube with high thermal conductivity, SY Wu and W Jiang and XY Ma and DQ Peng, PHASE TRANSITIONS, 94, 436-444 (2021). (DOI: 10.1080/01411594.2021.1945597) abstract

Crystal nucleation in colloidal rod suspensions: The effect of depletant size, JA Wood and YW Liu and A Widmer-Cooper, JOURNAL OF CHEMICAL PHYSICS, 154, 244505 (2021). (DOI: 10.1063/5.0052623) abstract

Effects of hot spot distance on explosive ignition and reaction growth: A reactive molecular dynamics simulation study, RQ Liu and SJ Wang and XN Huang and YS Wen and XG Dai and YQ Wu and FL Huang, JOURNAL OF APPLIED PHYSICS, 129, 245903 (2021). (DOI: 10.1063/5.0051209) abstract

The study of the optical phonon frequency of 3C-SiC by molecular dynamics simulations with deep neural network potential, W Chen and LS Li, JOURNAL OF APPLIED PHYSICS, 129, 244104 (2021). (DOI: 10.1063/5.0049464) abstract

Molecular dynamics investigation of the stopping power of warm dense hydrogen for electrons, Y Liu and X Liu and S Zhang and H Liu and CJ Mo and ZG Fu and JY Dai, PHYSICAL REVIEW E, 103, 063215 (2021). (DOI: 10.1103/PhysRevE.103.063215) abstract

Flowerlike Multipetal Structures of Nanoparticles Decorated by Amphiphilic Homopolymers, AS Ushakova and AA Lazutin and VV Vasilevskaya, MACROMOLECULES, 54, 6285-6295 (2021). (DOI: 10.1021/acs.macromol.1c00467) abstract

Calculation of Solid-Fluid Interfacial Free Energy with Consideration of Solid Deformation by Molecular Dynamics Simulations, TH Wu and A Firoozabadi, JOURNAL OF PHYSICAL CHEMISTRY A, 125, 5841-5848 (2021). (DOI: 10.1021/acs.jpca.1c00735) abstract

Extending the timescale of molecular simulations by using time- temperature superposition: rheology of ionic liquids, A Balogun and D Lazarenko and F Khabaz and R Khare, SOFT MATTER, 17, 7210-7220 (2021). (DOI: 10.1039/d1sm00701g) abstract

How the hydroxylation state of the (110)-rutile TiO2 surface governs its electric double layer properties, S Groh and H Sassnick and VG Ruiz and J Dzubiella, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 14770-14782 (2021). (DOI: 10.1039/d1cp02043a) abstract

Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon, Y Lysogorskiy and C van der Oord and A Bochkarev and S Menon and M Rinaldi and T Hammerschmidt and M Mrovec and A Thompson and G Csanyi and C Ortner and R Drautz, NPJ COMPUTATIONAL MATERIALS, 7, 97 (2021). (DOI: 10.1038/s41524-021-00559-9) abstract

Experimental Test of the Edwards Volume Ensemble for Tapped Granular Packings, Y Yuan and Y Xing and J Zheng and ZF Li and HF Yuan and SY Mang and ZK Zeng and CJ Xia and H Tong and W Kob and J Zhang and YJ Wang, PHYSICAL REVIEW LETTERS, 127, 018002 (2021). (DOI: 10.1103/PhysRevLett.127.018002) abstract

Quadrupole-mediated dielectric response and the charge-asymmetric solvation of ions in water, SJ Cox and KK Mandadapu and PL Geissler, JOURNAL OF CHEMICAL PHYSICS, 154, 244502 (2021). (DOI: 10.1063/5.0051399) abstract

Hexafluoroisopropyl Trifluoromethanesulfonate-Driven Easily Li+ Desolvated Electrolyte to Afford Li||NCM811 Cells with Efficient Anode/Cathode Electrolyte Interphases, X Li and JD Liu and J He and HP Wang and SH Qi and DX Wu and JD Huang and F Li and W Hu and JM Ma, ADVANCED FUNCTIONAL MATERIALS, 31, 2104395 (2021). (DOI: 10.1002/adfm.202104395) abstract

In-Built Quasi-Solid-State Poly-Ether Electrolytes Enabling Stable Cycling of High-Voltage and Wide-Temperature Li Metal Batteries, Y Chen and F Huo and SM Chen and WB Cai and SJ Zhang, ADVANCED FUNCTIONAL MATERIALS, 31, 2102347 (2021). (DOI: 10.1002/adfm.202102347) abstract

Strain-Tunable Carbon Nanothread-Derived Membranes for Water Desalination, PG Demingos and RA Pagnussatti and AR Muniz, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 7311-7319 (2021). (DOI: 10.1021/acs.jpcb.1c03839) abstract

Thermal Transport in Polyethylene: The Effect of Force Fields and Crystallinity, S Saether and M Falck and ZL Zhang and A Lervik and JY He, MACROMOLECULES, 54, 6563-6574 (2021). (DOI: 10.1021/acs.macromol.1c00633) abstract

Near-Substrate Gradients in Chain Relaxation and Viscosity in a Model Low-Molecular Weight Polymer, T Rahman and DS Simmons, MACROMOLECULES, 54, 5935-5949 (2021). (DOI: 10.1021/acs.macromol.0c02888) abstract

Overview of Molecular Dynamics Simulation of Natural Gas Hydrate at Nanoscale, RR Qi and XW Qin and H Bian and C Lu and L Yu and C Ma, GEOFLUIDS, 2021, 6689254 (2021). (DOI: 10.1155/2021/6689254) abstract

Water Dynamics in NH2-MIL-125: Insights from a Combined H-1 NMR Relaxometry and Computational Investigation, S Pizzanelli and A Freni and AH Farmahini and LG Gordeeva and L Sarkisov and MV Solovyeva and C Forte, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 14416-14429 (2021). (DOI: 10.1021/acs.jpcc.1c02045) abstract

A Molecular-Level Interface Design Enabled High-Strength and High- Toughness Carbon Nanotube Buckypaper, LL Shen and YS Zhao and PS Owuor and C Wang and C Sui and S Jia and J Liang and L Liu and J Lou, MACROMOLECULAR MATERIALS AND ENGINEERING, 306, 2100244 (2021). (DOI: 10.1002/mame.202100244) abstract

Phase transition in electrorheological plasmas, C Dietz and J Budak and T Kamprich and M Kretschmer and MH Thoma, CONTRIBUTIONS TO PLASMA PHYSICS, 61, e202100079 (2021). (DOI: 10.1002/ctpp.202100079) abstract

Oxygenation of Diamond Surfaces via Hummer's Method, AB Puthirath and EF Oliveira and GH Gao and N Chakingal and H Kannan and CX Li and X Zhang and A Biswas and MR Neupane and BB Pate and DA Ruzmetov and AG Birdwell and TG Ivanov and DS Galvao and R Vajtai and PM Ajayan, CHEMISTRY OF MATERIALS, 33, 4977-4987 (2021). (DOI: 10.1021/acs.chemmater.1c00772) abstract

All-Atom Molecular Dynamics Simulations of the Temperature Response of Densely Grafted Polyelectrolyte Brushes, HS Sachar and BS Chava and TH Pial and S Das, MACROMOLECULES, 54, 6342-6354 (2021). (DOI: 10.1021/acs.macromol.1c00922) abstract

Computation of the Thermal Expansion Coefficient of Graphene with Gaussian Approximation Potentials, I Demiroglu and Y Karaaslan and T Kocabas and M Keceli and A Vazquez-Mayagoitia and C Sevik, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 14409-14415 (2021). (DOI: 10.1021/acs.jpcc.1c01888) abstract

First-Principles-Based Machine-Learning Molecular Dynamics for Crystalline Polymers with van der Waals Interactions, SJ Hong and H Chun and J Lee and BH Kim and MH Seo and J Kang and B Han, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12, 6000-6006 (2021). (DOI: 10.1021/acs.jpclett.1c01140) abstract

Exploring Nanoscale Lubrication Mechanisms of Multilayer MoS2 During Sliding: The Effect of Humidity, VEP Claerbout and P Nicolini and T Polcar, FRONTIERS IN CHEMISTRY, 9, 684441 (2021). (DOI: 10.3389/fchem.2021.684441) abstract

Mechanical Frustration of Phase Separation in the Cell Nucleus by Chromatin, YJ Zhang and DSW Lee and Y Meir and CP Brangwynne and NS Wingreen, PHYSICAL REVIEW LETTERS, 126, 258102 (2021). (DOI: 10.1103/PhysRevLett.126.258102) abstract

Experimentally validated atomistic simulation of the effect of relevant grinding parameters on work piece topography, internal stresses, and microstructure, SJ Eder and PG Grutzmacher and T Spenger and H Heckes and H Rojacz and A Nevosad and F Haas, FRICTION (2021). (DOI: 10.1007/s40544-021-0523-3) abstract

Regulating Ag Wettability via Modulating Surface Stoichiometry of ZnO Substrates for Flexible Electronics, T Lee and D Kim and ME Suk and G Bang and J Choi and JS Bae and JH Yoon and WJ Moon and D Choi, ADVANCED FUNCTIONAL MATERIALS, 31, 2104372 (2021). (DOI: 10.1002/adfm.202104372) abstract

Twisted-shape selection of self-assembled Si < 100 > nanobelts and nanowires, V Danesh and HN Pishkenari and H Zohoor, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 54, 255305 (2021). (DOI: 10.1088/1361-6463/abf227) abstract

Structural Transitions in Glassy Atactic Polystyrene Using Transition- State Theory, GG Vogiatzis and LCA van Breemen and M Hutter, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 7273-7289 (2021). (DOI: 10.1021/acs.jpcb.1c02618) abstract

Self-folding and self-scrolling mechanisms of edge-deformed graphene sheets: a molecular dynamics study, ML Pereira and LA Ribeiro, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 15313-15318 (2021). (DOI: 10.1039/d1cp02117f) abstract

Atomistic insights into the structure and elasticity of densified 45S5 bioactive glasses, Y Ouldhnini and A Atila and S Ouaskit and A Hasnaoui, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 15292-15301 (2021). (DOI: 10.1039/d1cp02192c) abstract

Molecular dynamics study of wetting of alkanes on water: from high temperature to the supercooled region and the influence of second inflection points of interfacial tensions, P Neupane and G Wilemski, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 14465-14476 (2021). (DOI: 10.1039/d1cp01108a) abstract

Structural transition in two-dimensional Hertzian spheres in the presence of random pinning, EN Tsiok and YD Fomin and EA Gaiduk and VN Ryzhov, PHYSICAL REVIEW E, 103, 062612 (2021). (DOI: 10.1103/PhysRevE.103.062612) abstract

Comparative analysis of porosity coarse-graining techniques for discrete element simulations of dense particulate systems, M Kalderon and E Smith and C O'Sullivan, COMPUTATIONAL PARTICLE MECHANICS (2021). (DOI: 10.1007/s40571-021-00402-4) abstract

Comparing simulated specific heat of liquid polymers and oligomers to experiments, HY Gao and TPW Menzel and MH Muser and D Mukherji, PHYSICAL REVIEW MATERIALS, 5, 065605 (2021). (DOI: 10.1103/PhysRevMaterials.5.065605) abstract

Probing the nucleation of iron in Earth's core using molecular dynamics simulations of supercooled liquids, AJ Wilson and AM Walker and D Alfe and CJ Davies, PHYSICAL REVIEW B, 103, 214113 (2021). (DOI: 10.1103/PhysRevB.103.214113) abstract

Strain and defect engineering of graphene for hydrogen storage via atomistic modelling, D Kag and N Luhadiya and ND Patil and SI Kundalwal, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 46, 22599-22610 (2021). (DOI: 10.1016/j.ijhydene.2021.04.098) abstract

Ultra-coarse-graining of homopolymers in inhomogeneous systems, F Berressem and C Scherer and D Andrienko and A Nikoubashman, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 254002 (2021). (DOI: 10.1088/1361-648X/abf6e2) abstract

Molecular Dynamics Study of Mechanism of Solid-Liquid Interface Migration and Defect Formation in Al3Sm Alloy, H Song and MI Mendelev, JOM, 73, 2312-2319 (2021). (DOI: 10.1007/s11837-021-04733-8) abstract

Modeling the Ga/As binary system across temperatures and compositions from first principles, G Imbalzano and M Ceriotti, PHYSICAL REVIEW MATERIALS, 5, 063804 (2021). (DOI: 10.1103/PhysRevMaterials.5.063804) abstract

Magnetic anisotropy from linear defect structures in correlated electron systems, M Pal and L Bettmann and A Kreisel and PJ Hirschfeld, PHYSICAL REVIEW B, 103, 245132 (2021). (DOI: 10.1103/PhysRevB.103.245132) abstract

Fracture mechanics of methane clathrate hydrates, JJ Liu and K Xu and L Yang and YW Lin and T Li and XZ Gao and ZS Zhang and JY Wu, ACTA MECHANICA SINICA, 37, 1387-1394 (2021). (DOI: 10.1007/s10409-021-01105-y) abstract

Effect of vacancy defects on the thermal transport of beta-Ga2O3, J Munshi and A Roy and S Hansen and CE Ekuma and G Balasubramanian, MOLECULAR SIMULATION, 47, 1017-1021 (2021). (DOI: 10.1080/08927022.2021.1941943) abstract

A real-time TEM study of the deformation mechanisms in beta-Ti reinforced bulk metallic glass composites, L Tian and RL Narayan and K Zhou and R Babicheva and U Ramamurty and ZW Shan, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 818, 141427 (2021). (DOI: 10.1016/j.msea.2021.141427) abstract

Strain induced crystallization of polymers at and above the crystallization temperature by coarse-grained simulations, H Nagaraj and G Clavier and B Latour and A Dequidt and J Devemy and S Garruchet and F Goujon and N Martzel and R Blaak and E Munch and P Malfreyt, JOURNAL OF CHEMICAL PHYSICS, 154, 234902 (2021). (DOI: 10.1063/5.0050562) abstract

Deep learning combined with IAST to screen thermodynamically feasible MOFs for adsorption-based separation of multiple binary mixtures, R Anderson and DA Gomez-Gualdron, JOURNAL OF CHEMICAL PHYSICS, 154, 234102 (2021). (DOI: 10.1063/5.0048736) abstract

Fast Surface Dynamics on a Metallic Glass Nanowire, D Chatterjee and A Annamareddy and J Ketkaew and J Schroers and D Morgan and PM Voyles, ACS NANO, 15, 11309-11316 (2021). (DOI: 10.1021/acsnano.1c00500) abstract

Thermal conductivity of short tungsten disulfide nanotubes: A molecular dynamics study, J Wan and C Tan and Y Rong and L Zhang and HF Cai, JOURNAL OF APPLIED PHYSICS, 129, 235110 (2021). (DOI: 10.1063/5.0054657) abstract

Cooperative DNA looping by PRC2 complexes, XC Lin and R Leicher and SX Liu and B Zhang, NUCLEIC ACIDS RESEARCH, 49, 6238-6248 (2021). (DOI: 10.1093/nar/gkab441) abstract

Full-spectrum thermal analysis in twisted bilayer graphene, WX Liu and YQ Wu and Y Hong and B Hou and JC Zhang and YN Yue, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 19166-19172 (2021). (DOI: 10.1039/d1cp01715b) abstract

How chains and rings affect the dynamic magnetic susceptibility of a highly clustered ferrofluid, PJ Camp and AO Ivanov and JO Sindt, PHYSICAL REVIEW E, 103, 062611 (2021). (DOI: 10.1103/PhysRevE.103.062611) abstract

Effects of La2O3 Addition into CaO-SiO2 Slag: Structural Evolution and Impurity Separation from Si-Sn Alloy, MY Zhu and GC Wu and A Azarov and E Monakhov and K Tang and M Muller and J Safarian, METALLURGICAL AND MATERIALS TRANSACTIONS B-PROCESS METALLURGY AND MATERIALS PROCESSING SCIENCE, 52, 3045-3063 (2021). (DOI: 10.1007/s11663-021-02232-4) abstract

Single Chain Hydration and Dynamics of Mussel-Inspired Soybean-Based Adhesive, AH Mokarizadeh and N Kumar and A Joy and A Dhinojwala and M Tsige, JOM, 73, 2460-2470 (2021). (DOI: 10.1007/s11837-021-04756-1) abstract

Multiscale modeling of structure formation of C-60 on insulating CaF2 substrates, W Janke and T Speck, JOURNAL OF CHEMICAL PHYSICS, 154, 234701 (2021). (DOI: 10.1063/5.0051188) abstract

Interfacial engineering for the enhancement of interfacial thermal conductance in GaN/AlN heterostructure, QJ Wang and XJ Wang and XJ Liu and J Zhang, JOURNAL OF APPLIED PHYSICS, 129, 235102 (2021). (DOI: 10.1063/5.0052742) abstract

Phononic analyses of rectangular graphene and annular graphene under in-plane shear stress, QG Li and XM Zhang and C Si and L Han and YJ Zhong and XD Wang and L Jiao, JOURNAL OF APPLIED PHYSICS, 129, 233101 (2021). (DOI: 10.1063/5.0048169) abstract

Investigation of the thermal conductivity of tetrabenzo8circulene (TB8C) by molecular dynamics simulation, FS Dias and WS Machado, MOLECULAR SIMULATION, 47, 1002-1009 (2021). (DOI: 10.1080/08927022.2021.1940165) abstract

Physical Characterization of Triolein and Implications for Its Role in Lipid Droplet Biogenesis, S Kim and GA Voth, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 6874-6888 (2021). (DOI: 10.1021/acs.jpcb.1c03559) abstract

Thermoset resin curing simulation using quantum-chemical reaction path calculation and dissipative particle dynamics, Y Kawagoe and G Kikugawa and K Shirasu and T Okabe, SOFT MATTER, 17, 6707-6717 (2021). (DOI: 10.1039/d1sm00600b) abstract

Effects of Boundary Conditions on Microstructure-Sensitive Fatigue Crystal Plasticity Analysis, KS Stopka and M Yaghoobi and JE Allison and DL McDowell, INTEGRATING MATERIALS AND MANUFACTURING INNOVATION, 10, 393-412 (2021). (DOI: 10.1007/s40192-021-00219-2) abstract

Electronic Structure of Water from Koopmans-Compliant Functionals, JM de Almeida and NL Nguyen and N Colonna and W Chen and CR Miranda and A Pasquarello and N Marzari, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 3923-3930 (2021). (DOI: 10.1021/acs.jctc.1c00063) abstract

Hydrocarbon Self-Diffusion and Assessing the Validity of Graham's Law under Nanoporous Confinement in Shales, F Perez and D Devegowda, ENERGY & FUELS, 35, 10512-10518 (2021). (DOI: 10.1021/acs.energyfuels.1c00735) abstract

Universal Model for Predicting the Thermal Boundary Conductance of a Multilayered-Metal-Dielectric Interface, HT Aller and JA Malen and AJH McGaughey, PHYSICAL REVIEW APPLIED, 15, 064043-I (2021). (DOI: 10.1103/PhysRevApplied.15.064043) abstract

Integration of boron arsenide cooling substrates into gallium nitride devices, OOS Kang and M Li and H Wu and H Nguyen and T Aoki and YJ Hu, NATURE ELECTRONICS, 4, 416-423 (2021). (DOI: 10.1038/s41928-021-00595-9) abstract

Defect agglomeration induces a reduction in radiation damage resistance of In-rich InxGa1-xN, S Zhang and BW Wang and LM Zhang and N Liu and TS Wang and BH Duan and XG Xu, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 54, 245104 (2021). (DOI: 10.1088/1361-6463/abecb5) abstract

Detecting bound polymer layers in attractive polymer-nanoparticle hybrids, H Emamy and FW Starr and SK Kumar, NANOSCALE, 13, 12910-12915 (2021). (DOI: 10.1039/d1nr02395k) abstract

Effect of Defects on the Interfacial Thermal Conductance between n-Heneicosane in Solid and Liquid Phases and a Graphene Monolayer, TH Zhou and HK Chilukoti and ZH Wu and F Muller-Plathe, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 14149-14162 (2021). (DOI: 10.1021/acs.jpcc.1c04676) abstract

Boron Nitride Nanotube-Salt-Water Hybrid: Toward Zero-Dimensional Liquid Water and Highly Trapped Immobile Single Anions Inside One- Dimensional Nanostructures, BS Chava and YB Wang and S Das, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 14006-14013 (2021). (DOI: 10.1021/acs.jpcc.1c01683) abstract

Molecular Dynamics Simulations of Vapor-Liquid Interface Properties of n-Heptane/Nitrogen at Subcritical and Transcritical Conditions, S Chakraborty and HW Ge and L Qiao, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 6968-6985 (2021). (DOI: 10.1021/acs.jpcb.1c03037) abstract

Neat and Aqueous Polyelectrolytes under a Steady-Shear Flow, PA Bonnaud and H Ushiyama and S Tejima and JI Fujita, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 6930-6944 (2021). (DOI: 10.1021/acs.jpcb.1c02298) abstract

Molecular dynamics simulations of simplified sodium borosilicate glasses: the effect of composition on structure and dynamics, P Sahu and SM Ali and KT Shenoy and S Mohan and A Arvind and G Sugilal and CP Kaushik, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 14898-14912 (2021). (DOI: 10.1039/d1cp00207d) abstract

Vortex states in an acoustic Weyl crystal with a topological lattice defect, Q Wang and Y Ge and HX Sun and HR Xue and D Jia and YJ Guan and SQ Yuan and B Zhang and YD Chong, NATURE COMMUNICATIONS, 12, 3654 (2021). (DOI: 10.1038/s41467-021-23963-7) abstract

Ultrafast phase transitions in polyamorphic materials triggered by swift heavy ion impacts, H Vazquez and F Djurabekova, PHYSICAL REVIEW MATERIALS, 5, 065603 (2021). (DOI: 10.1103/PhysRevMaterials.5.065603) abstract

Molecular Dynamics Simulation of Thermal Conductivity of Al2O3/PDMS Composites, YZ Du and H Zhang and SL Yuan, ACTA CHIMICA SINICA, 79, 787-793 (2021). (DOI: 10.6023/A21030098) abstract

Molecular dynamics simulation of nanoindentation in Al and Fe: On the influence of system characteristics, HT Luu and SL Dang and TV Hoang and N Gunkelmann, APPLIED SURFACE SCIENCE, 551, 149221 (2021). (DOI: 10.1016/j.apsusc.2021.149221) abstract

Molecular dynamics simulations of scratching characteristics in vibration-assisted nano-scratch of single-crystal silicon, Y Chen and ZW Hu and JF Jin and L Li and YQ Yu and Q Peng and XP Xu, APPLIED SURFACE SCIENCE, 551, 149451 (2021). (DOI: 10.1016/j.apsusc.2021.149451) abstract

Response of an amorphous/crystalline interface to nanoindentation: an atomistic study, KE Avila and VH Vardanyan and S Kuchemann and HM Urbassek, APPLIED SURFACE SCIENCE, 551, 149285 (2021). (DOI: 10.1016/j.apsusc.2021.149285) abstract

Effect of Surface Nanopatterning on Slip: The Case of Couette Flow of Long-Chain Polyethylene Melt Flowing Past Gold Surfaces, AP Sgouros and DS Tsagkalakis and DN Theodorou, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 6681-6696 (2021). (DOI: 10.1021/acs.jpcb.1c02546) abstract

Influence of the second phase on protein adsorption on biodegradable Mg alloys' surfaces: Comparative experimental and molecular dynamics simulation studies, HY Wang and HN Yuan and JM Wang and EG Zhang and MY Bai and YF Sun and JF Wang and SJ Zhu and YF Zheng and SK Guan, ACTA BIOMATERIALIA, 129, 323-332 (2021). (DOI: 10.1016/j.actbio.2021.03.063) abstract

Fracture behavior of SiGe nanosheets: Mechanics of monocrystalline vs. polycrystalline structure, MZ Dehaghani and ME Safa and F Yousefi and A Salmankhani and Z Karami and A Dadrasi and AH Mashhadzadeh and FJ Stadler and MR Saeb, ENGINEERING FRACTURE MECHANICS, 251, 107782 (2021). (DOI: 10.1016/j.engfracmech.2021.107782) abstract

Impact resistance of short carbon fibre-carbon nanotube-polymer matrix hybrid composites: A stochastic multiscale approach, R Ansari and M Ahmadi and S Rouhi, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART L-JOURNAL OF MATERIALS-DESIGN AND APPLICATIONS, 235, 1925-1936 (2021). (DOI: 10.1177/14644207211015267) abstract

Measuring simulated hydrogen diffusion in symmetric tilt nickel grain boundaries and examining the relevance of the Borisov relationship for individual boundary diffusion, DE Page and KF Varela and OK Johnson and DT Fullwood and ER Homer, ACTA MATERIALIA, 212, 116882 (2021). (DOI: 10.1016/j.actamat.2021.116882) abstract

Reinforcement of polymer nanocomposites by a-graphyne nanotubes: A multiscale simulation, G Najafi and MM Mashhadi and MMS Fakhrabadi, COMPUTATIONAL MATERIALS SCIENCE, 194, 110431 (2021). (DOI: 10.1016/j.commatsci.2021.110431) abstract

Atomistic study and continuum modeling of solute strengthening in slip- CTB interaction, JX Mao and DY Hu and J Song and FC Meng and RQ Wang, COMPUTATIONAL MATERIALS SCIENCE, 194, 110430 (2021). (DOI: 10.1016/j.commatsci.2021.110430) abstract

Columnar grain-driven plasticity and cracking in nanotwinned FCC metals, QJL Fang and F Sansoz, ACTA MATERIALIA, 212, 116925 (2021). (DOI: 10.1016/j.actamat.2021.116925) abstract

Atomic-level mechanism of spallation microvoid nucleation in medium entropy alloys under shock loading, ZC Xie and Y Chen and HY Wang and LH Dai, SCIENCE CHINA-TECHNOLOGICAL SCIENCES, 64, 1360-1370 (2021). (DOI: 10.1007/s11431-021-1814-y) abstract

Development of modified embedded-atom model and molecular dynamics simulation of cesium, WM Lv and LM Yan and ZM Wang and DQ Zhang and XJ Li and H Wang and YD Hu and BH Yue, COMPUTATIONAL MATERIALS SCIENCE, 194, 110451 (2021). (DOI: 10.1016/j.commatsci.2021.110451) abstract

Insights into the tensile behavior of polymer nanofibers with hierarchically twisted chains, H Liu and CH Wang and J Tan and WM Yang and LS Cheng, COMPUTATIONAL MATERIALS SCIENCE, 194, 110463 (2021). (DOI: 10.1016/j.commatsci.2021.110463) abstract

Atomistic modeling of meso-timescale processes with SEAKMC: A perspective and recent developments, S Hayakawa and J Isaacs and HR Medal and HX Xu, COMPUTATIONAL MATERIALS SCIENCE, 194, 110390 (2021). (DOI: 10.1016/j.commatsci.2021.110390) abstract

Tuning nanoscale adhesive contact behavior to a near ideal Hertzian state via graphene coverage, YC Chen and ZZ Guan and W Yang and YT Yao and HL Wang, COMPUTATIONAL MATERIALS SCIENCE, 194, 110427 (2021). (DOI: 10.1016/j.commatsci.2021.110427) abstract

Indentation and scratching of iron by a rotating tool-a molecular dynamics study, IA Alhafez and CJ Ruestes and EM Bringa and HM Urbassek, COMPUTATIONAL MATERIALS SCIENCE, 194, 110445 (2021). (DOI: 10.1016/j.commatsci.2021.110445) abstract

Dynamic recrystallization of Silver nanocubes during high-velocity impacts, DF Rojas and OK Orhan and M Ponga, ACTA MATERIALIA, 212, 116892 (2021). (DOI: 10.1016/j.actamat.2021.116892) abstract

Deep neural network potentials for diffusional lithium isotope fractionation in silicate melts, HY Luo and BB Karki and DB Ghosh and HM Bao, GEOCHIMICA ET COSMOCHIMICA ACTA, 303, 38-50 (2021). (DOI: 10.1016/j.gca.2021.03.031) abstract

Mechanism of nanocrystallization temperature shifting during ion irradiation of metallic glasses, L Shao and D Chen and A Zare and DA Lucca, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 497, 28-33 (2021). (DOI: 10.1016/j.nimb.2021.03.012) abstract

Molecular dynamics study of electrocoalescence of pure water and salty nanodroplets, LJ Li and QQ Cao and H Liu and X Qiao, JOURNAL OF MOLECULAR LIQUIDS, 332, 115895 (2021). (DOI: 10.1016/j.molliq.2021.115895) abstract

Grain size-dependent energy partition in phase transition of NiTi shape memory alloys studied by molecular dynamics simulation, K Nie and MP Li and WP Wu and QP Sun, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 221, 31-41 (2021). (DOI: 10.1016/j.ijsolstr.2020.02.027) abstract

Characterization of the strain rate effect under uniaxial loading for nanoporous gold, GZ Voyiadjis and MH Saffarini and CJ Ruestes, COMPUTATIONAL MATERIALS SCIENCE, 194, 110425 (2021). (DOI: 10.1016/j.commatsci.2021.110425) abstract

Periodic boundary conditions for arbitrary deformations in molecular dynamics simulations, PL Barclay and DZ Zhang, JOURNAL OF COMPUTATIONAL PHYSICS, 435, 110238 (2021). (DOI: 10.1016/ abstract

Molecular dynamics simulation of sub/supercritical evaporation with n-butanol/n-heptane blended fuel, MR Wei and SW Yang and H Sun and Y Wang and GL Guo, FUEL, 294, 120556 (2021). (DOI: 10.1016/j.fuel.2021.120556) abstract

Mechanical and viscoelastic properties of wrinkled graphene reinforced polymer nanocomposites - Effect of interlayer sliding within graphene sheets, YT Wang and ZX Meng, CARBON, 177, 128-137 (2021). (DOI: 10.1016/j.carbon.2021.02.071) abstract

Study on subsurface damage mechanism of gallium nitride in nano- grinding, CY Zhang and ZG Dong and S Yuan and XG Guo and RK Kang and DM Guo, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 128, 105760 (2021). (DOI: 10.1016/j.mssp.2021.105760) abstract

Anomalously low friction of confined monolayer water with a quadrilateral structure, JCA Li and YB Zhu and J Xia and JC Fan and HA Wu and FC Wang, JOURNAL OF CHEMICAL PHYSICS, 154, 224508 (2021). (DOI: 10.1063/5.0053361) abstract

Tuning the solvation of indigo in aqueous deep eutectics, OS Hammond and G Simon and MC Gomes and AAH Padua, JOURNAL OF CHEMICAL PHYSICS, 154, 224502 (2021). (DOI: 10.1063/5.0051069) abstract

A discrete interaction model/quantum mechanical method for simulating surface-enhanced Raman spectroscopy in solution, JC Becca and X Chen and L Jensen, JOURNAL OF CHEMICAL PHYSICS, 154, 224705 (2021). (DOI: 10.1063/5.0051256) abstract

Influence of randomly distributed vacancy defects on thermal transport in two-dimensional group-III nitrides, Y Karaaslan and JB Haskins and H Yapicioglu and C Sevik, JOURNAL OF APPLIED PHYSICS, 129, 224304 (2021). (DOI: 10.1063/5.0051975) abstract

Tunable phononic thermal transport in two-dimensional C6CaC6 via guest atom intercalation, S Lu and YL Ouyang and CQ Yu and PF Jiang and J He and J Chen, JOURNAL OF APPLIED PHYSICS, 129, 225106 (2021). (DOI: 10.1063/5.0051259) abstract

Flexoelectric electricity generation by crumpling graphene, B Javvaji and RR Zhang and XY Zhuang and HS Park, JOURNAL OF APPLIED PHYSICS, 129, 225107 (2021). (DOI: 10.1063/5.0052482) abstract

Mesoscale insights on the structure, mechanical performances and the damage process of calcium-silicate-hydrate, DS Hou and W Zhang and P Wang and MH Wang and HZ Zhang, CONSTRUCTION AND BUILDING MATERIALS, 287, 123031 (2021). (DOI: 10.1016/j.conbuildmat.2021.123031) abstract

Structure, dynamics and mechanical properties evolution of calcium- silicate-hydrate induced by Fe ions: A molecular dynamics study, DS Hou and W Zhang and J Sun and JG Zhang, CONSTRUCTION AND BUILDING MATERIALS, 287, 122875 (2021). (DOI: 10.1016/j.conbuildmat.2021.122875) abstract

A Molecular View of the Ionic Liquid Catalyst Interface of SCILLs: Coverage-Dependent Adsorption Motifs of C(4)C(1)PyrNTf2 on Pd Single Crystals and Nanoparticles, C Schuschke and L Fromm and J Trag and C Stumm and C Hohner and R Eschenbacher and S Grau and D Zahn and A Gorling and T Bauer and J Libuda, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 13264-13272 (2021). (DOI: 10.1021/acs.jpcc.1c02131) abstract

Sulfurized Polyacrylonitrile (SPAN): Changes in Mechanical Properties during Electrochemical Lithiation, SP Beltran and PB Balbuena, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 13185-13194 (2021). (DOI: 10.1021/acs.jpcc.1c02966) abstract

Extreme-Pressure Imprint Lithography for Heat and Ultraviolet-Free Direct Patterning of Rigid Nanoscale Features, WI Park and TW Park and YJ Choi and S Lee and S Ryu and XG Liang and YS Jung, ACS NANO, 15, 10464-10471 (2021). (DOI: 10.1021/acsnano.1c02896) abstract

Stacking fault energy in concentrated alloys, M Shih and JS Miao and M Mills and M Ghazisaeidi, NATURE COMMUNICATIONS, 12, 3590 (2021). (DOI: 10.1038/s41467-021-23860-z) abstract

Calculation of elastic constants of embedded-atom-model potentials in the NVT ensemble, M Krief and Y Ashkenazy, PHYSICAL REVIEW E, 103, 063307 (2021). (DOI: 10.1103/PhysRevE.103.063307) abstract

Thermodynamic Origin of Differential Excipient-Lysozyme Interactions, J Kalayan and RA Curtis and J Warwicker and RH Henchman, FRONTIERS IN MOLECULAR BIOSCIENCES, 8, 689400 (2021). (DOI: 10.3389/fmolb.2021.689400) abstract

Development of a schwarzite-based moving bed 3D printed water treatment system for nanoplastic remediation, B Gupta and RS Ambekar and RM Tromer and PS Ghosal and R Sinha and A Majumder and P Kumbhakar and PM Ajayan and DS Galvao and AK Gupta and CS Tiwary, RSC ADVANCES, 11, 19788-19796 (2021). (DOI: 10.1039/d1ra03097c) abstract

Predicting gas selectivity in organic ionic plastic crystals by free energy calculations, VS Kandagal and JM Pringle and M Forsyth and FF Chen, RSC ADVANCES, 11, 19623-19629 (2021). (DOI: 10.1039/d1ra01844b) abstract

Molecular Mass Dependence of Interfacial Tension in Complex Coacervation, DJ Audus and S Ali and AM Rumyantsev and YC Ma and JJ De Pablo and VM Prabhu, PHYSICAL REVIEW LETTERS, 126, 237801 (2021). (DOI: 10.1103/PhysRevLett.126.237801) abstract

Computational study of the effect of core-skin structure on the mechanical properties of carbon nanofibers, M He and K Joshi and LV Zhigilei, JOURNAL OF MATERIALS SCIENCE, 56, 14598-14610 (2021). (DOI: 10.1007/s10853-021-06221-5) abstract

Efficiency of CNT-based rotation transmission nanosystem in water, JA Shi and PW Wu and X Li and K Cai and YY Zhang, NANOTECHNOLOGY, 32, 245401 (2021). (DOI: 10.1088/1361-6528/abecb7) abstract

Dielectric Profile and Electromelting of a Monolayer of Water Confined in Graphene Slit Pore, J Majumdar and M Moid and C Dasgupta and PK Maiti, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 6670-6680 (2021). (DOI: 10.1021/acs.jpcb.1c02266) abstract

Optimizing String Method's Reproducibility Using Generalized Solute Tempering Replica Exchange, G Shrivastav and CF Abrams, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 6609-6616 (2021). (DOI: 10.1021/acs.jpcb.1c02143) abstract

Origin of Rebound Suppression for Dilute Polymer Solution Droplets on Superhydrophobic Substrate, HJ Yan and ZH Wan and FH Qin and DJ Sun, LANGMUIR, 37, 7565-7572 (2021). (DOI: 10.1021/acs.langmuir.1c01061) abstract

Structure and thermodynamics of two-dimensional Yukawa liquids, FL Castello and P Tolias, PHYSICAL REVIEW E, 103, 063205 (2021). (DOI: 10.1103/PhysRevE.103.063205) abstract

Morphology-induced dielectric enhancement in polymer nanocomposites, B Zhang and X Chen and WC Lu and QM Zhang and J Bernholc, NANOSCALE, 13, 10933-10942 (2021). (DOI: 10.1039/d1nr00165e) abstract

Effect of growth twins on strength and microstructural evolution of nanocrystalline aluminum, YQ Shi and I Szlufarska, JOURNAL OF MATERIALS SCIENCE, 56, 14587-14597 (2021). (DOI: 10.1007/s10853-021-06220-6) abstract

Orientation-Dependent Mechanical Responses and Plastic Deformation Mechanisms of FeMnCoCrNi High-entropy Alloy: A Molecular Dynamics Study, HF Zhang and HL Yan and F Fang and N Jia, ACTA METALLURGICA SINICA-ENGLISH LETTERS, 34, 1511-1526 (2021). (DOI: 10.1007/s40195-021-01260-y) abstract

The preparation, electrochemical properties, Na+ migration mechanism and kinetics of a new anode material Na4TiO(PO4)(2) with open framework for Na ion batteries, QY Wang and KS Dai and YT Xie and M Shui and J Shu, ELECTROCHIMICA ACTA, 381, 138272 (2021). (DOI: 10.1016/j.electacta.2021.138272) abstract

Theoretical prediction on the local structure and transport properties of molten alkali chlorides by deep potentials, WS Liang and GM Lu and JG Yu, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 75, 78-85 (2021). (DOI: 10.1016/j.jmst.2020.09.040) abstract

Chain and Segmental Dynamics in Polymer-Nanoparticle Composites with High Nanoparticle Loading, EY Lin and AL Frischknecht and RA Riggleman, MACROMOLECULES, 54, 5335-5343 (2021). (DOI: 10.1021/acs.macromol.1c00206) abstract

Titanium Carbide MXene for Water Desalination: A Molecular Dynamics Study, K Meidani and ZL Cao and AB Farimani, ACS APPLIED NANO MATERIALS, 4, 6145-6151 (2021). (DOI: 10.1021/acsanm.1c00944) abstract

Atomic-Level Structural Engineering of Graphene on a Mesoscopic Scale, A Trentino and J Madsen and A Mittelberger and C Mangler and T Susi and K Mustonen and J Kotakoski, NANO LETTERS, 21, 5179-5185 (2021). (DOI: 10.1021/acs.nanolett.1c01214) abstract

Local Structures of Soft Carbon and Electrochemical Performance of Potassium-Ion Batteries, MY Ou and YP Zhang and YC Zhu and CY Fan and SX Sun and JT Feng and XP Sun and P Wei and J Xu and J Peng and XY Wu and G Jiang and Q Li and C Fang and JT Han, ACS APPLIED MATERIALS & INTERFACES, 13, 28261-28269 (2021). (DOI: 10.1021/acsami.1c06303) abstract

Understanding porosity and temperature induced variabilities in interface, mechanical characteristics and thermal conductivity of borophene membranes, VT Pham and TH Fang, SCIENTIFIC REPORTS, 11, 12123 (2021). (DOI: 10.1038/s41598-021-91705-2) abstract

Phase Diagram of a Deep Potential Water Model, LF Zhang and H Wang and R Car and E Weinan, PHYSICAL REVIEW LETTERS, 126, 236001 (2021). (DOI: 10.1103/PhysRevLett.126.236001) abstract

Insights from modeling into structure, entanglements, and dynamics in attractive polymer nanocomposites, A Moghimikheirabadi and M Kroger and AV Karatrantos, SOFT MATTER, 17, 6362-6373 (2021). (DOI: 10.1039/d1sm00683e) abstract

A New Parameterization of an All-Atom Force Field for Cellulose, E Charvati and LC Zhao and L Wu and H Sun, JOM, 73, 2335-2346 (2021). (DOI: 10.1007/s11837-021-04732-9) abstract

Role of Hydrogen in the Electronic Properties of a-Si:H/c-Si Heterostructures, RV Meidanshahi and D Vasileska and SM Goodnick, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 13050-13058 (2021). (DOI: 10.1021/acs.jpcc.1c03173) abstract

Effect of Phase Transition on the Thermal Transport in Isoreticular DUT Materials, PH Ying and J Zhang and Z Zhong, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 12991-13001 (2021). (DOI: 10.1021/acs.jpcc.1c02767) abstract

Thermal transfer in amorphous superionic Li2S, YG Zhou and S Volz, PHYSICAL REVIEW B, 103, 224204 (2021). (DOI: 10.1103/PhysRevB.103.224204) abstract

Effect of tool rake angle on the material removal mechanism transition of single-crystal silicon: a molecular dynamics study, CL Liu and JN Chu and JG Zhang and JJ Zhang and X Chen and JF Xiao and JF Xu, INTERNATIONAL JOURNAL OF ADVANCED MANUFACTURING TECHNOLOGY, 115, 3631-3644 (2021). (DOI: 10.1007/s00170-021-07391-x) abstract

Molecular dynamics simulation of the formation of methane hydrates in the presence of KHIs, LW Cheng and JL Cui and Z Li and B Liu and S Ban and GJ Chen, CHEMICAL ENGINEERING SCIENCE, 236, 116508 (2021). (DOI: 10.1016/j.ces.2021.116508) abstract

Simulations of hydrogen outgassing from a carbon fiber electrode, SN Sami and R Islam and R Khare and RP Joshi, JOURNAL OF APPLIED PHYSICS, 129, 213303 (2021). (DOI: 10.1063/5.0054440) abstract

Manifestations of metastable criticality in the long-range structure of model water glasses, TE Gartner and S Torquato and R Car and PG Debenedetti, NATURE COMMUNICATIONS, 12, 3398 (2021). (DOI: 10.1038/s41467-021-23639-2) abstract

Sub-nanometer confinement enables facile condensation of gas electrolyte for low-temperature batteries, GR Cai and YJ Yin and DW Xia and AA Chen and J Holoubek and J Scharf and YYC Yang and KH Koh and MQ Li and DM Davies and M Mayer and TH Han and YS Meng and TA Pascal and Z Chen, NATURE COMMUNICATIONS, 12, 3395 (2021). (DOI: 10.1038/s41467-021-23603-0) abstract

Evaluating the roles of temperature-dependent eigenvectors in predicting phonon transport properties of anharmonic crystals using normal mode analysis methods, JX He and J Liu, JOURNAL OF APPLIED PHYSICS, 129, 215102 (2021). (DOI: 10.1063/5.0053287) abstract

Vapor-liquid equilibrium of water with the MB-pol many-body potential, MC Muniz and TE Gartner and M Riera and C Knight and S Yue and F Paesani and AZ Panagiotopoulos, JOURNAL OF CHEMICAL PHYSICS, 154, 211103 (2021). (DOI: 10.1063/5.0050068) abstract

Effect of temperature on concentrated electrolytes for advanced lithium ion batteries, M Mynam and S Kumari and B Ravikumar and B Rai, JOURNAL OF CHEMICAL PHYSICS, 154, 214503 (2021). (DOI: 10.1063/5.0049259) abstract

Heterogeneous assembly of water from the vapor phase-Physical experiments and simulations with binding trifunctional organosilanes at the vapor/solid interface, DII Senadheera and NMK Kuruppu Arachchige and V Subasinghege Don and R Kumar and JC Garno, JOURNAL OF CHEMICAL PHYSICS, 154, 214705 (2021). (DOI: 10.1063/5.0046210) abstract

Molecular dynamics simulations of ultrafast radiation induced melting at metal-semiconductor interfaces, A Ravichandran and M Mehta and AA Woodworth and JW Lawson, JOURNAL OF APPLIED PHYSICS, 129, 215304 (2021). (DOI: 10.1063/5.0045766) abstract

Composition and Configuration Dependence of Glass-Transition Temperature in Binary Copolymers and Blends of Polyhydroxyalkanoate Biopolymers, KK Bejagam and CN Iverson and BL Marrone and G Pilania, MACROMOLECULES, 54, 5618-5628 (2021). (DOI: 10.1021/acs.macromol.1c00135) abstract

Colossal barocaloric effects in the complex hydride Li2B12H12, K Sau and T Ikeshoji and S Takagi and SI Orimo and D Errandonea and DW Chu and C Cazorla, SCIENTIFIC REPORTS, 11, 11915 (2021). (DOI: 10.1038/s41598-021-91123-4) abstract

New developments in the GDIS simulation package: Integration of VASP and USPEX, HO Valencia and BS Wang and G Frapper and AL Rohl, JOURNAL OF COMPUTATIONAL CHEMISTRY, 42, 1602-1626 (2021). (DOI: 10.1002/jcc.26697) abstract

Fluctuation-dissipation relations far from equilibrium: a case study, G Jung and F Schmid, SOFT MATTER, 17, 6413-6425 (2021). (DOI: 10.1039/d1sm00521a) abstract

Determination of clay-water contact angle via molecular dynamics and deep-learning enhanced methods, XY Song and Z Zhang, ACTA GEOTECHNICA (2021). (DOI: 10.1007/s11440-021-01238-1) abstract

Engineered nanoparticle network models for autonomous computing, XF Wei and Y Zhao and Y Zhuang and R Hernandez, JOURNAL OF CHEMICAL PHYSICS, 154, 214702 (2021). (DOI: 10.1063/5.0048898) abstract

Magnetism in curved geometries, R Streubel and EY Tsymbal and P Fischer, JOURNAL OF APPLIED PHYSICS, 129, 210902 (2021). (DOI: 10.1063/5.0054025) abstract

PLC gamma 1 promotes phase separation of T cell signaling components, LH Zeng and I Palaia and A Saric and XL Su, JOURNAL OF CELL BIOLOGY, 220, e202009154 (2021). (DOI: 10.1083/jcb.202009154) abstract

Thermal conductivity of Si/Ge superlattices containing tilted interface, YG Liu and GL Ren and JS Hao and JW Zhang and XQ Xue, ACTA PHYSICA SINICA, 70, 113101 (2021). (DOI: 10.7498/aps.70.20201807) abstract

Phonon scattering in the complex strain field of a dislocation in PbTe, YD Sun and YG Zhou and R Gurunathan and JY Zhang and M Hu and W Liu and B Xu and GJ Snyder, JOURNAL OF MATERIALS CHEMISTRY C, 9, 8506-+ (2021). (DOI: 10.1039/d1tc00902h) abstract

Portable Node-Level Parallelism for the PGAS Model, P Jungblut and K Furlinger, INTERNATIONAL JOURNAL OF PARALLEL PROGRAMMING, 49, 867-885 (2021). (DOI: 10.1007/s10766-021-00718-x) abstract

A study of influence factors to improve the heat transfer of pure- polydimethylsiloxane (PDMS): A molecular dynamics study, YZ Du and SS Liu and SD Yuan and H Zhang and SL Yuan, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 618, 126409 (2021). (DOI: 10.1016/j.colsurfa.2021.126409) abstract

Structure and Dynamics of Star Polymer Films from Coarse-Grained Molecular Simulations, WG Zhang and JF Douglas and A Chremos and FW Starr, MACROMOLECULES, 54, 5344-5353 (2021). (DOI: 10.1021/acs.macromol.1c00504) abstract

Interaction between dislocation and vacancies in magnesium oxide: Insights from atomistic simulations and elasticity theory, ML Dos Reis and P Carrez and P Cordier, PHYSICAL REVIEW MATERIALS, 5, 063602 (2021). (DOI: 10.1103/PhysRevMaterials.5.063602) abstract

Relating the structure and dynamics of ionic liquids under shear by means of reverse non-equilibrium molecular dynamics simulations, K Bernardino and MCC Ribeiro, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 13984-13995 (2021). (DOI: 10.1039/d1cp01205c) abstract

Molecular dynamics simulations of ultrathin PMMA films, LL Zhang and NA Fleck, POLYMER, 226, 123748 (2021). (DOI: 10.1016/j.polymer.2021.123748) abstract

Coarse-Grained Modeling of Coronavirus Spike Proteins and ACE2 Receptors, T Leong and C Voleti and ZL Peng, FRONTIERS IN PHYSICS, 9, 680983 (2021). (DOI: 10.3389/fphy.2021.680983) abstract

Effect of interface structure on dislocation glide behavior in nanolaminates, WR Jian and YQ Su and SZ Xu and WS Ji and IJ Beyerlein, JOURNAL OF MATERIALS RESEARCH, 36, 2802-2815 (2021). (DOI: 10.1557/s43578-021-00261-y) abstract

Thermo-osmotic pressure and resistance to mass transport in a vapor-gap membrane, MT Rauter and SK Schnell and B Hafskjold and S Kjelstrup, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 12988-13000 (2021). (DOI: 10.1039/d0cp06556k) abstract

Orientation-dependent mechanical response of graphene/BN hybrid nanostructures, L Patra and G Mallick and G Sachdeva and C Shock and R Pandey, NANOTECHNOLOGY, 32, 235703 (2021). (DOI: 10.1088/1361-6528/abe671) abstract

Effects of nanoconfinement and surface charge on iron adsorption on mesoporous silica, JA Greathouse and TJ Duncan and AG Ilgen and JA Harvey and LJ Criscenti and AW Knight, ENVIRONMENTAL SCIENCE-NANO, 8, 1992-2005 (2021). (DOI: 10.1039/d1en00066g) abstract

Accelerated mapping of electronic density of states patterns of metallic nanoparticles via machine-learning, K Bang and BC Yeo and D Kim and SS Han and HM Lee, SCIENTIFIC REPORTS, 11, 11604 (2021). (DOI: 10.1038/s41598-021-91068-8) abstract

Macroscale Superlubricity on Engineering Steel in the Presence of Black Phosphorus, GB Tang and ZB Wu and FH Su and HD Wang and X Xu and Q Li and GZ Ma and PK Chu, NANO LETTERS, 21, 5308-5315 (2021). (DOI: 10.1021/acs.nanolett.1c01437) abstract

Molecular understanding of ion rejection in the freezing of aqueous solutions, S Luo and YK Jin and R Tao and HY Li and C Li and J Wang and ZG Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 13292-13299 (2021). (DOI: 10.1039/d1cp01733k) abstract

Strong fatigue-resistant nanofibrous hydrogels inspired by lobster underbelly, JH Ni and ST Lin and Z Qin and D Veysset and XY Liu and YC Sun and AJ Hsieh and R Radovitzky and KA Nelson and XH Zhao, MATTER, 4, 1919-1934 (2021). (DOI: 10.1016/j.matt.2021.03.023) abstract

The molecular dynamics study of aluminum nanoparticles effect on the atomic behavior of argon atoms inside zigzag nanochannel, RAR Bantan and NH Abu-Hamdeh and OK Nusier and A Karimipour, JOURNAL OF MOLECULAR LIQUIDS, 331, 115714 (2021). (DOI: 10.1016/j.molliq.2021.115714) abstract

Molecular insight into the tight oil movability in nano-pore throat systems, YN Zhang and WY Guo, FUEL, 293, 120428 (2021). (DOI: 10.1016/j.fuel.2021.120428) abstract

Molecular insight into the tight oil movability in nano-pore throat systems, YN Zhang and WY Guo, FUEL, 293, 120428 (2021). (DOI: 10.1016/j.fuel.2021.120428) abstract

Nuclear dynamics of singlet exciton fission in pentacene single crystals, H Seiler and M Krynski and D Zahn and S Hammer and YW Windsor and T Vasileiadis and J Pflaum and R Ernstorfer and M Rossi and H Schwoerer, SCIENCE ADVANCES, 7, eabg0869 (2021). (DOI: 10.1126/sciadv.abg0869) abstract

A comprehensive assessment of empirical potentials for carbon materials, C Qian and B McLean and D Hedman and F Ding, APL MATERIALS, 9, 061102 (2021). (DOI: 10.1063/5.0052870) abstract

Post-yielding dislocation retraction of nano-lamellar TiAl single crystals, HG Xiang and WL Guo, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 64, 264611 (2021). (DOI: 10.1007/s11433-021-1697-2) abstract

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Role of wire diameter size in the high voltage pulse wire explosion: Insights from molecular dynamics simulations, YX Pu and FW Lv and XF Sun and TP Zhang and H Qi and H Geng and CC Wu and XW Cheng, AIP ADVANCES, 11, 065109 (2021). (DOI: 10.1063/5.0052518) abstract

Atomistic modeling for the extremely low and high temperature-dependent yield strength in a Ni-based single crystal superalloy, ZW Zhang and Q Fu and J Wang and R Yang and P Xiao and FJ Ke and CS Lu, MATERIALS TODAY COMMUNICATIONS, 27, 102451 (2021). (DOI: 10.1016/j.mtcomm.2021.102451) abstract

Atomistic investigation on the mechanical properties of 3D nanoporous metallic glasses under uniaxial tension and compression, YH Zhang and YH Xian and JJ Li and SH Ding and S Liu and R Xia, MATERIALS TODAY COMMUNICATIONS, 27, 102460 (2021). (DOI: 10.1016/j.mtcomm.2021.102460) abstract

Computational modelling of cold rolling of ferritic iron containing epsilon-Cu precipitates, J Syarif and K Badawy, MATERIALS TODAY COMMUNICATIONS, 27, 102253 (2021). (DOI: 10.1016/j.mtcomm.2021.102253) abstract

Crystallization behavior of Fe70Ni10Cr20 during rapid solidification under different cooling rates, ZW Luo and Z Tian and YC Liang and Q Xie, MATERIALS TODAY COMMUNICATIONS, 27, 102255 (2021). (DOI: 10.1016/j.mtcomm.2021.102255) abstract

Concentration-temperature superposition principle for grain boundary migration in Ni(Cu) bicrystals, J Li and XH Yang and P Wang and QL An, MATERIALS TODAY COMMUNICATIONS, 27, 102464 (2021). (DOI: 10.1016/j.mtcomm.2021.102464) abstract

Dynamics and stress relaxation of bidisperse polymer melts with unentangled and moderately entangled chains, O Adeyemi and SP Zhu and L Xi, PHYSICS OF FLUIDS, 33, 063105 (2021). (DOI: 10.1063/5.0053790) abstract

Slippery-sticky transition of interfacial fluid slip, TF Viscondi and A Grigolo and IL Caldas and JR Meneghini, PHYSICS OF FLUIDS, 33, 062012 (2021). (DOI: 10.1063/5.0054631) abstract

A multiscale volume of fluid method with self-consistent boundary conditions derived from molecular dynamics, HY Liu and J Zhang and P Capobianchi and MK Borg and YH Zhang and DS Wen, PHYSICS OF FLUIDS, 33, 062004 (2021). (DOI: 10.1063/5.0053347) abstract

Coalescence and splashing threshold for head-on collisions of liquid metal nanodroplets, PL Barclay and DZ Zhang, PHYSICS OF FLUIDS, 33, 062014 (2021). (DOI: 10.1063/5.0052819) abstract

Evaluation of Force Fields for Molecular Dynamics Simulations of Platinum in Bulk and Nanoparticle Forms, IMP Espinosa and TDB Jacobs and A Martini, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 4486-4498 (2021). (DOI: 10.1021/acs.jctc.1c00434) abstract

Observation of second sound in a rapidly varying temperature field in Ge, A Beardo and M Lopez-Suarez and LA Perez and L Sendra and MI Alonso and C Melis and J Bafaluy and J Camacho and L Colombo and R Rurali and FX Alvarez and JS Reparaz, SCIENCE ADVANCES, 7, eabg4677 (2021). (DOI: 10.1126/sciadv.abg4677) abstract

High-strength nanocrystalline intermetallics with room temperature deformability enabled by nanometer thick grain boundaries, RZ Su and D Neffati and J Cho and ZX Shang and YF Zhang and J Ding and Q Li and SC Xue and HY Wang and Y Kulkarni and XH Zhang, SCIENCE ADVANCES, 7, eabc8288 (2021). (DOI: 10.1126/sciadv.abc8288) abstract

Atomic scale modeling of the coherent strain field surrounding Ni4Ti3 precipitate and its effects on thermally-induced martensitic transformation in a NiTi alloy, Z Li and F Xiao and H Chen and RH Hou and XR Cai and XJ Jin, ACTA MATERIALIA, 211, 116883 (2021). (DOI: 10.1016/j.actamat.2021.116883) abstract

Accurate prediction of vacancy cluster structures and energetics in bcc transition metals, J Hou and YW You and XS Kong and J Song and CS Liu, ACTA MATERIALIA, 211, 116860 (2021). (DOI: 10.1016/j.actamat.2021.116860) abstract

Universal prediction of strain footprints via simulation, statistics, and machine learning: low-Sigma grain boundaries, MT Curnan and WA Saidi and JC Yang and JW Han, ACTA MATERIALIA, 211, 116850 (2021). (DOI: 10.1016/j.actamat.2021.116850) abstract

Extracting Local Symmetry of Mono-Atomic Systems from Extended X-ray Absorption Fine Structure Using Deep Neural Networks, F Iesari and H Setoyama and T Okajima, SYMMETRY-BASEL, 13, 1070 (2021). (DOI: 10.3390/sym13061070) abstract

Atomistic simulations of the graded residual elastic fields in metallic nanowires, S Wang and Y Yao and B Zhang, RESULTS IN PHYSICS, 25, 104272 (2021). (DOI: 10.1016/j.rinp.2021.104272) abstract

Modelling and Simulation of the Drug Release from a Solid Dosage Form in the Human Ascending Colon: The Influence of Different Motility Patterns and Fluid Viscosities, M Schutt and K Stamatopoulos and HK Batchelor and MJH Simmons and A Alexiadis, PHARMACEUTICS, 13, 859 (2021). (DOI: 10.3390/pharmaceutics13060859) abstract

The thermoelectric performance of new structure SnSe studied by quotient graph and deep learning potential, D Guo and C Li and K Li and B Shao and D Chen and Y Ma and J Sun and X Cao and W Zeng and X Chang, MATERIALS TODAY ENERGY, 20, 100665 (2021). (DOI: 10.1016/j.mtener.2021.100665) abstract

Surface Heterostructure of Aluminum with Carbon Nanotubes Obtained by Laser-Oriented Deposition, N Kamanina and K Borodianskiy and D Kvashnin, COATINGS, 11, 674 (2021). (DOI: 10.3390/coatings11060674) abstract

Quantized aging mode in metallic glass-forming liquids, YJ Lu and CC Guo and HS Huang and A Gao and R Qin and WH Wang, ACTA MATERIALIA, 211, 116873 (2021). (DOI: 10.1016/j.actamat.2021.116873) abstract

Factors controlling segregation tendency of solute Ti, Ag and Ta into different symmetrical tilt grain boundaries of tungsten: First- principles and experimental study, AT AlMotasem and T Huminiuc and T Polcar, ACTA MATERIALIA, 211, 116868 (2021). (DOI: 10.1016/j.actamat.2021.116868) abstract

Predicted Operando Polymerization at Lithium Anode via Boron Insertion, Y Liu and PP Yu and QT Sun and Y Wu and M Xie and H Yang and T Cheng and WA Goddard, ACS ENERGY LETTERS, 6, 2320-2327 (2021). (DOI: 10.1021/acsenergylett.1c00907) abstract

Multiscale Modeling of Epoxy-Based Nanocomposites Reinforced with Functionalized and Non-Functionalized Graphene Nanoplatelets, H Al Mahmud and MS Radue and S Chinkanjanarot and GM Odegard, POLYMERS, 13, 1958 (2021). (DOI: 10.3390/polym13121958) abstract

Traction-separation laws of graphene grain boundaries, MIR Shishir and A Tabarraei, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 14284-14295 (2021). (DOI: 10.1039/d1cp01569a) abstract

Twisting of a Pristine alpha-Fe Nanowire: From Wild Dislocation Avalanches to Mild Local Amorphization, Y Yang and XD Ding and J Sun and EKH Salje, NANOMATERIALS, 11, 1602 (2021). (DOI: 10.3390/nano11061602) abstract

Prediction on Mechanical Properties of Non-Equiatomic High-Entropy Alloy by Atomistic Simulation and Machine Learning, L Zhang and K Qian and BW Schuller and Y Shibuta, METALS, 11, 922 (2021). (DOI: 10.3390/met11060922) abstract

The Structure of Gd3+-Doped Li2O and K2O Containing Aluminosilicate Glasses from Molecular Dynamics Simulations, M Zekri and A Herrmann and A Erlebach and K Damak and C Russel and M Sierka and R Maalej, MATERIALS, 14, 3265 (2021). (DOI: 10.3390/ma14123265) abstract

Exploring the most stable aptamer/target molecule complex by the stochastic tunnelling-basin hopping-discrete molecular dynamics method, CH Su and HL Chen and SP Ju and TD You and YS Lin and TF Tseng, SCIENTIFIC REPORTS, 11, 11406 (2021). (DOI: 10.1038/s41598-021-90907-y) abstract

Computational Study on Surface Bonding Based on Nanocone Arrays, XH Song and SL Wu and R Zhang, NANOMATERIALS, 11, 1369 (2021). (DOI: 10.3390/nano11061369) abstract

Percolated Network of Mixed Nanoparticles with Different Sizes in Polymer Nanocomposites: A Coarse-Grained Molecular Dynamics Simulation, XY Zhao and Y Nie and HX Li and HY Wu and YY Gao and LQ Zhang, MATERIALS, 14, 3301 (2021). (DOI: 10.3390/ma14123301) abstract Mapping the energy landscapes of complex materials, CJ Wilkinson and JC Mauro, SOFTWAREX, 14, 100683 (2021). (DOI: 10.1016/j.softx.2021.100683) abstract

Investigation of interface compatibility in stiff polymer/metal-organic frameworks, K Gao and X Guo and B Zheng and J Wang and L Wang, MATERIALS TODAY CHEMISTRY, 20, 100458 (2021). (DOI: 10.1016/j.mtchem.2021.100458) abstract

Evolution of the structure with the composition and the defect arrangement in the gadolinium and samarium doped and co-doped ceria systems: A molecular dynamics study, S Vives and D Ramel and C Meunier, SOLID STATE IONICS, 364, 115611 (2021). (DOI: 10.1016/j.ssi.2021.115611) abstract

Measuring transferability issues in machine-learning force fields: the example of gold-iron interactions with linearized potentials, M Benoit and J Amodeo and S Combettes and I Khaled and A Roux and J Lam, MACHINE LEARNING-SCIENCE AND TECHNOLOGY, 2, 025003 (2021). (DOI: 10.1088/2632-2153/abc9fd) abstract

Comparison of anisotropic crack tip behavior in hcp titanium by two- dimensional and three-dimensional atomistic simulations, L Chang and T Kitamura and CY Zhou and XH He, THEORETICAL AND APPLIED FRACTURE MECHANICS, 113, 102938 (2021). (DOI: 10.1016/j.tafmec.2021.102938) abstract

Molecular dynamics simulation of displacement cascades in cubic silicon carbide, Q Ran and Y Zhou and Y Zou and J Wang and ZA Duan and ZP Sun and BQ Fu and SX Gao, NUCLEAR MATERIALS AND ENERGY, 27, 100957 (2021). (DOI: 10.1016/j.nme.2021.100957) abstract

Effects of particles size on the overall strength of nanocomposites: Molecular Dynamics simulations and theoretical modeling, A Lucchetta and S Brach and D Kondo, MECHANICS RESEARCH COMMUNICATIONS, 114, 103669 (2021). (DOI: 10.1016/j.mechrescom.2021.103669) abstract

An Atomistic View of the Lithiation/Delithiation Behavior of Carbon Nanotube-Confined Sulfur Cathode for Lithium-Sulfur Batteries, K Banlusan and N Sukolkit, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 168, 060531 (2021). (DOI: 10.1149/1945-7111/ac0999) abstract

PyXtal_FF: a python library for automated force field generation, H Yanxon and D Zagaceta and B Tang and DS Matteson and Q Zhu, MACHINE LEARNING-SCIENCE AND TECHNOLOGY, 2, 027001 (2021). (DOI: 10.1088/2632-2153/abc940) abstract

The Strength and Delamination of Graphene/Cu Composites with Different Cu Thicknesses, SM Kim and WR Park and OH Kwon, MATERIALS, 14, 2983 (2021). (DOI: 10.3390/ma14112983) abstract

Event-Chain Monte Carlo: Foundations, Applications, and Prospects, W Krauth, FRONTIERS IN PHYSICS, 9, 663457 (2021). (DOI: 10.3389/fphy.2021.663457) abstract

Influence of Substitutional Defects in ZIF-8 Membranes on Reverse Osmosis Desalination: A Molecular Dynamics Study, TZX Hong and LM You and M Dahanayaka and AWK Law and K Zhou, MOLECULES, 26, 3392 (2021). (DOI: 10.3390/molecules26113392) abstract

Molecular Dynamics Study of the Nanoindentation Behavior of Cu64Zr36/Cu Amorphous/Crystalline Nanolaminate Composites, WP Wu and D Sopu and J Eckert, MATERIALS, 14, 2756 (2021). (DOI: 10.3390/ma14112756) abstract

Machine Learning Based Methodology to Predict Point Defect Energies in Multi-Principal Element Alloys, A Manzoor and G Arora and B Jerome and N Linton and B Norman and DS Aidhy, FRONTIERS IN MATERIALS, 8, 673574 (2021). (DOI: 10.3389/fmats.2021.673574) abstract

The MLIP package: moment tensor potentials with MPI and active learning, IS Novikov and K Gubaev and EV Podryabinkin and AV Shapeev, MACHINE LEARNING-SCIENCE AND TECHNOLOGY, 2, 025002 (2021). (DOI: 10.1088/2632-2153/abc9fe) abstract

Droplet evaporation and phase transition modes in supercritical environment by molecular dynamic simulation, ZY Wang and L Zhou and GQ Shu and HQ Wei, PHYSICS OF FLUIDS, 33, 062001 (2021). (DOI: 10.1063/5.0053328) abstract

Nanomechanical investigation of the interplay between pore morphology and crack orientation of amorphous silica, T Du and M Blum and C Chen and MG Muraleedharan and ACT van Duin and P Newell, ENGINEERING FRACTURE MECHANICS, 250, 107749 (2021). (DOI: 10.1016/j.engfracmech.2021.107749) abstract

Influence of theta ' Phase Cutting on Precipitate Hardening of Al-Cu Alloy during Prolonged Plastic Deformation: Molecular Dynamics and Continuum Modeling, VS Krasnikov and AE Mayer and VV Pogorelko and MR Gazizov, APPLIED SCIENCES-BASEL, 11, 4906 (2021). (DOI: 10.3390/app11114906) abstract

Ultrahigh specific strength in a magnesium alloy strengthened by spinodal decomposition, TZ Xin and YH Zhao and R Mahjoub and JX Jiang and A Yadav and K Nomoto and RM Niu and S Tang and F Ji and Z Quadir and D Miskovic and J Daniels and WQ Xu and XZ Liao and LQ Chen and K Hagihara and XY Li and S Ringer and M Ferry, SCIENCE ADVANCES, 7, eabf3039 (2021). (DOI: 10.1126/sciadv.abf3039) abstract

Live imaging of chromatin distribution reveals novel principles of nuclear architecture and chromatin compartmentalization, D Amiad-Pavlov and D Lorber and G Bajpai and A Reuveny and F Roncato and R Alon and S Safran and T Volk, SCIENCE ADVANCES, 7, eabf6251 (2021). (DOI: 10.1126/sciadv.abf6251) abstract

Tuning the release rate of volatile molecules by pore surface engineering in metal-organic frameworks, HW Chen and HQ Chen and B Zhang and LM Jiang and YQ Shen and EG Fu and D Zhao and ZX Zhou, CHINESE CHEMICAL LETTERS, 32, 1988-1992 (2021). (DOI: 10.1016/j.cclet.2020.10.035) abstract

Direct correlation of oxygen adsorption on platinum-electrolyte interfaces with the activity in the oxygen reduction reaction, SY Wang and EB Zhu and Y Huang and H Heinz, SCIENCE ADVANCES, 7, eabb1435 (2021). (DOI: 10.1126/sciadv.abb1435) abstract

Clogging phenomena in a system of asymmetric dumbbells, AVK Reddy and KA Reddy and I Zuriguel and H Katsuragi, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, 2021, 063201 (2021). (DOI: 10.1088/1742-5468/abffd3) abstract

Free Transverse Vibration of Nickel Coated Carbon Nanotubes, MG Gunay, INTERNATIONAL JOURNAL OF STRUCTURAL STABILITY AND DYNAMICS, 21, 2150085 (2021). (DOI: 10.1142/S0219455421500851) abstract

Entrance resistance of water transport into carbon nanotubes: Insights from molecular dynamics simulations, JS Song and L Liu and QB Li and C Liu and FH Song, JOURNAL OF MOLECULAR LIQUIDS, 331, 115739 (2021). (DOI: 10.1016/j.molliq.2021.115739) abstract

The molecular dynamics study of boron-nitride nanosheet roughness after atomic bombardment process, R Sabetvand and D Toghraie and M Hekmatifar, JOURNAL OF MOLECULAR LIQUIDS, 331, 115733 (2021). (DOI: 10.1016/j.molliq.2021.115733) abstract

Gelation of waxy crude oil system with ethylene-vinyl acetate on solid surface: A molecular dynamics study, QB Li and XX Deng and Y Liu and QL Cheng and C Liu, JOURNAL OF MOLECULAR LIQUIDS, 331, 115816 (2021). (DOI: 10.1016/j.molliq.2021.115816) abstract

Improvingwater desalination via inhomogeneous distribution of BMIMBF4 in 2D carbon nanotube networks: Nonequilibrium molecular dynamics simulation, GP Lei and DK Chen and XQ Zhang and HT Liu, JOURNAL OF MOLECULAR LIQUIDS, 331, 115813 (2021). (DOI: 10.1016/j.molliq.2021.115813) abstract

Simulation of pyrolysis of crosslinked epoxy resin using ReaxFF molecular dynamics, G Li and P Hu and W Luo and JZ Zhang and HH Yu and FL Chen and FZ Zhang, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1200, 113240 (2021). (DOI: 10.1016/j.comptc.2021.113240) abstract

A theoretical probe into the effects of material and operational variables on water purification with zeolite membranes, SSM Khadem and AH Mashhadzadeh and S Habibzadeh and MT Munir and EC Lima and MR Saeb, MICROPOROUS AND MESOPOROUS MATERIALS, 320, 111070 (2021). (DOI: 10.1016/j.micromeso.2021.111070) abstract

On shockwave propagation and attenuation in poly(ethylene glycol) diacrylate hydrogels, K Luo and G Subhash and DE Spearot, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 118, 104423 (2021). (DOI: 10.1016/j.jmbbm.2021.104423) abstract

Dissipation and adhesion in collisions between amorphous FeO nanoparticles, BD Doan and AR Dove and PK Schelling, JOURNAL OF AEROSOL SCIENCE, 155, 105742 (2021). (DOI: 10.1016/j.jaerosci.2020.105742) abstract

On the Leidenfrost effect of water droplet impacting on superalloy plate surface, A Tuoliken and LP Zhou and P Bai and XZ Du, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 172, 121218 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121218) abstract

New insights into physics of explosive water boiling derived from molecular dynamics simulations, M Ilic and VD Stevanovic and S Milivojevic and MM Petrovic, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 172, 121141 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121141) abstract

Early age volume changes in metakaolin geopolymers: Insights from molecular simulations and experiments, F Lolli and JJ Thomas and KE Kurtis and F Cucinotta and E Masoero, CEMENT AND CONCRETE RESEARCH, 144, 106428 (2021). (DOI: 10.1016/j.cemconres.2021.106428) abstract

Microfabric characteristics of kaolinite flocculates and aggregates ? Insights from large-scale molecular dynamics simulations, HM Sun and W Yang and RP Chen and X Kang, APPLIED CLAY SCIENCE, 206, 106073 (2021). (DOI: 10.1016/j.clay.2021.106073) abstract

Nanoscale deformation and crack processes of kaolinite under water impact using molecular dynamics simulations, XT Jia and YZ Hao and PC Li and X Zhang and DT Lu, APPLIED CLAY SCIENCE, 206, 106071 (2021). (DOI: 10.1016/j.clay.2021.106071) abstract

Influence of alignment and microstructure features on the mechanical properties and failure mechanisms of cellulose nanocrystals (CNC) films, M Shishehbor and H Son and M Nuruddin and JP Youngblood and C Davis and PD Zavattieri, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 118, 104399 (2021). (DOI: 10.1016/j.jmbbm.2021.104399) abstract

Probing residual stress evolution of titanium alloy due to belt grinding based on molecular dynamics method, K Zhou and JF Liu and GJ Xiao and Y Huang and KK Song and JY Xu and BQ Chen, JOURNAL OF MANUFACTURING PROCESSES, 66, 446-459 (2021). (DOI: 10.1016/j.jmapro.2021.04.043) abstract

Lattice relaxation, mirror symmetry and magnetic field effects on ultraflat bands in twisted trilayer graphene, ZW Wu and Z Zhan and SJ Yuan, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 64, 267811 (2021). (DOI: 10.1007/s11433-020-1690-4) abstract

Structure of glycerol-Mg2+-smectites/vermiculites complex based on molecular dynamics and implementation of the model for X-ray diffraction modeling, M Kowalik and M Szczerba and B Barylska and M Skiba, APPLIED CLAY SCIENCE, 206, 106066 (2021). (DOI: 10.1016/j.clay.2021.106066) abstract

Large-scale preparation of thermal anisotropic macroscopic layered metallic materials by a mechanical rolling method, XQ Wang and M An and JH Zou and WG Ma and X Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 171, 121059 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121059) abstract

Atomistic molecular dynamic simulations of the thermal transport across h-BN/cellulose nanocrystal interface, MY Li and JH Liu and WJ Yu and Y Zhang and HM Zhou, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 171, 121043 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121043) abstract

High-Throughput Computations of Cross-Plane Thermal Conductivity in Multilayer Stanene, Y Hong and D Han and B Hou and XY Wang and JC Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 171, 121073 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121073) abstract

A discussion for the formation of cassie droplet on nanostructured surface using molecular dynamics simulation, D Niu and HT Gao and YY Yan, CASE STUDIES IN THERMAL ENGINEERING, 25, 100976 (2021). (DOI: 10.1016/j.csite.2021.100976) abstract

Rapid 3D nanoscale coherent imaging via physics-aware deep learning, HR Chan and YSG Nashed and S Kandel and SO Hruszkewycz and SKRS Sankaranarayanan and RJ Harder and MJ Cherukara, APPLIED PHYSICS REVIEWS, 8, 021407 (2021). (DOI: 10.1063/5.0031486) abstract

Uncertainty and anharmonicity in thermally activated dynamics, TD Swinburne, COMPUTATIONAL MATERIALS SCIENCE, 193, 110256 (2021). (DOI: 10.1016/j.commatsci.2020.110256) abstract

Relative relevance of mobility and driving force on edge dislocation climb by the vacancy mechanism, E Martinez and A Alankar and A Caro and T Jourdan, COMPUTATIONAL MATERIALS SCIENCE, 193, 110378 (2021). (DOI: 10.1016/j.commatsci.2021.110378) abstract

Time-Dependent Electrical Contact Resistance at the Nanoscale, MR Vazirisereshk and SA Sumaiya and RM Chen and MZ Baykara and A Martini, TRIBOLOGY LETTERS, 69, 50 (2021). (DOI: 10.1007/s11249-021-01420-2) abstract

Molecular Dynamics Examination of Sliding History-Dependent Adhesion in Si-Si Nanocontacts: Connecting Friction, Wear, Bond Formation, and Interfacial Adhesion, JD Schall and ZB Milne and RW Carpick and JA Harrison, TRIBOLOGY LETTERS, 69, 52 (2021). (DOI: 10.1007/s11249-021-01431-z) abstract

Relaxation, crystal nucleation, kinetic spinodal and Kauzmann temperature in supercooled zinc selenide, L Separdar and JP Rino and ED Zanotto, COMPUTATIONAL MATERIALS SCIENCE, 193, 110421 (2021). (DOI: 10.1016/j.commatsci.2021.110421) abstract

Grain boundary energy landscape from the shape analysis of synthetically stabilized embedded grains, AA Schratt and I Steinbach and V Mohles, COMPUTATIONAL MATERIALS SCIENCE, 193, 110384 (2021). (DOI: 10.1016/j.commatsci.2021.110384) abstract

Effect of abrasive particle shape on the development of silicon substrate during nano-grinding, YH Huang and MC Wang and JM Li and FL Zhu, COMPUTATIONAL MATERIALS SCIENCE, 193, 110420 (2021). (DOI: 10.1016/j.commatsci.2021.110420) abstract

Molecular dynamics simulation of cubic InxGa(1-x)N layers growth by molecular beam epitaxy, C Camas and JE Conde and MA Vidal and H Vilchis, COMPUTATIONAL MATERIALS SCIENCE, 193, 110387 (2021). (DOI: 10.1016/j.commatsci.2021.110387) abstract

Atomistic simulation of amorphization during AlN nanoindentation, X Luo and ZB Zhang and YN Xiong and Y Shu and JZ He and KH Zheng and Y Bao and HM Urbassek, CERAMICS INTERNATIONAL, 47, 15968-15978 (2021). (DOI: 10.1016/j.ceramint.2021.02.171) abstract

Microstructural characterization and tribological behavior analysis on triethanolamine functionalized reduced graphene oxide, CL Wang and JL Sun and P Wu and CL Ge and WX Meng, SURFACE TOPOGRAPHY-METROLOGY AND PROPERTIES, 9, 025023 (2021). (DOI: 10.1088/2051-672X/abfc60) abstract

Effect of Compatibilizers on the Structure and Dynamics at Polymer Blend Interfaces, S Saha and D Xu and D Gersappe, TRIBOLOGY LETTERS, 69, 61 (2021). (DOI: 10.1007/s11249-021-01435-9) abstract

Effects of solid/liquid interface on size-dependent specific heat capacity of nanoscale water films: Insight from molecular simulations, L Jin and SFM Noraldeen and LP Zhou and XZ Du, FLUID PHASE EQUILIBRIA, 537, 113001 (2021). (DOI: 10.1016/j.fluid.2021.113001) abstract

Cooperative roles of stacking fault energies on dislocation nucleation at bimetal interface through tunable potentials, BN Yao and ZR Liu and D Legut and XF Kong and TC Germann and HJ Zhang and RF Zhang, COMPUTATIONAL MATERIALS SCIENCE, 193, 110416 (2021). (DOI: 10.1016/j.commatsci.2021.110416) abstract

Characterization of mechanical properties and failure of potassium dihydrogen phosphate under mechanical stressing, SY Yang and LC Zhang, CERAMICS INTERNATIONAL, 47, 15875-15882 (2021). (DOI: 10.1016/j.ceramint.2021.02.162) abstract

Stress Relaxation of Comb Polymer Melts, S Wijesinghe and D Perahia and T Ge and KM Salerno and GS Grest, TRIBOLOGY LETTERS, 69, 59 (2021). (DOI: 10.1007/s11249-021-01432-y) abstract

Defect, temperature, and strain effects on lattice heat conductivity of egg-tray graphene, ZH Sun and J Zhang and HX Wang and GS Pan and TH Wang and L Xie and Q Peng, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 045003 (2021). (DOI: 10.1088/1361-651X/abebcc) abstract

Atomic scale insights into the fracture behavior along (1210) and (1010) oriented twin boundaries in titanium, L Chang and CY Zhou and XH He, MATERIALS LETTERS, 292, 129615 (2021). (DOI: 10.1016/j.matlet.2021.129615) abstract

Thermal Resistance for Au-Water and Ag-Water Interfaces: Molecular Dynamics Simulations, MM Aksoy and M AlHosani and Y Bayazitoglu, INTERNATIONAL JOURNAL OF THERMOPHYSICS, 42, 87 (2021). (DOI: 10.1007/s10765-021-02840-x) abstract

On the cyclic fatigue of adhesively bonded aluminium: Experiments and molecular dynamics simulation, K Kanamori and Y Kimoto and S Toriumi and A Yonezu, INTERNATIONAL JOURNAL OF ADHESION AND ADHESIVES, 107, 102848 (2021). (DOI: 10.1016/j.ijadhadh.2021.102848) abstract

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Primary radiation damage characteristics in displacement cascades of FeCrAl alloys, TZ Ye and H Yao and YW Wu and J Zhang and JM Wu and MJ Wang and WX Tian and GH Su and SZ Qiu, JOURNAL OF NUCLEAR MATERIALS, 549, 152909 (2021). (DOI: 10.1016/j.jnucmat.2021.152909) abstract

Energetics and diffusional properties of helium in W-Ta systems studied by a new ternary potential, YC Chen and JZ Fang and XC Liao and N Gao and WY Hu and HB Zhou and HQ Deng, JOURNAL OF NUCLEAR MATERIALS, 549, 152913 (2021). (DOI: 10.1016/j.jnucmat.2021.152913) abstract

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Physical description of the monoclinic phase of zirconia based on the bond-order characteristic of the Tersoff potential, RS Zhang and JD He and BS Wang and JW Jiang, FRONTIERS OF PHYSICS, 16, 33505 (2021). (DOI: 10.1007/s11467-020-1044-7) abstract

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Investigation of nano-droplet wetting states on array micro-structured surfaces with different gravity, B Xu and CC Zhang and ZQ Chen and Y Yang and Q Cao, COMPUTERS & FLUIDS, 222, 104936 (2021). (DOI: 10.1016/j.compfluid.2021.104936) abstract

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Computational Study of Structural and Energetic Properties of Ammonium Perchlorate at Interfaces, IC Yeh and JW Andzelm, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 12297-12304 (2021). (DOI: 10.1021/acs.jpcc.1c01551) abstract

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Size-dependent melting phenomena in silver metal nanoclusters using molecular dynamics simulations, MP Samantaray and SS Sarangi, INDIAN JOURNAL OF PHYSICS (2021). (DOI: 10.1007/s12648-021-02144-8) abstract

Advanced Data Encryption using 2D Materials, C Wen and XH Li and T Zanotti and FM Puglisi and YY Shi and F Saiz and A Antidormi and S Roche and WW Zheng and XH Liang and JX Hu and S Duhm and JB Roldan and TR Wu and V Chen and E Pop and B Garrido and KC Zhu and F Hui and MR Lanza, ADVANCED MATERIALS, 33, 2100185 (2021). (DOI: 10.1002/adma.202100185) abstract

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Interfacial piezoelectric polarization locking in printable Ti3C2Tx MXene-fluoropolymer composites, NA Shepelin and PC Sherrell and EN Skountzos and E Goudeli and JZ Zhang and VC Lussini and B Imtiaz and KAS Usman and GW Dicinoski and JG Shapter and JM Razal and AV Ellis, NATURE COMMUNICATIONS, 12, 3171 (2021). (DOI: 10.1038/s41467-021-23341-3) abstract

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Optimization assisted coarse-grained modeling of agglomerated nanoparticle reinforced thermosetting polymers, AA Mousavi and B Arash and R Rolfes, POLYMER, 225, 123741 (2021). (DOI: 10.1016/j.polymer.2021.123741) abstract

Model reduction techniques for the computation of extended Markov parameterizations for generalized Langevin equations, N Bockius and J Shea and G Jung and F Schmid and M Hanke, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 214003 (2021). (DOI: 10.1088/1361-648X/abe6df) abstract

Significance Of Nuclear Quantum Effects In Hydrogen Bonded Molecular Chains, A Cahlik and J Hellerstedt and JI Mendieta-Moreno and M Svec and VM Santhini and S Pascal and D Soler-Polo and SI Erlingsson and K Vyborny and P Mutombo and O Marsalek and O Siri and P Jelinek, ACS NANO, 15, 10357-10365 (2021). (DOI: 10.1021/acsnano.1c02572) abstract

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Anisotropic Growth of Silver Dendrites Regulated by Preferential Adsorption of Nitrate Ions on Crystal Facets, HY Huang and XY Dou and YS Han, CRYSTAL RESEARCH AND TECHNOLOGY, 56, 2100014 (2021). (DOI: 10.1002/crat.202100014) abstract

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Adhesion between asphalt molecules and acid aggregates under extreme temperature: A ReaxFF reactive molecular dynamics study, ZG Xu and YX Wang and J Cao and JR Chai and C Cao and Z Si and YL Li, CONSTRUCTION AND BUILDING MATERIALS, 285, 122882 (2021). (DOI: 10.1016/j.conbuildmat.2021.122882) abstract

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Molecular Dynamic Investigation of the Structural and Mechanical Properties of Off-Stoichiometric Epoxy Resins, CW Jang and JH Kang and FL Palmieri and TB Hudson and CJ Brandenburg and JW Lawson, ACS APPLIED POLYMER MATERIALS, 3, 2950-2959 (2021). (DOI: 10.1021/acsapm.1c00087) abstract

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The effect of Cu and Mn elements on the mechanical properties of single-crystal CoCrFeNi-based high-entropy alloy under nanoindentation, YM Qi and TW He and ML Feng, JOURNAL OF APPLIED PHYSICS, 129, 195104 (2021). (DOI: 10.1063/5.0043034) abstract

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Thermal boundary resistance at graphene-pentacene interface explored by a data-intensive approach, XY Wang and HZ Fan and D Han and Y Hong and JC Zhang, NANOTECHNOLOGY, 32, 215404 (2021). (DOI: 10.1088/1361-6528/abe749) abstract

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Nanofilm boiling and evaporation of working fluids R32/R1234ze(E) on metal walls: Insights from molecular dynamics simulations, C Zhang and KJ Deng and DW Yuan and WX Liu and X Yan, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 35, 2150165 (2021). (DOI: 10.1142/S0217979221501654) abstract

High Pressure in Boron Nitride Nanotubes for Kirigami Nanoribbon Elaboration, SD Silva-Santos and A Impellizzeri and AL Aguiar and C Journet and C Dalverny and B Toury and JM De Sousa and CP Ewels and A San-Miguel, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 11440-11453 (2021). (DOI: 10.1021/acs.jpcc.1c01374) abstract

Ignition and Combustion of Hydrocarbon Fuels Enhanced by Aluminum Nanoparticle Additives: Insights from Reactive Molecular Dynamics Simulations, B Wu and FC Wu and P Wang and AM He and HA Wu, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 11359-11368 (2021). (DOI: 10.1021/acs.jpcc.1c01435) abstract

Sticky Rouse Time Features the Self-Adhesion of Supramolecular Polymer Networks, ZQ Shen and HL Ye and QM Wang and M Kroger and Y Li, MACROMOLECULES, 54, 5053-5064 (2021). (DOI: 10.1021/acs.macromol.1c00335) abstract

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Protonation of Cytosine-Rich Telomeric DNA Fragments by Carboxylated Carbon Nanotubes: Insights from Computational Studies, P Wojton and P Wolski and K Wolinski and T Panczyk, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 5526-5536 (2021). (DOI: 10.1021/acs.jpcb.1c01393) abstract

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Nucleosome plasticity is a critical element of chromatin liquid-liquid phase separation and multivalent nucleosome interactions, SE Farr and EJ Woods and JA Joseph and A Garaizar and R Collepardo-Guevara, NATURE COMMUNICATIONS, 12, 2883 (2021). (DOI: 10.1038/s41467-021-23090-3) abstract

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Spectral decomposition of thermal conductivity: Comparing velocity decomposition methods in homogeneous molecular dynamics simulations, AJ Gabourie and ZY Fan and T Ala-Nissila and E Pop, PHYSICAL REVIEW B, 103, 205421 (2021). (DOI: 10.1103/PhysRevB.103.205421) abstract

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Molecular dynamics simulation of the partial oxidation of methane to produce acetylene, X Chen and DG Chen and LH Gan, CHEMICAL PHYSICS LETTERS, 771, 138559 (2021). (DOI: 10.1016/j.cplett.2021.138559) abstract

Molecular dynamic simulation study on formation of water channel in oil film detachment process controlled by surfactant polarity, LX Zhou and YG Yan and SC Li and KX Wang, CHEMICAL PHYSICS LETTERS, 771, 138502 (2021). (DOI: 10.1016/j.cplett.2021.138502) abstract

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Multifunctional strain-controlled graphdiyne membrane for gas separation: a theoretical study, X Zheng and B Liu and GJ Chen, MOLECULAR SIMULATION (2021). (DOI: 10.1080/08927022.2021.1926456) abstract

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Thermal performance enhancement and optimization of two-phase closed thermosyphon with graphene-nanoplatelets coatings, VO Ng and H Yu and HA Wu and YM Hung, ENERGY CONVERSION AND MANAGEMENT, 236, 114039 (2021). (DOI: 10.1016/j.enconman.2021.114039) abstract

Does uranyl-TBP complex formation happen at the aqueous-organic interface? Revelation by molecular dynamics simulations, P Sahu and AK Deb and SM Ali and KT Shenoy, JOURNAL OF MOLECULAR LIQUIDS, 330, 115621 (2021). (DOI: 10.1016/j.molliq.2021.115621) abstract

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Molecular insights into the complex mechanics of plant epidermal cell walls, Y Zhang and JY Yu and X Wang and DM Durachko and SL Zhang and DJ Cosgrove, SCIENCE, 372, 706-+ (2021). (DOI: 10.1126/science.abf2824) abstract

Laves phase crystal analysis (LaCA): Atomistic identification of lattice defects in C14 and C15 topologically close-packed phases, ZC Xie and D Chauraud and E Bitzek and S Korte-Kerzel and J Guenole, JOURNAL OF MATERIALS RESEARCH, 36, 2010-2024 (2021). (DOI: 10.1557/s43578-021-00237-y) abstract

On the thermal conductivity of the alpha(2)-graphyne nanotubes: A molecular dynamics investigation, H Pourmirzaagha, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES (2021). (DOI: 10.1080/15376494.2021.1929590) abstract

Structure of cholinium glycinate biocompatible ionic liquid at graphite electrode interface, A Gupta and HS Dhattarwal and HK Kashyap, JOURNAL OF CHEMICAL PHYSICS, 154, 184702 (2021). (DOI: 10.1063/5.0049171) abstract

How sensitive are physical properties of choline chloride-urea mixtures to composition changes: Molecular dynamics simulations and Kirkwood-Buff theory, AT Celebi and N Dawass and OA Moultos and TJH Vlugt, JOURNAL OF CHEMICAL PHYSICS, 154, 184502 (2021). (DOI: 10.1063/5.0049064) abstract

Designing high thermal conductivity of polydimethylsiloxane filled with hybrid h-BN/MoS2 via molecular dynamics simulation, YF Wang and ZC Chang and K Gao and ZW Li and GY Hou and J Liu and LQ Zhang, POLYMER, 224, 123697 (2021). (DOI: 10.1016/j.polymer.2021.123697) abstract

Effect of the in-plane aspect ratio of a graphene filler on anisotropic heat conduction in paraffin/graphene composites, H Matsubara and T Ohara, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 12082-12092 (2021). (DOI: 10.1039/d1cp00556a) abstract

Insight into plasma degradation of paracetamol in water using a reactive molecular dynamics approach, P Brault and M Abraham and A Bensebaa and O Aubry and DP Hong and H Rabat and M Magureanu, JOURNAL OF APPLIED PHYSICS, 129, 183304 (2021). (DOI: 10.1063/5.0043944) abstract

In Situ Tensile Testing of Nanometer-Thick Two-Dimensional Transition- Metal Carbide Films: Implications for MXenes Acting as Nanoscale Reinforcement Agents, YX Li and CJ Wei and SH Huang and A Ghasemi and W Gao and CL Wu and VN Mochalin, ACS APPLIED NANO MATERIALS, 4, 5058-5067 (2021). (DOI: 10.1021/acsanm.1c00537) abstract

A Novel Method for Fluid Pour-Point Prediction by Molecular Dynamics Simulations, J Ahmed and JQ Shi and J Lu and N Ren and FE Lockwood and QJ Wang, TRIBOLOGY TRANSACTIONS, 64, 721-729 (2021). (DOI: 10.1080/10402004.2021.1910391) abstract

Mechanical and Fracture Properties of Polycrystalline Graphene with Hydrogenated Grain Boundaries, MSR Elapolu and A Tabarraei, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 11147-11158 (2021). (DOI: 10.1021/acs.jpcc.1c01328) abstract

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Structures and energies of Sigma 3 asymmetric tilt grain boundaries in silicon, M Zhao and RQ Dang and L Jin and WS Yu, JOURNAL OF MATERIALS RESEARCH, 36, 2025-2036 (2021). (DOI: 10.1557/s43578-021-00240-3) abstract

Effect of crystallographic orientation on mechanical properties of single-crystal CoCrFeMnNi high-entropy alloy, YM Qi and HM Xu and TW He and ML Feng, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 814, 141196 (2021). (DOI: 10.1016/j.msea.2021.141196) abstract

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Sorption and Diffusion of Methane, Carbon Dioxide, and Their Mixture in Amorphous Polyethylene at High Pressures and Temperatures, YF Yang and AKN Nair and SY Sun, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 60, 7729-7738 (2021). (DOI: 10.1021/acs.iecr.0c06110) abstract

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Molecular Dynamics Simulation of Zener Pinning by Differently Shaped and Oriented Particles, Y Li and J Zhou and RJ Li and QY Zhang, FRONTIERS IN MATERIALS, 8, 682422 (2021). (DOI: 10.3389/fmats.2021.682422) abstract

Origin of High Interfacial Resistance in Solid-State Batteries: LLTO/LCO Half-Cells**, PY Xu and W Rheinheimer and A Mishra and SN Shuvo and ZM Qi and HY Wang and AM Dongare and LA Stanciu, CHEMELECTROCHEM, 8, 1847-1857 (2021). (DOI: 10.1002/celc.202100189) abstract

Molecular Dynamics Exploration of the Growth Mechanism of Hydroxyapatite Nanoparticles Regulated by Glutamic Acid, WT Wang and ZY Xue and RH Wang and X Wang and DG Xu, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 5078-5088 (2021). (DOI: 10.1021/acs.jpcb.1c02447) abstract

Atomic-Level Features for Kinetic Monte Carlo Models of Complex Chemistry from Molecular Dynamics Simulations, V Dufour-Decieux and R Freitas and EJ Reed, JOURNAL OF PHYSICAL CHEMISTRY A, 125, 4233-4244 (2021). (DOI: 10.1021/acs.jpca.1c00942) abstract

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Super-resolution visualization and modeling of human chromosomal regions reveals cohesin-dependent loop structures, X Hao and JJ Parmar and B Lelandais and A Aristov and O Wei and C Weber and C Zimmer, GENOME BIOLOGY, 22, 150 (2021). (DOI: 10.1186/s13059-021-02343-w) abstract

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Recent Advances for Improving the Accuracy, Transferability, and Efficiency of Reactive Force Fields, I Leven and HX Hao and SC Tan and XY Guan and KA Penrod and D Akbarian and B Evangelisti and MJ Hossain and MM Islam and JP Koski and S Moore and HM Aktulga and ACT van Duin and T Head-Gordon, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 3237-3251 (2021). (DOI: 10.1021/acs.jctc.1c00118) abstract

Fingerprinting shock-induced deformations via diffraction, A Mishra and C Kunka and MJ Echeverria and R Dingreville and AM Dongare, SCIENTIFIC REPORTS, 11, 9872 (2021). (DOI: 10.1038/s41598-021-88908-y) abstract

Effect of RNA on Morphology and Dynamics of Membraneless Organelles, S Ranganathan and E Shakhnovich, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 5035-5044 (2021). (DOI: 10.1021/acs.jpcb.1c02286) abstract

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Extending the Classical Continuum Theory to Describe Water Flow through Two-Dimensional Nanopores, CZ Sun and RF Zhou and ZX Zhao and BF Bai, LANGMUIR, 37, 6158-6167 (2021). (DOI: 10.1021/acs.langmuir.1c00298) abstract

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Improved lithium-ion batteries and their communication with hydrogen power, AY Galashev and KA Ivanichkina and AS Vorob'ev and OR Rakhmanova and KP Katin and MM Maslov, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 46, 17019-17036 (2021). (DOI: 10.1016/j.ijhydene.2020.11.225) abstract

Preparation of Zr4+ doped calcium hexaaluminate with improved slag penetration resistance, CY Guo and EH Wang and XM Hou and JY Kang and T Yang and TX Liang and GP Bei, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 4854-4866 (2021). (DOI: 10.1111/jace.17859) abstract

Temperature Dependent Thermal and Elastic Properties of High Entropy (Ti0.2Zr0.2Hf0.2Nb0.2Ta0.2)B-2: Molecular Dynamics Simulation by Deep Learning Potential, FZ Dai and YJ Sun and B Wen and HM Xiang and YC Zhou, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 72, 8-15 (2021). (DOI: 10.1016/j.jmst.2020.07.014) abstract

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Oxygen ion transport in doped ceria: effect of vacancy trapping, ME Kilic and JH Lee and KR Lee, JOURNAL OF MATERIALS CHEMISTRY A, 9, 13883-13889 (2021). (DOI: 10.1039/d1ta00926e) abstract

Inverse design of equilibrium cluster fluids applied to a physically informed model, BA Lindquist, JOURNAL OF CHEMICAL PHYSICS, 154, 174907 (2021). (DOI: 10.1063/5.0048812) abstract

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Role of pre-existing dislocations on the shock compression and spall behavior in single-crystal copper at atomic scales, K Ma and J Chen and AM Dongare, JOURNAL OF APPLIED PHYSICS, 129, 175901 (2021). (DOI: 10.1063/5.0040802) abstract

Atomistic investigation of mechanical response and deformation mechanism of BCC Ta under double shock loading, D Wu and YX Zhu and L Zhao and MS Huang and ZH Li, JOURNAL OF APPLIED PHYSICS, 129, 175110 (2021). (DOI: 10.1063/5.0040761) abstract

Thermal transport dynamics in active heat transfer fluids (AHTF), W Peng and A Chandra and P Keblinski and JL Moran, JOURNAL OF APPLIED PHYSICS, 129, 174702 (2021). (DOI: 10.1063/5.0047283) abstract

Tetranucleosome Interactions Drive Chromatin Folding, W Alvarado and J Moller and AL Ferguson and JJ de Pablo, ACS CENTRAL SCIENCE, 7, 1019-1027 (2021). (DOI: 10.1021/acscentsci.1c00085) abstract

Diffusion of High-Temperature and High-Pressure CH4 Gas in SiO2 Nanochannels, SH Cui and JF Fu and ML Guo and ZX Zhao and CZ Sun and YJ Wang, FRONTIERS IN ENERGY RESEARCH, 9, 667640 (2021). (DOI: 10.3389/fenrg.2021.667640) abstract

A theoretical study of wrinkle propagation in graphene with flower-like grain boundaries, ZH Zhao and YF Wang and CG Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 11917-11930 (2021). (DOI: 10.1039/d1cp01254a) abstract

Properties of irradiated sodium borosilicate glasses from experiment and atomistic simulations, ML Sun and S Jahn and HB Peng and XY Zhang and TS Wang and PM Kowalski, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 4479-4491 (2021). (DOI: 10.1111/jace.17830) abstract

Analysis of two-level systems and mechanical loss in amorphous ZrO2-doped Ta2O5 by non-cage-breaking and cage-breaking transitions, J Jiang and AS Mishkin and K Prasai and R Zhang and M Yazback and R Bassiri and MM Fejer and HP Cheng, JOURNAL OF CHEMICAL PHYSICS, 154, 174502 (2021). (DOI: 10.1063/5.0046332) abstract

Transitional flaw size sensitivity of amorphous silica nanostructures analyzed by ReaxFF/SiO based molecular dynamics, J Park and K Kirane, JOURNAL OF APPLIED PHYSICS, 129, 175103 (2021). (DOI: 10.1063/5.0044840) abstract

Revealing the Impact of Hierarchical Pore Organization in Supercapacitor Electrodes by Coupling Ionic Dynamics at Micro- and Macroscales, M Dvoyashkin and D Leistenschneider and JD Evans and M Sander and L Borchardt, ADVANCED ENERGY MATERIALS, 11, 2100700 (2021). (DOI: 10.1002/aenm.202100700) abstract

Effect of Stress State on Phase Stability and Ionic Transport in the Solid Electrolyte Li7La3Zr2O12, S Monismith and JM Qu, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 10777-10785 (2021). (DOI: 10.1021/acs.jpcc.1c02149) abstract

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Glassy and ballistic dynamics in collision cascades in amorphous TiO2: Combined molecular dynamics and Monte Carlo based studies across energy scales, A Holm and SG Mayr, PHYSICAL REVIEW B, 103, 174201 (2021). (DOI: 10.1103/PhysRevB.103.174201) abstract

Predicting hydration layers on surfaces using deep learning, YS Ranawat and YM Jaques and AS Foster, NANOSCALE ADVANCES, 3, 3447-3453 (2021). (DOI: 10.1039/d1na00253h) abstract

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Sequence-Engineering Polyethylene-Polypropylene Copolymers with High Thermal Conductivity Using a Molecular-Dynamics-Based Genetic Algorithm, TH Zhou and ZH Wu and HK Chilukoti and F Muller-Plathe, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 3772-3782 (2021). (DOI: 10.1021/acs.jctc.1c00134) abstract

Reverse osmotic characteristics and mechanism of pillared graphene membranes for water desalination, ZC Zhang and Z Liu and MN Wang and FJ Zhang and ZQ Zhang, ACTA PHYSICA SINICA, 70, 098201 (2021). (DOI: 10.7498/aps.70.20201764) abstract

Simulations and experiments of phase separation in binary dusty plasmas, S Schutt and A Melzer, PHYSICAL REVIEW E, 103, 053203 (2021). (DOI: 10.1103/PhysRevE.103.053203) abstract

Vitrification is a spontaneous non-equilibrium transition driven by osmotic pressure, JG Wang and RN Zia, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 184002 (2021). (DOI: 10.1088/1361-648X/abeec0) abstract

Density-functional-theory approach to the Hamiltonian adaptive resolution simulation method, LA Baptista and RC Dutta and M Sevilla and M Heidari and R Potestio and K Kremer and R Cortes-Huerto, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 184003 (2021). (DOI: 10.1088/1361-648X/abed1d) abstract

Molecular dynamics simulations of chiral recognition of drugs by amylose polymers coated on amorphous silica, XY Wang and CJ Jameson and S Murad, MOLECULAR PHYSICS, 119 (2021). (DOI: 10.1080/00268976.2021.1922772) abstract

Analyzing Dynamical Disorder for Charge Transport in Organic Semiconductors via Machine Learning, P Reiser and M Konrad and A Fediai and S Leon and W Wenzel and P Friederich, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 3750-3759 (2021). (DOI: 10.1021/acs.jctc.1c00191) abstract

Laser-induced structural modification in calcium aluminosilicate glasses using molecular dynamic simulations, S Locker and S Goyal and ME McKenzie and SK Sundaram and C Ungaro, SCIENTIFIC REPORTS, 11, 9519 (2021). (DOI: 10.1038/s41598-021-88686-7) abstract

Heterogeneous Interactions of Prevalent Indoor Oxygenated Organic Compounds on Hydroxylated SiO2 Surfaces, LB Huang and ES Frank and M Shrestha and S Riahi and DJ Tobias and VH Grassian, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 55, 6623-6630 (2021). (DOI: 10.1021/acs.est.1c00067) abstract

Assessment of Hydrate Formation, Storage Capacity, and Transport Properties of Methane and Carbon Dioxide through Functionalized Carbon Nanotube Membranes, M Shahbabaei and D Kim, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 10011-10026 (2021). (DOI: 10.1021/acs.jpcc.1c00337) abstract

The impact of alloying on defect-free nanoparticles exhibiting softer but tougher behavior, A Bisht and RK Koju and YS Qi and J Hickman and Y Mishin and E Rabkin, NATURE COMMUNICATIONS, 12, 2515 (2021). (DOI: 10.1038/s41467-021-22707-x) abstract

Mesoscale phase separation of chromatin in the nucleus, G Bajpai and DA Pavlov and D Lorber and T Volk and S Safran, ELIFE, 10, e63976 (2021). (DOI: 10.7554/eLife.63976) abstract

Understanding the ionic activity and conductivity value differences between random copolymer electrolytes and block copolymer electrolytes of the same chemistry, MV Ramos-Garces and K Li and Q Lei and D Bhattacharya and S Kole and QT Zhang and J Strzalka and PP Angelopoulou and G Sakellariou and R Kumar and CG Arges, RSC ADVANCES, 11, 15078-15084 (2021). (DOI: 10.1039/d1ra02519h) abstract

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Physical modeling of multivalent interactions in the nuclear pore complex, LK Davis and A Saric and BW Hoogenboom and A Zilman, BIOPHYSICAL JOURNAL, 120, 1565-1577 (2021). (DOI: 10.1016/j.bpj.2021.01.039) abstract

The influence of spacer composition on thermomechanical properties, crystallinity, and morphology in ionene segmented copolymers, NT Liesen and M Wang and M Taghavimehr and JS Lee and R Montazami and LM Hall and MD Green, SOFT MATTER, 17, 5508-5523 (2021). (DOI: 10.1039/d1sm00501d) abstract

The effects of vacancies and their mobility on the dynamic heterogeneity in 1,3-dimethylimidazolium hexafluorophosphate organic ionic plastic crystals, H Park and CB Park and BJ Sung, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 11980-11989 (2021). (DOI: 10.1039/d1cp00952d) abstract

Multiscale simulations of the hydration shells surrounding spherical Fe3O4 nanoparticles and effect on magnetic properties, HS Liu and P Siani and E Bianchetti and JJ Zhao and C Di Valentin, NANOSCALE, 13, 9293-9302 (2021). (DOI: 10.1039/d1nr01014j) abstract

Phonon thermal conductivity of the stanene/hBN van der Waals heterostructure, MH Rahman and MS Islam and MS Islam and EH Chowdhury and P Bose and R Jayan and MM Islam, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 11028-11038 (2021). (DOI: 10.1039/d1cp00343g) abstract

Anharmonic effect on the thermally activated migration of 10(1)over- bar2 twin interfaces in magnesium, Y Sato and T Swinburne and S Ogata and D Rodney, MATERIALS RESEARCH LETTERS, 9, 231-238 (2021). (DOI: 10.1080/21663831.2021.1875079) abstract

Molecular Dynamics Simulations of the Motions of Droplets with Embedded Nanoparticles on Wettability Gradient Surfaces, YF Ni and Q Tong, ACS APPLIED NANO MATERIALS, 4, 5548-5552 (2021). (DOI: 10.1021/acsanm.1c01020) abstract

Temperature-Controlled Reconfigurable Nanoparticle Binary Superlattices, RF Mao and E Pretti and J Mittal, ACS NANO, 15, 8466-8473 (2021). (DOI: 10.1021/acsnano.0c10874) abstract

Cross-Linking Methodology for Fully Atomistic Models of Hydroxyl- Terminated Polybutadiene and Determination of Mechanical Properties, GM Tow and EJ Maginn, MACROMOLECULES, 54, 4488-4496 (2021). (DOI: 10.1021/acs.macromol.1c00228) abstract

Dynamic Nature of High-Pressure Ice VII, QJ Ye and L Zhuang and XZ Li, PHYSICAL REVIEW LETTERS, 126, 185501 (2021). (DOI: 10.1103/PhysRevLett.126.185501) abstract

Interfacial, Electroviscous, and Nonlinear Dielectric Effects on Electrokinetics at Highly Charged Surfaces, M Rezaei and BG Mitterwallner and P Loche and Y Uematsu and RR Netz and DJ Bonthuis, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 4767-4778 (2021). (DOI: 10.1021/acs.jpcb.0c11280) abstract

A novel shift in the glass transition temperature of polymer nanocomposites: a molecular dynamics simulation study, RAA Khan and X Chen and HK Qi and JH Huang and MB Luo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 12216-12225 (2021). (DOI: 10.1039/d1cp00321f) abstract

Molecular packing analysis of the crystal smectic E phase of a benzothieno-benzothiophene derivative by a combined experimental / computational approach, S Hofer and W Bodlos and J Novak and A Sanzone and L Beverina and R Resel, LIQUID CRYSTALS, 48, 1888-1896 (2021). (DOI: 10.1080/02678292.2021.1907626) abstract

Control of the aqueous solubility of cellulose by hydroxyl group substitution and its effect on processing, CT O'Brien and T Virtanen and S Donets and J Jennings and O Guskova and AH Morrell and M Rymaruk and L Ruusuvirta and J Salmela and H Setala and JU Sommer and AJ Ryan and OO Mykhaylyk, POLYMER, 223, 123681 (2021). (DOI: 10.1016/j.polymer.2021.123681) abstract

Multi-ring configurations and penetration of linear chains into rings on bonded ring systems and polycatenanes in linear chain matrices, K Hagita and T Murashima, POLYMER, 223, 123705 (2021). (DOI: 10.1016/j.polymer.2021.123705) abstract

Molecular dynamics study on atomic elastic stiffness at mode I crack along bi-metal interface, K Yashiro, PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 379, 20200124 (2021). (DOI: 10.1098/rsta.2020.0124) abstract

Catalyst-free synthesis and mechanical characterization of TaC nanowires, SL Wang and L Ma and JL Mead and SP Ju and GD Li and H Huang, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 64, 254612 (2021). (DOI: 10.1007/s11433-020-1672-7) abstract


Friction reduction in a nanochannel with grafted poly(N-isopropylacrylamide) oligomers: A molecular dynamics study, O Saleki and A Moosavi and SK Hannani, PHYSICS OF FLUIDS, 33, 052004 (2021). (DOI: 10.1063/5.0050658) abstract

Roadmap on dynamics of molecules and clusters in the gas phase, H Zettergren and A Domaracka and T Schlatholter and P Bolognesi and S Diaz-Tendero and M Labuda and S Tosic and S Maclot and P Johnsson and A Steber and D Tikhonov and MC Castrovilli and L Avaldi and S Bari and AR Milosavljevic and A Palacios and S Faraji and DG Piekarski and P Rousseau and D Ascenzi and C Romanzin and E Erdmann and M Alcami and J Kopyra and P Limao-Vieira and J Kocisek and J Fedor and S Albertini and M Gatchell and H Cederquist and HT Schmidt and E Gruber and LH Andersen and O Heber and Y Toker and K Hansen and JA Noble and C Jouvet and C Kjaer and SB Nielsen and E Carrascosa and J Bull and A Candian and A Petrignani, EUROPEAN PHYSICAL JOURNAL D, 75, 152 (2021). (DOI: 10.1140/epjd/s10053-021-00155-y) abstract


Molecular dynamics study on the fracture mechanism in bimodal nanotwinned Cu with a composite structure, F Zhang and YR Zhi and G Li and C Xun and DS Zhu, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 127, 370 (2021). (DOI: 10.1007/s00339-021-04534-5) abstract

Simple pair-potentials and pseudo-potentials for warm-dense matter applications, MWC Dharma-wardana, PHYSICS OF PLASMAS, 28, 052108 (2021). (DOI: 10.1063/5.0047642) abstract

Influence of thermalization protocol on Poiseuille flow of confined soft glass, V Vaibhav and P Chaudhuri, PHYSICS OF FLUIDS, 33, 053103 (2021). (DOI: 10.1063/5.0045302) abstract

The race between relaxation and nucleation in supercooled liquid and glassy BaS-A molecular dynamics study, JP Rino and SCC Prado and ED Zanotto, COMPUTATIONAL MATERIALS SCIENCE, 192, 110417 (2021). (DOI: 10.1016/j.commatsci.2021.110417) abstract

Signatures of self-interstitials in laser-melted and regrown silicon, T Menold and M Ametowobla and JH Werner, AIP ADVANCES, 11, 055212 (2021). (DOI: 10.1063/5.0050161) abstract

Application of Neural Networks for Modeling Shock-Wave Processes in Aluminum, NA Gracheva and MV Lekanov and AE Mayer and EV Fomin, MECHANICS OF SOLIDS, 56, 326-342 (2021). (DOI: 10.3103/S0025654421030031) abstract

Molecular Dynamics Simulation of Fracture at a Polymer and Metal Oxide Joining Interface, T Kinjo and H Yoneyama and K Umemoto, BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 94, 1563-1570 (2021). (DOI: 10.1246/bcsj.20200387) abstract

Molecular dynamics simulation on mechanisms of plastic anisotropy in nanotwinned polycrystalline copper with 111 texture during tensile deformation, YQ Zhang and SY Jiang, TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA, 31, 1381-1396 (2021). (DOI: 10.1016/S1003-6326(21)65584-X) abstract

Carbonation Reaction Mechanisms of Portlandite Predicted from Enhanced Ab Initio Molecular Dynamics Simulations, SM Mutisya and AG Kalinichev, MINERALS, 11, 509 (2021). (DOI: 10.3390/min11050509) abstract

Molecular Dynamics Investigation of the Deformation Mechanism of Gold with Variations in Mold Profiles during Nanoimprinting, A Gaikwad and S Desai, MATERIALS, 14, 2548 (2021). (DOI: 10.3390/ma14102548) abstract

A reduced mechanism with optimal rate-kinetics parameters for liquid- phase decomposition of bis(triaminoguanidinium) 5,5 '-azotetrazolate (TAGzT): Quantum chemical calculations, thermolysis experiments and kinetic modeling, M Khichar and ST Thynell, THERMOCHIMICA ACTA, 699, 178895 (2021). (DOI: 10.1016/j.tca.2021.178895) abstract

Accurate Deep Potential model for the Al-Cu-Mg alloy in the full concentration space, WR Jiang and YZ Zhang and LF Zhang and H Wang, CHINESE PHYSICS B, 30, 050706 (2021). (DOI: 10.1088/1674-1056/abf134) abstract

Modifying mechanical properties of silicon dioxide using porous graphene: molecular dynamics simulations, YT Zhao and GH Xie and JL Zhao and CY Wang and C Tang, MATERIALS RESEARCH EXPRESS, 8, 055012 (2021). (DOI: 10.1088/2053-1591/ac017b) abstract

Sintering mechanism of copper nanoparticle sphere-plate of crystal misalignment: A study by molecular dynamics simulations, L Zhan and XY Zhu and XG Qin and MZ Wu and XX Li, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 12, 668-678 (2021). (DOI: 10.1016/j.jmrt.2021.03.029) abstract

Micro-mechanical response of ultrafine grain and nanocrystalline tantalum, W Yang and CJ Ruestes and ZZ Li and OT Abad and TG Langdon and B Heiland and M Koch and E Arzt and MA Meyers, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 12, 1804-1815 (2021). (DOI: 10.1016/j.jmrt.2021.03.080) abstract

Influence of temperature and alloying elements on the threshold displacement energies in concentrated Ni-Fe-Cr alloys, SJ Zhao, CHINESE PHYSICS B, 30, 056111 (2021). (DOI: 10.1088/1674-1056/abf10d) abstract

Molecular dynamic study for concentration-dependent volume relaxation of vacancy, Z Cui and XJ Fan and GQ Zhang, MICROELECTRONICS RELIABILITY, 120, 114127 (2021). (DOI: 10.1016/j.microrel.2021.114127) abstract

Atomistic Simulations of Defect Production in Monolayer and Bulk Hexagonal Boron Nitride under Low- and High-Fluence Ion Irradiation, S Ghaderzadeh and S Kretschmer and M Ghorbani-Asl and G Hlawacek and AV Krasheninnikov, NANOMATERIALS, 11, 1214 (2021). (DOI: 10.3390/nano11051214) abstract

Morphologies of a spherical bimodal polyelectrolyte brush induced by polydispersity and solvent selectivity*, QH Hao and J Cheng, CHINESE PHYSICS B, 30, 068201 (2021). (DOI: 10.1088/1674-1056/abd7d2) abstract

A Multiscale Investigation on the Thermal Transport in Polydimethylsiloxane Nanocomposites: Graphene vs. Borophene, A Di Pierro and B Mortazavi and H Noori and T Rabczuk and A Fina, NANOMATERIALS, 11, 1252 (2021). (DOI: 10.3390/nano11051252) abstract

Adjustable capillary imbibition enhancement in double-walled nanotubes with concentric tube length difference, YC Lu and YJ Wang and JG Chen, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, 2021, 053204 (2021). (DOI: 10.1088/1742-5468/abfcb4) abstract

Mechanical property and deformation mechanism of gold nanowire with non-uniform distribution of twinned boundaries: A molecular dynamics simulation study*, QX Xiao and ZY Hou and C Li and Y Niu, CHINESE PHYSICS B, 30, 056101 (2021). (DOI: 10.1088/1674-1056/abd162) abstract

Collisions between micro-sized aggregates: role of porosity, mass ratio, and impact velocity, MB Planes and EN Millan and HM Urbassek and EM Bringa, MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY, 503, 1717-1733 (2021). (DOI: 10.1093/mnras/stab610) abstract

Dislocation-toughened ceramics, L Porz and AJ Klomp and XF Fang and N Li and C Yildirim and C Detlefs and E Bruder and M Hofling and W Rheinheimer and EA Patterson and P Gao and K Durst and A Nakamura and K Albe and H Simons and J Rodel, MATERIALS HORIZONS, 8, 1528-1537 (2021). (DOI: 10.1039/d0mh02033h) abstract

Molecular dynamics simulation of fluid flow through nanochannels consisting of different superhydrophobic patterns, A Shadloo-Jahromi and M Kharati-Koopaee and O Bavi, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 124, 105278 (2021). (DOI: 10.1016/j.icheatmasstransfer.2021.105278) abstract

Updates on Testing Microprocessors Effectively, H Quinn and K Gnawali and S Tragoudas, IEEE TRANSACTIONS ON NUCLEAR SCIENCE, 68, 842-849 (2021). (DOI: 10.1109/TNS.2021.3072335) abstract

Molecular Dynamics of Janus Nanodimers Dispersed in Lamellar Phases of a Block Copolymer, JJ Burgos-Marmol and A Patti, POLYMERS, 13, 1524 (2021). (DOI: 10.3390/polym13091524) abstract

Molecular-Level Investigation of Cycloaliphatic Epoxidised Ionic Liquids as a New Generation of Monomers for Versatile Poly(Ionic Liquids), B Demir and G Perli and KY Chan and J Duchet-Rumeau and S Livi, POLYMERS, 13, 1512 (2021). (DOI: 10.3390/polym13091512) abstract

The evolution of radiation-induced point defects near symmetrical tilt Sigma 5 (310) < 001 > grain boundary in pure delta-plutonium: A molecular dynamics study, YZ Wang and WB Liu and JH Zhang and Y Di and PH Chen, NUCLEAR ENGINEERING AND TECHNOLOGY, 53, 1587-1592 (2021). (DOI: 10.1016/ abstract

Calculation Methods of Solution Chemical Potential and Application in Emulsion Microencapsulation, BK Xu and XD Liu and B Zhou, MOLECULES, 26, 2991 (2021). (DOI: 10.3390/molecules26102991) abstract

Virtual Experiments of Particle Mixing Process with the SPH-DEM Model, SY Zhu and CL Wu and HM Yin, MATERIALS, 14, 2199 (2021). (DOI: 10.3390/ma14092199) abstract

Mesoscale Simulation of Bacterial Chromosome and Cytoplasmic Nanoparticles in Confinement, S Yu and JX Wu and XL Meng and RZ Chu and X Li and GG Wu, ENTROPY, 23, 542 (2021). (DOI: 10.3390/e23050542) abstract

Helium Effects on the Mechanical Properties of Nanocrystalline Fe: Based on Molecular Dynamics, CP Xu and DY Yang, CRYSTALS, 11, 532 (2021). (DOI: 10.3390/cryst11050532) abstract

Preparation and Mechanical Properties of Layered Cu/Gr Composite Film, QF Li and ZB Qin and JY Chen and DH Xia and YD Deng and YW Zhang and Z Wu and WB Hu, COATINGS, 11, 502 (2021). (DOI: 10.3390/coatings11050502) abstract

Hydroxylapatite and Related Minerals in Bone and Dental Tissues: Structural, Spectroscopic and Mechanical Properties from a Computational Perspective, G Ulian and D Moro and G Valdre, BIOMOLECULES, 11, 728 (2021). (DOI: 10.3390/biom11050728) abstract

Topological tuning of DNA mobility in entangled solutions of supercoiled plasmids, J Smrek and J Garamella and R Robertson-Anderson and D Michieletto, SCIENCE ADVANCES, 7, eabf9260 (2021). (DOI: 10.1126/sciadv.abf9260) abstract

Molecular Dynamics Simulation of High-Temperature Creep Behavior of Nickel Polycrystalline Nanopillars, X Xu and P Binkele and W Verestek and S Schmauder, MOLECULES, 26, 2606 (2021). (DOI: 10.3390/molecules26092606) abstract

Comparison of the Hi-C, GAM and SPRITE methods using polymer models of chromatin, L Fiorillo and F Musella and R Kempfer and AM Chiariello and S Bianco and A Kukalev and I Irastorza-Azcarate and A Esposito and M Conte and A Prisco and A Pombo and M Nicodemi and A Abraham, NATURE METHODS, 18, 482-+ (2021). (DOI: 10.1038/s41592-021-01135-1) abstract

Frenkel pairs cause elastic softening in zirconia: theory and experiments, R Kathiria and DE Wolf and R Raj and M Jongmanns, NEW JOURNAL OF PHYSICS, 23, 053013 (2021). (DOI: 10.1088/1367-2630/abf704) abstract

Thermal decomposition mechanism of nitroglycerin by nano-aluminum hydride (AlH3): ReaxFF-lg molecular dynamics simulation, Y Zhao and FQ Zhao and SY Xu and XH Ju, CHEMICAL PHYSICS LETTERS, 770, 138443 (2021). (DOI: 10.1016/j.cplett.2021.138443) abstract

Influence of Temperature on Void Collapse in Single Crystal Nickel under Hydrostatic Compression, MRG Prasad and A Neogi and N Vajragupta and R Janisch and A Hartmaier, MATERIALS, 14, 2369 (2021). (DOI: 10.3390/ma14092369) abstract

Quantitative prediction of flow dynamics and mechanical retention of surface-altered red blood cells through a splenic slit, XJ Qi and S Wang and SH Ma and KQ Han and XJ Li, PHYSICS OF FLUIDS, 33, 051902 (2021). (DOI: 10.1063/5.0050747) abstract

Enhancement of Diffusion Assisted Bonding of the Bimetal Composite of Austenitic/Ferric Steels via Intrinsic Interlayers, CW He and GS Pan and L Xie and Q Peng, MATERIALS, 14, 2416 (2021). (DOI: 10.3390/ma14092416) abstract

Molecular dynamics simulation of microstructure evolution during the fracture of nano-twinned, YH Zhu and XW Hu and YS Ni, ENGINEERING FRACTURE MECHANICS, 248, 107743 (2021). (DOI: 10.1016/j.engfracmech.2021.107743) abstract

Anomalous dislocation core structure in shock compressed bcc high- entropy alloys, L Zhao and HX Zong and XD Ding and T Lookman, ACTA MATERIALIA, 209, 116801 (2021). (DOI: 10.1016/j.actamat.2021.116801) abstract

Mechanisms of bulk and surface diffusion in metallic glasses determined from molecular dynamics simulations, A Annamareddy and PM Voyles and J Perepezko and D Morgan, ACTA MATERIALIA, 209, 116794 (2021). (DOI: 10.1016/j.actamat.2021.116794) abstract

Thermal Conductivity of Ordered Porous Structures Coupling Gas and Solid Phases: A Molecular Dynamics Study, D Niu and HT Gao, MATERIALS, 14, 2221 (2021). (DOI: 10.3390/ma14092221) abstract

Efficient CH4/CO2 Gas Mixture Separation through Nanoporous Graphene Membrane Designs, N Razmara and A Kirch and JR Meneghini and CR Miranda, ENERGIES, 14, 2488 (2021). (DOI: 10.3390/en14092488) abstract

Modeling glassy SiC nanoribbon by rapidly cooling from the liquid: An affirmation of appropriate potentials, DTN Tranh and VV Hoang and TTT Hanh, PHYSICA B-CONDENSED MATTER, 608, 412746 (2021). (DOI: 10.1016/j.physb.2020.412746) abstract

An atomistic simulation on the tensile and compressive deformation mechanisms of nano-polycrystalline Ti, H Zhang and AQ Pan and RY Hei and P Liu, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 127, 362 (2021). (DOI: 10.1007/s00339-021-04522-9) abstract

DEM analysis on the stress wave response of spherical particle assemblies under triaxial compression, Y Li and M Otsubo and R Kuwano, COMPUTERS AND GEOTECHNICS, 133, 104043 (2021). (DOI: 10.1016/j.compgeo.2021.104043) abstract

Neglecting polydispersity degrades propensity measurements in supercooled liquids, CJ Donofrio and ER Weeks, EUROPEAN PHYSICAL JOURNAL E, 44, 65 (2021). (DOI: 10.1140/epje/s10189-021-00049-2) abstract

Estimating localization of various statins within a POPC bilayer, JO Kuba and YL Yu and JB Klauda, CHEMISTRY AND PHYSICS OF LIPIDS, 236, 105074 (2021). (DOI: 10.1016/j.chemphyslip.2021.105074) abstract

Deciphering water-solid reactions during hydrothermal corrosion of SiC, JQ Xi and C Liu and D Morgan and I Szlufarska, ACTA MATERIALIA, 209, 116803 (2021). (DOI: 10.1016/j.actamat.2021.116803) abstract

Grain boundary phase transformation in a CrCoNi complex concentrated alloy, FH Cao and Y Chen and ST Zhao and E Ma and LH Dai, ACTA MATERIALIA, 209, 116786 (2021). (DOI: 10.1016/j.actamat.2021.116786) abstract

Dislocation-mediated plasticity in the Al2Cu theta-phase, D Andre and Z Xie and F Ott and JT Purstl and N Lohrey and WJ Clegg and S Sandlobes- Haut and S Korte-Kerzel, ACTA MATERIALIA, 209, 116748 (2021). (DOI: 10.1016/j.actamat.2021.116748) abstract

Rotation-induced axial oscillation of a composite nanoconvertor at low temperature, B Song and K Cai and J Shi and QH Qin, JOURNAL OF VIBRATION AND CONTROL, 27, 1113-1122 (2021). (DOI: 10.1177/1077546320937112) abstract

Effect of variation in inclination angle of 5 tilt grain boundary on the shock response of Ni bicrystals, T Konnur and KV Reddy and S Pal, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 127, 358 (2021). (DOI: 10.1007/s00339-021-04502-z) abstract

Molecular dynamics simulation of thermal and phonon transport characteristics of nanocomposite phase change material, CY Zhao and YB Tao and YS Yu, JOURNAL OF MOLECULAR LIQUIDS, 329, 115448 (2021). (DOI: 10.1016/j.molliq.2021.115448) abstract

Investigation of dynamical behavior of 3LPT protein - water molecules interactions in atomic structures using molecular dynamics simulation, M Ibrahim and T Saeed and M Hekmatifar and R Sabetvand and YM Chu and D Toghraie, JOURNAL OF MOLECULAR LIQUIDS, 329, 115615 (2021). (DOI: 10.1016/j.molliq.2021.115615) abstract

Fick diffusion coefficients via molecular dynamics: An alternative approach in the Fourier domain, TJP dos Santos and FW Tavares and CRA Abreu, JOURNAL OF MOLECULAR LIQUIDS, 329, 115460 (2021). (DOI: 10.1016/j.molliq.2021.115460) abstract

Molecular dynamics simulations of homogeneous nucleation of liquid phase in highly supersaturated propylene glycol vapors, SN Maximoff and A Salehi and AA Rostami, JOURNAL OF AEROSOL SCIENCE, 154, 105743 (2021). (DOI: 10.1016/j.jaerosci.2020.105743) abstract

Anisotropic interaction between self-interstitial atoms and 1/2<111> dislocation loops in tungsten, H Wang and K Xu and D Wang and N Gao and YH Li and S Jin and XL Shu and LY Liang and GH Lu, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 64, 257012 (2021). (DOI: 10.1007/s11433-020-1676-y) abstract

Thermal conductivity of cement paste: Influence of macro-porosity, PK Sarkar and N Mitra, CEMENT AND CONCRETE RESEARCH, 143, 106385 (2021). (DOI: 10.1016/j.cemconres.2021.106385) abstract

Effect of incidence and size of graphite particle on the formation of graphene on Ni surfaces, AV Pham and TH Fang and V Nguyen and TH Chen, VACUUM, 187, 110092 (2021). (DOI: 10.1016/j.vacuum.2021.110092) abstract

Studies on mutual diffusion between Mo and ?-Ti during thermal evaporation, YM Duan and WG Zhang and WD Wang and LQ Shi, VACUUM, 187, 110115 (2021). (DOI: 10.1016/j.vacuum.2021.110115) abstract

Fundamental effects of copper on dislocation loops and mechanical property of tungsten under irradiation, W Wei and CY Wu and JL Fan and HR Gong, JOURNAL OF NUCLEAR MATERIALS, 548, 152838 (2021). (DOI: 10.1016/j.jnucmat.2021.152838) abstract

Dynamic fluid states in organic-inorganic nanocomposite: Implications for shale gas recovery and CO2 sequestration, L Huang and W Zhou and H Xu and L Wang and J Zou and QM Zhou, CHEMICAL ENGINEERING JOURNAL, 411, 128423 (2021). (DOI: 10.1016/j.cej.2021.128423) abstract

Atomic mechanism of the distribution and diffusion of lithium in a cracked Si anode, CY Wang and C Zhang and QL Xue and CL Li and JQ Miao and PF Ren and LJ Yang and ZL Yang, SCRIPTA MATERIALIA, 197, 113807 (2021). (DOI: 10.1016/j.scriptamat.2021.113807) abstract

Precise measurement of activation parameters for individual dislocation nucleation during in situ TEM tensile testing of single crystal nickel, XQ Li and AM Minor, SCRIPTA MATERIALIA, 197, 113764 (2021). (DOI: 10.1016/j.scriptamat.2021.113764) abstract

Effects of spreader geometry on powder spreading process in powder bed additive manufacturing, L Wang and AB Yu and EL Li and HP Shen and ZY Zhou, POWDER TECHNOLOGY, 384, 211-222 (2021). (DOI: 10.1016/j.powtec.2021.02.022) abstract

Effects of amphoteric oxide (Al2O3 and B2O3) on the structure and properties of SiO2-CaO melts by molecular dynamics simulation, ZS Bi and KJ Li and CH Jiang and JL Zhang and SF Ma, JOURNAL OF NON- CRYSTALLINE SOLIDS, 559, 120687 (2021). (DOI: 10.1016/j.jnoncrysol.2021.120687) abstract

Synergistic strengthening mechanisms of rhenium in nickel-based single crystal superalloys, EL Yue and T Yu and YJ Wang and CY Wang, INTERMETALLICS, 132, 107133 (2021). (DOI: 10.1016/j.intermet.2021.107133) abstract

High-throughput computing for screening the potential alloying elements of a 7xxx aluminum alloy for increasing the alloy resistance to stress corrosion cracking, YC Ji and CF Dong and L Chen and K Xiao and XG Li, CORROSION SCIENCE, 183, 109304 (2021). (DOI: 10.1016/j.corsci.2021.109304) abstract

The interaction of nanoparticulate Fe3O4 during the diffusion-limited aggregation process: A molecular dynamics simulation, ZJ Liu and Q Cheng and YZ Wang and KJ Li and RR Wang and JL Zhang, POWDER TECHNOLOGY, 384, 141-147 (2021). (DOI: 10.1016/j.powtec.2020.09.075) abstract

Generalized stacking fault energies and Peierls stresses in refractory body-centered cubic metals from machine learning-based interatomic potentials, XW Wang and SZ Xu and WR Jian and XG Li and YQ Su and IJ Beyerlein, COMPUTATIONAL MATERIALS SCIENCE, 192, 110364 (2021). (DOI: 10.1016/j.commatsci.2021.110364) abstract

Interaction of dislocations and shear bands in cutting of an amorphous- crystalline bilayer: An atomistic study, VH Vardanyan and KE Avila and S Kuchemann and HM Urbassek, COMPUTATIONAL MATERIALS SCIENCE, 192, 110379 (2021). (DOI: 10.1016/j.commatsci.2021.110379) abstract

Molecular dynamics simulations of solvent evaporation-induced repolymerization of covalent adaptable networks, YG Sun and H Yang and YF Guo, COMPUTATIONAL MATERIALS SCIENCE, 192, 110412 (2021). (DOI: 10.1016/j.commatsci.2021.110412) abstract

Impact induced metallurgical and mechanical interlocking in metals, CD Reddy and ZQ Zhang and S Msolli and J Guo and N Sridhar, COMPUTATIONAL MATERIALS SCIENCE, 192, 110363 (2021). (DOI: 10.1016/j.commatsci.2021.110363) abstract

Island formation and the heterogeneous nucleation of aluminum, MR O'Masta and EC Clough and JH Martin, COMPUTATIONAL MATERIALS SCIENCE, 192, 110317 (2021). (DOI: 10.1016/j.commatsci.2021.110317) abstract

Self-diffusion of Fe and Pt in L1(0)-Ordered FePt: Molecular Dynamics simulation, SI Konorev and R Kozubski and M Albrecht and IA Vladymyrskyi, COMPUTATIONAL MATERIALS SCIENCE, 192, 110337 (2021). (DOI: 10.1016/j.commatsci.2021.110337) abstract

A theoretical insight into the fracture behavior of the edge-cracked polycrystalline BC3 nanosheets, A Dadrasi and S Fooladpanjeh and A Albooyeh and A Salmankhani and AH Mashhadzadeh and MR Saeb, COMPUTATIONAL MATERIALS SCIENCE, 192, 110345 (2021). (DOI: 10.1016/j.commatsci.2021.110345) abstract

An analogous ellipse equation for describing the coupling relationship of friction and adhesion between a probe tip and graphene, AP Hua and ZH Li and ZY Zhang and HR Wu and N Wei and JH Zhao, MECHANICS OF MATERIALS, 156, 103791 (2021). (DOI: 10.1016/j.mechmat.2021.103791) abstract

Performance and transition mechanism from acidity to basicity of amphoteric oxides (Al2O3 and B2O3) in SiO2-CaO-Al2O3-B2O3 system: A molecular dynamics study, ZS Bi and KJ Li and CH Jiang and JL Zhang and SF Ma and MM Sun and ZM Wang and HT Li, CERAMICS INTERNATIONAL, 47, 12252-12260 (2021). (DOI: 10.1016/j.ceramint.2021.01.074) abstract

An algorithm for estimating kinetic parameters of atomistic rare events using finite-time temperature programmed molecular dynamics trajectories, S Shivpuje and M Kumawat and A Chatterjee, COMPUTER PHYSICS COMMUNICATIONS, 262, 107828 (2021). (DOI: 10.1016/j.cpc.2021.107828) abstract

Atomistic analyses of HCP-FCC transformation and reorientation of Ti in Al-Ti multilayers, SK Maurya and JF Nie and A Alankar, COMPUTATIONAL MATERIALS SCIENCE, 192, 110329 (2021). (DOI: 10.1016/j.commatsci.2021.110329) abstract

Investigation on controlling diamond tool edge and wear by ultrasonic vibration, JS Wang and FZ Fang and XD Zhang and D De Simone, APPLIED ACOUSTICS, 176, 107896 (2021). (DOI: 10.1016/j.apacoust.2020.107896) abstract

Stability and mobility of tungsten clusters on tungsten (110) surface: Ab initio and atomistic simulations, L Yang and D Perez and BD Wirth, SURFACE SCIENCE, 707, 121806 (2021). (DOI: 10.1016/j.susc.2021.121806) abstract

Hydrogen enhanced cracking via dynamic formation of grain boundary inside aluminium crystal, DG Xie and L Wan and ZW Shan, CORROSION SCIENCE, 183, 109307 (2021). (DOI: 10.1016/j.corsci.2021.109307) abstract

The shape memory properties of multi-layer graphene reinforced poly(L -lactide-co-epsilon-caprolactone) by an atomistic investigation, XJ Zhang and QS Yang and JJ Shang and X Liu and JS Leng, SMART MATERIALS AND STRUCTURES, 30, 055005 (2021). (DOI: 10.1088/1361-665X/abeef9) abstract

Atomistic understanding of creep and relaxation mechanisms of Cu64Zr36 metallic glass at different temperatures and stress levels, WP Wu and D Sopu and X Yuan and O Adjaoud and KK Song and J Eckert, JOURNAL OF NON- CRYSTALLINE SOLIDS, 559, 120676 (2021). (DOI: 10.1016/j.jnoncrysol.2021.120676) abstract

Carbon fiber synthesis from pitch: Insights from ReaxFF based molecular dynamics simulations, CY Jian and JJ Adams and JC Grossman and N Ferralis, CARBON, 176, 569-579 (2021). (DOI: 10.1016/j.carbon.2021.01.151) abstract

Effects of coating layers on the thermal transport in carbon nanotubes- based van der Waals heterostructures, PH Ying and J Zhang and Y Du and Z Zhong, CARBON, 176, 446-457 (2021). (DOI: 10.1016/j.carbon.2021.01.146) abstract

Stress based multi-contact model for discrete-element simulations, K Giannis and C Schilde and JH Finke and A Kwade and MA Celigueta and K Taghizadeh and S Luding, GRANULAR MATTER, 23, 17 (2021). (DOI: 10.1007/s10035-020-01060-8) abstract

Plastic Deformation and Strengthening Mechanisms of Nanopolycrystalline Diamond, YB Wang and F Shi and JL Gasc and H Ohfuji and B Wen and T Yu and T Officer and N Nishiyama and T Shinmei and T Irifune, ACS NANO, 15, 8283-8294 (2021). (DOI: 10.1021/acsnano.0c08737) abstract

Atomistic Mechanism Underlying the Si(111)-(7 x 7) Surface Reconstruction Revealed by Artificial Neural-Network Potential, L Hu and B Huang and F Liu, PHYSICAL REVIEW LETTERS, 126, 176101 (2021). (DOI: 10.1103/PhysRevLett.126.176101) abstract

Theoretical and computational methods for accelerated materials discovery, NA Zarkevich, MODERN PHYSICS LETTERS B, 35, 2130003 (2021). (DOI: 10.1142/S0217984921300039) abstract

Formation and internal ordering of periodic microphases in colloidal models with competing interactions, H Serna and AD Pozuelo and EG Noya and WT Gozdz, SOFT MATTER, 17, 4957-4968 (2021). (DOI: 10.1039/d1sm00445j) abstract

Deep learning model to predict fracture mechanisms of graphene, AJ Lew and CH Yu and YC Hsu and MJ Buehler, NPJ 2D MATERIALS AND APPLICATIONS, 5, 48 (2021). (DOI: 10.1038/s41699-021-00228-x) abstract

Extraordinary impact resistance of carbon nanotube film with crosslinks under micro-ballistic impact, KL Xiao and XD Lei and YY Chen and Q An and DM Hu and C Wang and XQ Wu and CG Huang, CARBON, 175, 478-489 (2021). (DOI: 10.1016/j.carbon.2021.01.009) abstract

Interatomic forces breaking carbon-carbon bonds, M Tolladay and F Scarpa and NL Allan, CARBON, 175, 420-428 (2021). (DOI: 10.1016/j.carbon.2020.12.088) abstract

Understanding femtosecond laser internal scribing of diamond by atomic simulation: Phase transition, structure and property, JG Zhao and C Zhang and F Liu and GJ Cheng, CARBON, 175, 352-363 (2021). (DOI: 10.1016/j.carbon.2021.01.111) abstract

Scalable monolayer-functionalized nanointerface for thermal conductivity enhancement in copper/diamond composite, B Xu and SW Hung and SQ Hu and C Shao and RL Guo and J Choi and T Kodama and FR Chen and J Shiomi, CARBON, 175, 299-306 (2021). (DOI: 10.1016/j.carbon.2021.01.018) abstract

Atomistic insights on the pressure-induced multi-layer graphene to diamond-like structure transformation, P Geng and PS Branicio, CARBON, 175, 243-253 (2021). (DOI: 10.1016/j.carbon.2021.01.007) abstract

Formation of one-dimensional quantum crystals of molecular deuterium inside carbon nanotubes, C Cabrillo and R Fernandez-Perea and FJ Bermejo and L Chico and C Mondelli and MA Gonzalez and E Enciso and AM Benito and WK Maser, CARBON, 175, 141-154 (2021). (DOI: 10.1016/j.carbon.2020.12.067) abstract

Atomistic insights into friction and wear mechanisms of graphene oxide, J Zhang and X Gao and Q Xu and TB Ma and YZ Hu and JB Luo, APPLIED SURFACE SCIENCE, 546, 149130 (2021). (DOI: 10.1016/j.apsusc.2021.149130) abstract

Deformation anisotropy of nano-scratching on C-plane of sapphire: A molecular dynamics study and experiment, JM Lin and F Jiang and QL Wen and YQ Wu and J Lu and ZG Tian and NC Wang, APPLIED SURFACE SCIENCE, 546, 149091 (2021). (DOI: 10.1016/j.apsusc.2021.149091) abstract

Zeolitic imidazolate frameworks as capacitive deionization electrodes for water desalination and Cr(VI) adsorption: A molecular simulation study, TZX Hong and M Dahanayaka and B Liu and AWK Law and K Zhou, APPLIED SURFACE SCIENCE, 546, 149080 (2021). (DOI: 10.1016/j.apsusc.2021.149080) abstract

Stabilities and catapults of truncated carbon nanocones, SH Dong and J Liu and ZY Zhang and YH Li and RY Huang and JH Zhao, NANOTECHNOLOGY, 32, 185705 (2021). (DOI: 10.1088/1361-6528/abdf04) abstract

Grain-Size-Governed Shear Failure Mechanism of Polycrystalline Methane Hydrates, HA Sveinsson and FL Ning and PQ Cao and B Fang and A Malthe- Sorenssen, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 10034-10042 (2021). (DOI: 10.1021/acs.jpcc.1c00901) abstract

Melting Point Depression and Phase Identification of Sugar Alcohols Encapsulated in ZIF Nanopores, H Kang and C Dames and JJ Urban, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 10001-10010 (2021). (DOI: 10.1021/acs.jpcc.1c00514) abstract

A First Molecular Dynamics Study for Modeling the Microstructure and Mechanical Behavior of Si Nanopillars during Lithiation, F Shuang and KE Aifantis, ACS APPLIED MATERIALS & INTERFACES, 13, 21310-21319 (2021). (DOI: 10.1021/acsami.1c02977) abstract

Quantification of Mono- and Multivalent Counterion-Mediated Bridging in Polyelectrolyte Brushes, TH Pial and HS Sachar and S Das, MACROMOLECULES, 54, 4154-4163 (2021). (DOI: 10.1021/acs.macromol.1c00328) abstract

Surface Topography Effects on Pool Boiling via Non-equilibrium Molecular Dynamics Simulations, AD Lavino and E Smith and M Magnini and OK Matar, LANGMUIR, 37, 5731-5744 (2021). (DOI: 10.1021/acs.langmuir.1c00779) abstract

Molecular Dynamics Simulation of the Coalescence and Melting Process of Cu and Ag Nanoparticles, H Guo and LF Zhang and Q Zhu and CJ Wang and G Chen and P Zhang, ADVANCES IN CONDENSED MATTER PHYSICS, 2021, 9945723 (2021). (DOI: 10.1155/2021/9945723) abstract

Phonon wave-packet simulations using the quantized definition of energy and a temperature-dependent phonon dispersion relation and phonon density of states, A Behbahanian and NA Roberts, PHYSICAL REVIEW E, 103, 043311 (2021). (DOI: 10.1103/PhysRevE.103.043311) abstract

Water mobility in MoS2 nanopores: effects of the dipole-dipole interaction on the physics of fluid transport, JPK Abal and MC Barbosa, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 12075-12081 (2021). (DOI: 10.1039/d1cp00613d) abstract

Origin of strain hardening in monolithic metallic glasses, X Yuan and D Sopu and J Eckert, PHYSICAL REVIEW B, 103, L140107 (2021). (DOI: 10.1103/PhysRevB.103.L140107) abstract

Colloidal Nanospheres of Amorphous Selenium: Facile Synthesis, Size Control, and Optical Properties, HY Cheng and S Zhou and MH Xie and KD Gilroy and ZH Zhu and YN Xia, CHEMNANOMAT, 7, 620-625 (2021). (DOI: 10.1002/cnma.202100115) abstract

The origin of the lattice thermal conductivity enhancement at the ferroelectric phase transition in GeTe, D Dangic and O Hellman and S Fahy and I Savic, NPJ COMPUTATIONAL MATERIALS, 7, 57 (2021). (DOI: 10.1038/s41524-021-00523-7) abstract

Enhancing the formation of ionic defects to study the ice Ih/XI transition with molecular dynamics simulations, PM Piaggi and R Car, MOLECULAR PHYSICS, 119 (2021). (DOI: 10.1080/00268976.2021.1916634) abstract

A high-throughput screening of metal-organic framework based membranes for biogas upgrading, J Glover and E Besley, FARADAY DISCUSSIONS, 231, 235-257 (2021). (DOI: 10.1039/d1fd00005e) abstract

Investigating 3,4-bis(3-nitrofurazan-4-yl)furoxan detonation with a rapidly tuned density functional tight binding model, RK Lindsey and S Bastea and N Goldman and LE Fried, JOURNAL OF CHEMICAL PHYSICS, 154, 164115 (2021). (DOI: 10.1063/5.0047800) abstract

Free energies of crystals computed using Einstein crystal with fixed center of mass and differing spring constants, V Khanna and J Anwar and D Frenkel and MF Doherty and B Peters, JOURNAL OF CHEMICAL PHYSICS, 154, 164509 (2021). (DOI: 10.1063/5.0044833) abstract

Automated Development of Molten Salt Machine Learning Potentials: Application to LiCl, G Sivaraman and JC Guo and L Ward and N Hoyt and M Williamson and I Foster and C Benmore and N Jackson, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12, 4278-4285 (2021). (DOI: 10.1021/acs.jpclett.1c00901) abstract

Effects of Anisotropy and In-Plane Grain Boundary in Cu/Pd Multilayered Films with Cube-on-Cube and Twinned Interface, X Chen and SY Weng and X Yue and T Fu and XH Peng, NANOSCALE RESEARCH LETTERS, 16, 69 (2021). (DOI: 10.1186/s11671-021-03528-9) abstract

Effect of the initial temperature on the shock response of Cu50Zr50 bulk metallic glass by molecular dynamics simulation, P Wen and B Demaske and DE Spearot and SR Phillpot and G Tao, JOURNAL OF APPLIED PHYSICS, 129, 165103 (2021). (DOI: 10.1063/5.0047133) abstract

Coarse-grained force-field for large scale molecular dynamics simulations of polyacrylamide and polyacrylamide-gels based on quantum mechanics, M Zheng and A Jaramillo-Botero and XH Ju and WA Goddard, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 10909-10918 (2021). (DOI: 10.1039/d0cp05767c) abstract

The atomic structure and dynamics at the CaCO3 vaterite-water interface: A classical molecular dynamics study, A Schuitemaker and P Raiteri and R Demichelis, JOURNAL OF CHEMICAL PHYSICS, 154, 164504 (2021). (DOI: 10.1063/5.0049483) abstract

Effects of interfaces on structure and dynamics of water droplets on a graphene surface: A molecular dynamics study, M Maurya and AK Metya and JK Singh and S Saito, JOURNAL OF CHEMICAL PHYSICS, 154, 164704 (2021). (DOI: 10.1063/5.0046817) abstract

Identification of critical nuclei in the rapid solidification via configuration heredity, Y Li and P Peng and DS Xu and R Yang, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 175701 (2021). (DOI: 10.1088/1361-648X/abe0e1) abstract

Characterization of MIPS in a suspension of repulsive active Brownian particles through dynamical features, J Martin-Roca and R Martinez and LC Alexander and AL Diez and DGAL Aarts and F Alarcon and J Ramirez and C Valeriani, JOURNAL OF CHEMICAL PHYSICS, 154, 164901 (2021). (DOI: 10.1063/5.0040141) abstract

General relations to obtain the time-dependent heat capacity from isothermal simulations, L Klochko and J Baschnagel and JP Wittmer and AN Semenov, JOURNAL OF CHEMICAL PHYSICS, 154, 164501 (2021). (DOI: 10.1063/5.0046697) abstract

Structure of plate-shape nanodiamonds synthesized from chloroadamantane-are they still diamonds?, S Stelmakh and K Skrobas and S Gierlotka and B Palosz, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 175002 (2021). (DOI: 10.1088/1361-648X/abe26a) abstract

Deep-Learning Approach to First-Principles Transport Simulations, M Burkle and U Perera and F Gimbert and H Nakamura and M Kawata and Y Asai, PHYSICAL REVIEW LETTERS, 126, 177701 (2021). (DOI: 10.1103/PhysRevLett.126.177701) abstract

Stack Thermo-Osmotic System for Low-Grade Thermal Energy Conversion, J Li and ZK Zhang and RZ Zhao and B Zhang and YM Liang and R Long and W Liu and ZC Liu, ACS APPLIED MATERIALS & INTERFACES, 13, 21371-21378 (2021). (DOI: 10.1021/acsami.1c03395) abstract

Intensified Energy Storage in High-Voltage Nanohybrid Supercapacitors via the Efficient Coupling between TiNb2O7/Holey-rGO Nanoarchitectures and Ionic Liquid-Based Electrolytes, A Liu and HT Zhang and CX Xing and YL Wang and JW Zhang and XX Zhang and SJ Zhang, ACS APPLIED MATERIALS & INTERFACES, 13, 21349-21361 (2021). (DOI: 10.1021/acsami.1c03266) abstract

Water-in-Salt LiTFSI Aqueous Electrolytes. 1. Liquid Structure from Combined Molecular Dynamics Simulation and Experimental Studies, Y Zhang and NHC Lewis and J Mars and G Wan and NJ Weadock and CJ Takacs and MR Lukatskaya and HG Steinruck and MF Toney and A Tokmakoff and EJ Maginn, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 4501-4513 (2021). (DOI: 10.1021/acs.jpcb.1c02189) abstract

Eshelby untwisting, XD Zhong and HY Zhou and C Li and AG Shtukenberg and MD Ward and B Kahr, CHEMICAL COMMUNICATIONS, 57, 5538-5541 (2021). (DOI: 10.1039/d1cc01431e) abstract

The role of the potential field on occurrence and flow of octane in quartz nanopores, KY Zhan and WJ Fang and ZM Pan and GL Teng and HX Zheng and L Zhao and B Liu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 11507-11514 (2021). (DOI: 10.1039/d1cp00891a) abstract

Interrelation of Elasticity and Thermal Bath in Nanotube Cantilevers, S Tepsic and G Gruber and CB Moller and C Magen and P Belardinelli and ER Hernandez and F Alijani and P Verlot and A Bachtold, PHYSICAL REVIEW LETTERS, 126, 175502 (2021). (DOI: 10.1103/PhysRevLett.126.175502) abstract

Thickness of a three-sided coin: A molecular dynamics study, G Subramanian, PHYSICAL REVIEW E, 103, L041301 (2021). (DOI: 10.1103/PhysRevE.103.L041301) abstract

Hydrogen effects on the mechanical behaviour and deformation mechanisms of inclined twin boundaries, JQ Li and LQ Pei and C Lu and A Godbole and G Michal, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 46, 16127-16140 (2021). (DOI: 10.1016/j.ijhydene.2021.02.020) abstract

Molecular dynamics study of the pore formation in single layer graphene oxide by a thermal reduction process, F Raffone and F Savazzi and G Cicero, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 11831-11836 (2021). (DOI: 10.1039/d1cp00134e) abstract

Influence of size polydispersity on magnetic field tunable structures in magnetic nanofluids containing superparamagnetic nanoparticles, DK Mohapatra and PJ Camp and J Philip, NANOSCALE ADVANCES, 3, 3573-3592 (2021). (DOI: 10.1039/d1na00131k) abstract

Defect dynamics in two-dimensional black phosphorus under argon ion irradiation, S Gupta and P Periasamy and B Narayanan, NANOSCALE, 13, 8575-8590 (2021). (DOI: 10.1039/d1nr00567g) abstract

General Trends in Core-Shell Preferences for Bimetallic Nanoparticles, N Eom and ME Messing and J Johansson and K Deppert, ACS NANO, 15, 8883-8895 (2021). (DOI: 10.1021/acsnano.1c01500) abstract

Interfacial Reactivity and Speciation Emerging from Na-Montmorillonite Interactions with Water and Formic Acid at 200 degrees C: Insights from Reactive Molecular Dynamics Simulations, Infrared Spectroscopy, and X-ray Scattering Measurements, MG Muraleedharan and H Asgar and SH Hahn and N Dasgupta and G Gadikota and ACT van Duin, ACS EARTH AND SPACE CHEMISTRY, 5, 1006-1019 (2021). (DOI: 10.1021/acsearthspacechem.0c00286) abstract

A Bespoke Computational Procedure to Incorporate CO2 as a Renewable Feedstock into Polycarbonates, B Demir, ACS APPLIED POLYMER MATERIALS, 3, 2722-2731 (2021). (DOI: 10.1021/acsapm.1c00265) abstract

Concentrating Vapor Traces with Binary Brushes of Immiscible Polymers, LA Smook and GCR van Eck and S de Beer, ACS APPLIED POLYMER MATERIALS, 3, 2336-2340 (2021). (DOI: 10.1021/acsapm.1c00321) abstract

Repairable Characteristic of Zn4Sb3 and Its Influence on Thermoelectric Performance, JP Lin and YH Hu and LJ Pan and K Xie and LZ Ma and SL Zhang and Z Wang and M Lu and GJ Qiao, ACS APPLIED ENERGY MATERIALS, 4, 5332-5338 (2021). (DOI: 10.1021/acsaem.1c00865) abstract

Nanoconfinement between Graphene Walls Suppresses the Near-Wall Diffusion of the Ionic Liquid BMIMPF6, C Shao and WL Ong and J Shiomi and AJH McGaughey, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 4527-4535 (2021). (DOI: 10.1021/acs.jpcb.1c02562) abstract

Molecular dynamics simulation study on the effect of perfluorosulfonic acid side chains on oxygen permeation in hydrated ionomers of PEMFCs, SH Kwon and H Kang and YJ Sohn and J Lee and S Shim and SG Lee, SCIENTIFIC REPORTS, 11, 8702 (2021). (DOI: 10.1038/s41598-021-87570-8) abstract

Encapsulating aluminum nanoparticles into carbon nanotubes for combustion: a molecular dynamics study, L Song and FQ Zhao and SY Xu and XH Ju, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 11886-11892 (2021). (DOI: 10.1039/d1cp01135a) abstract

High-rate nanofluidic energy absorption in porous zeolitic frameworks, YT Sun and SMJ Rogge and A Lamaire and S Vandenbrande and J Wieme and CR Siviour and V Van Speybroeck and JC Tan, NATURE MATERIALS, 20, 1015-+ (2021). (DOI: 10.1038/s41563-021-00977-6) abstract

Deformation behavior of a model high entropy alloy from atomistic simulations, D Farkas, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 812, 141124 (2021). (DOI: 10.1016/j.msea.2021.141124) abstract

Interactions between butterfly-like prismatic dislocation loop pairs and planar defects in Ni3Al, ZW Zhang and Q Fu and J Wang and R Yang and P Xiao and FJ Ke and CS Lu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 10377-10383 (2021). (DOI: 10.1039/d1cp00741f) abstract

Nano-scale simulation of directional solidification in TWIP stainless steels: A focus on plastic deformation mechanisms, M Bahramyan and RT Mousavian and JG Carton and D Brabazon, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 812, 140999 (2021). (DOI: 10.1016/j.msea.2021.140999) abstract

Tunable Poisson's ratio and tension-compression asymmetry of graphene- copper nanolayered composites, S Zhang and Q Zhang and XY Liu and SN Luo, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 54, 165303 (2021). (DOI: 10.1088/1361-6463/abde6a) abstract

Rotational Dynamics of Water at the Phospholipid Bilayer Depending on the Head Groups Studied by Molecular Dynamics Simulations, Y Higuchi and Y Asano and T Kuwahara and M Hishida, LANGMUIR, 37, 5329-5338 (2021). (DOI: 10.1021/acs.langmuir.1c00417) abstract

Atomistic Insight into the Effects of Depositional Nanoparticle on Nanoscale Liquid Film Evaporation, L Wu and W Shao and Q Cao and Z Cui, LANGMUIR, 37, 5202-5212 (2021). (DOI: 10.1021/acs.langmuir.1c00149) abstract

A reactive molecular dynamics study on the mechanical properties of a recently synthesized amorphous carbon monolayer converted into a nanotube/nanoscroll, ML Pereira and WF da Cunha and DS Galvao and LA Ribeiro, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 9089-9095 (2021). (DOI: 10.1039/d0cp06613c) abstract

Structure factor lineshape model gives approximate nanoscale size of polar aggregates in the ionic liquid N-methyl-N-propylpyrrolidinium bis(trifluoromethylsulfonyl)imide, RA Wheeler and EE Dalbey, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 9061-9064 (2021). (DOI: 10.1039/d0cp04907g) abstract

Computational approaches to dissociative chemisorption on metals: towards chemical accuracy, GJ Kroes, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 8962-9048 (2021). (DOI: 10.1039/d1cp00044f) abstract

Penetration resistance and mechanical properties of graphene oxide/epoxy resin-A molecular dynamics investigation, SX Ren and QS Yang and JJ Shang, POLYMER COMPOSITES, 42, 3644-3653 (2021). (DOI: 10.1002/pc.26085) abstract

Molecular Dynamics Simulation on Cutting Mechanism in the Hybrid Machining Process of Single-Crystal Silicon, CL Liu and WB He and JN Chu and JG Zhang and X Chen and JF Xiao and JF Xu, NANOSCALE RESEARCH LETTERS, 16, 66 (2021). (DOI: 10.1186/s11671-021-03526-x) abstract

Analytical model of the network topology and rigidity of calcium aluminosilicate glasses, K Yang and YS Hu and Z Li and NMA Krishnan and MM Smedskjaer and CG Hoover and JC Mauro and G Sant and M Bauchy, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 3947-3962 (2021). (DOI: 10.1111/jace.17781) abstract

How real are liquid groundstates? Ultra-fast crystal growth and the susceptibility of energy minima in liquids, G Sun and P Harrowell, JOURNAL OF CHEMICAL PHYSICS, 154, 154503 (2021). (DOI: 10.1063/5.0049009) abstract

Tuning the permeability of regular polymeric networks by the cross-link ratio, S Milster and WK Kim and M Kanduc and J Dzubiella, JOURNAL OF CHEMICAL PHYSICS, 154, 154902 (2021). (DOI: 10.1063/5.0045675) abstract

Dynamical properties of different models of elastic polymer rings: Confirming the link between deformation and fragility, N Gnan and F Camerin and G Del Monte and A Ninarello and E Zaccarelli, JOURNAL OF CHEMICAL PHYSICS, 154, 154901 (2021). (DOI: 10.1063/5.0041264) abstract

Interatomic potential for predicting the thermal conductivity of zirconium trisulfide monolayers with molecular dynamics, F Saiz and Y Karaaslan and R Rurali and C Sevik, JOURNAL OF APPLIED PHYSICS, 129, 155105 (2021). (DOI: 10.1063/5.0046823) abstract

Solid solution hardening in CrMnFeCoNi-based high entropy alloy systems studied by a combinatorial approach, T Keil and D Utt and E Bruder and A Stukowski and K Albe and K Durst, JOURNAL OF MATERIALS RESEARCH, 36, 2558-2570 (2021). (DOI: 10.1557/s43578-021-00205-6) abstract

A hybrid topological and shape-matching approach for structure analysis, A Goswami and JK Singh, JOURNAL OF CHEMICAL PHYSICS, 154, 154502 (2021). (DOI: 10.1063/5.0046419) abstract

Study on displacement cascade and tensile simulation by molecular dynamics: Formation and properties of point defects, PD Lin and JF Nie and MD Liu, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 35, 2150140 (2021). (DOI: 10.1142/S021797922150140X) abstract

The role of shear deformation in pure tungsten: Mechanical properties and micro-mechanism, P Li and JJ Shu and LS Wang and M Meng and KM Xue, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 35, 2150142 (2021). (DOI: 10.1142/S0217979221501423) abstract

Atomistic Insights into the Effects of Doping and Vacancy Clustering on Li-Ion Conduction in the Li3OCl Antiperovskite Solid Electrolyte, MJ Clarke and JA Dawson and TJ Mays and MS Islam, ACS APPLIED ENERGY MATERIALS, 4, 5094-5100 (2021). (DOI: 10.1021/acsaem.1c00656) abstract

A Data-Driven Hydrophobicity Scale for Predicting Liquid-Liquid Phase Separation of Proteins, T Dannenhoffer-Lafage and RB Best, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 4046-4056 (2021). (DOI: 10.1021/acs.jpcb.0c11479) abstract

Reduced phase stability and faster formation/dissociation kinetics in confined methane hydrate, DL Jin and B Coasne, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2024025118 (2021). (DOI: 10.1073/pnas.2024025118) abstract

The role of annealing in determining the yielding behavior of glasses under cyclic shear deformation, H Bhaumik and G Foffi and S Sastry, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2100227118 (2021). (DOI: 10.1073/pnas.2100227118) abstract

Observation of electric-dipole transitions in the laser-cooling candidate Th- and its application for cooling antiprotons, RL Tang and R Si and ZJ Fei and XX Fu and YZ Lu and T Brage and HT Liu and CY Chen and CG Ning, PHYSICAL REVIEW A, 103, 042817 (2021). (DOI: 10.1103/PhysRevA.103.042817) abstract

Slow surface diffusion on Cu substrates in Li metal batteries, IT Roe and SK Schnell, JOURNAL OF MATERIALS CHEMISTRY A, 9, 11042-11048 (2021). (DOI: 10.1039/d1ta02300d) abstract

Influence of Nanoparticles on the Evaporation of a Nanodroplet from Solid Substrates: An Experimental and Molecular Dynamics Investigation, VA Kumar and V Sajith and SP Sathian, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 615, 126227 (2021). (DOI: 10.1016/j.colsurfa.2021.126227) abstract

Pressure effect on diffusion of carbon at the 85.91 degrees < 100 > symmetric tilt grain boundary of alpha-iron, MM Rahman and F El- Mellouhi and O Bouhali and CS Becquart and N Mousseau, PHYSICAL REVIEW MATERIALS, 5, 043605 (2021). (DOI: 10.1103/PhysRevMaterials.5.043605) abstract

Exploring Energy Landscapes of Intrinsically Disordered Proteins: Insights into Functional Mechanisms, AB Oliveira and XC Lin and P Kulkarni and JN Onuchic and S Roy and VBP Leite, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 3178-3187 (2021). (DOI: 10.1021/acs.jctc.1c00027) abstract

Criticality in sheared, disordered solids. I. Rate effects in stress and diffusion, JT Clemmer and KM Salerno and MO Robbins, PHYSICAL REVIEW E, 103, 042605 (2021). (DOI: 10.1103/PhysRevE.103.042605) abstract

Criticality in sheared, disordered solids. II. Correlations in avalanche dynamics, JT Clemmer and KM Salerno and MO Robbins, PHYSICAL REVIEW E, 103, 042606 (2021). (DOI: 10.1103/PhysRevE.103.042606) abstract

Self-Assembly of a Linear Alkylamine Bilayer around a Cu Nanocrystal: Molecular Dynamics, TY Yan and KA Fichthorn, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 4178-4186 (2021). (DOI: 10.1021/acs.jpcb.1c02043) abstract

Force Fields for Molecular Modeling of Sarin and its Simulants: DMMP and DIMP, A Emelianova and EA Basharova and AL Kolesnikov and EV Arribas and EV Ivanova and GY Gor, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 4086-4098 (2021). (DOI: 10.1021/acs.jpcb.0c10505) abstract

Bias free multiobjective active learning for materials design and discovery, KM Jablonka and GM Jothiappan and SF Wang and B Smit and B Yoo, NATURE COMMUNICATIONS, 12, 2312 (2021). (DOI: 10.1038/s41467-021-22437-0) abstract

The effect of heating rate on the sintering of aluminum nanospheres, J Jiang and PW Chen and JL Qiu and WF Sun and SA Chizhik and AA Makhaniok and GB Melnikova and TA Kuznetsova, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 11684-11697 (2021). (DOI: 10.1039/d0cp06669a) abstract

Investigation of Grain Boundary Influence on the Thermodynamic Phase Stability of Nanocrystalline Iron by Using the Molecular Dynamics Simulation Method, J Alizadeh and A Salati and MRE Fordoei and M Panjepour, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 30, 4681-4690 (2021). (DOI: 10.1007/s11665-021-05743-y) abstract

GPU-accelerated molecular dynamics: State-of-art software performance and porting from Nvidia CUDA to AMD HIP, N Kondratyuk and V Nikolskiy and D Pavlov and V Stegailov, INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS, 35, 312-324 (2021). (DOI: 10.1177/10943420211008288) abstract

Formation and topological structure of three-dimensional disordered graphene networks, YC Wang and YB Zhu and HA Wu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 10290-10302 (2021). (DOI: 10.1039/d1cp00617g) abstract

Crystallographic orientation dependent of blisters formation on tungsten surface exposed to helium ions, MX Zhang and JT Zhao and X Meng and ZH Chen and Q Wang and XC Guan and TS Wang, JOURNAL OF NUCLEAR SCIENCE AND TECHNOLOGY, 58, 1071-1078 (2021). (DOI: 10.1080/00223131.2021.1911872) abstract

Molecular dynamics study the structure, bonding, dynamic and mechanical properties of calcium silicate hydrate with ultra-confined water: Effects of nanopore size, J Sun and W Zhang and JG Zhang and DS Hou, CONSTRUCTION AND BUILDING MATERIALS, 280, 122477 (2021). (DOI: 10.1016/j.conbuildmat.2021.122477) abstract

Role of High-Index Facet Cu(711) Surface in Controlling the C2 Selectivity for CO2 Reduction Reaction-A DFT Study, CC Chang and MS Ku, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 10919-10925 (2021). (DOI: 10.1021/acs.jpcc.1c00297) abstract

Understanding and Characterizing the Drug Sorption to PVC and PE Materials, M Sahnoune and N Tokhadze and J Devemy and A Dequidt and F Goujon and P Chennell and V Sautou and P Malfreyt, ACS APPLIED MATERIALS & INTERFACES, 13, 18594-18603 (2021). (DOI: 10.1021/acsami.1c03284) abstract

Self-Assembly of MoS2 Monolayer Sheets by Desulfurization, PQ Cao and JY Wu, LANGMUIR, 37, 4971-4983 (2021). (DOI: 10.1021/acs.langmuir.1c00369) abstract

Paramagnetic Intrinsic Point Defects in Alkali Phosphate Glasses: Unraveling the P-3 Center Origin and Local Environment Effects, L Giacomazzi and NS Shcheblanov and L Martin-Samos and ME Povarnitsyn and S Kohara and M Valant and N Richard and N Ollier, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 8741-8751 (2021). (DOI: 10.1021/acs.jpcc.0c11281) abstract

Adsorption space for microporous polymers with diverse adsorbate species, DM Anstine and D Tang and DS Sholl and CM Colina, NPJ COMPUTATIONAL MATERIALS, 7, 53 (2021). (DOI: 10.1038/s41524-021-00522-8) abstract

Superlubricity under ultrahigh contact pressure enabled by partially oxidized black phosphorus nanosheets, XY Ren and X Yang and GX Xie and F He and R Wang and CH Zhang and D Guo and JB Luo, NPJ 2D MATERIALS AND APPLICATIONS, 5, 44 (2021). (DOI: 10.1038/s41699-021-00225-0) abstract

Anisotropic crack propagation and self-healing mechanism of freestanding black phosphorus nanosheets, TX Bui and TH Fang and CI Lee, NANOTECHNOLOGY, 32, 165704 (2021). (DOI: 10.1088/1361-6528/abd9f0) abstract

Structural Transformation from Low-Coordinated Oxides to High- Coordinated Oxides during the Oxidation of Cu Nanoparticles, YJ Ma and XF Zhang and PR Zheng and EL Ni and YF Wang and YY Jiang and H Li, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 8759-8766 (2021). (DOI: 10.1021/acs.jpcc.1c00157) abstract

The effect of asperity geometry on the wear behaviour in sliding of an elliptical asperity, T Mishra and M de Rooij and DJ Schipper, WEAR, 470, 203615 (2021). (DOI: 10.1016/j.wear.2021.203615) abstract

A theoretical study for isopiestic equilibrium mixtures of ionic liquid 1+ionic liquid 2+water systems, S Shokri and R Sadeghi and S Ebrahimi, JOURNAL OF MOLECULAR LIQUIDS, 328, 115280 (2021). (DOI: 10.1016/j.molliq.2021.115280) abstract

The atomic interactions between Histone and 3LPT protein using an equilibrium molecular dynamics simulation, M Ibrahim and T Saeed and M Hekmatifar and R Sabetvand and YM Chu and D Toghraie and TG Iran, JOURNAL OF MOLECULAR LIQUIDS, 328, 115397 (2021). (DOI: 10.1016/j.molliq.2021.115397) abstract

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Manipulation of solute partitioning mechanisms for nanocrystalline stability, XY Zhou and A Gupta and GJ Tucker and GB Thompson, ACTA MATERIALIA, 208, 116662 (2021). (DOI: 10.1016/j.actamat.2021.116662) abstract

Design ductile and work-hardenable composites with all brittle constituents, YM Zhang and HJ Zhao and BH Deng and S Basu and LP Huang and YF Shi, ACTA MATERIALIA, 208, 116770 (2021). (DOI: 10.1016/j.actamat.2021.116770) abstract

Three-dimensional atomic scale characterization of 11(2)over-bar2 twin boundaries in titanium, SJ Wang and K Dang and RJ McCabe and L Capolungo and CN Tome, ACTA MATERIALIA, 208, 116707 (2021). (DOI: 10.1016/j.actamat.2021.116707) abstract

A Multiscale Adhesion Model for Deposition Prediction in Laser Enhanced Nanoparticle Deposition Process, JH Song and SH Ahn and Y Wang, ACTA MATERIALIA, 208, 116740 (2021). (DOI: 10.1016/j.actamat.2021.116740) abstract

Strain-sensitive topological evolution of twin interfaces, ASK Mohammed and H Sehitoglu, ACTA MATERIALIA, 208, 116716 (2021). (DOI: 10.1016/j.actamat.2021.116716) abstract

Subsurface structural change of silica upon nanoscale physical contact: Chemical plasticity beyond topographic elasticity, HT He and Z Chen and YT Lin and SH Hahn and JX Yu and ACT van Duin and TD Gokus and SV Rotkin and SH Kim, ACTA MATERIALIA, 208, 116694 (2021). (DOI: 10.1016/j.actamat.2021.116694) abstract

The effects of stress, temperature and facet structure on growth of 10(1)over-bar2 twins in Mg: A molecular dynamics and phase field study, MY Gong and J Graham and V Taupin and L Capolungo, ACTA MATERIALIA, 208, 116603 (2021). (DOI: 10.1016/j.actamat.2020.116603) abstract

Toward revealing full atomic picture of nanoindentation deformation mechanisms in Li2O-2SiO(2) glass-ceramics, BH Deng and J Luo and JT Harris and CM Smith and TM Wilkinson, ACTA MATERIALIA, 208, 116715 (2021). (DOI: 10.1016/j.actamat.2021.116715) abstract

Orientation-dependent plastic deformation mechanisms and competition with stress-induced phase transformation in microscale NiTi, WS Choi and EL Pang and WS Ko and H Jun and HJ Bong and C Kirchlechner and D Raabe and PP Choi, ACTA MATERIALIA, 208, 116731 (2021). (DOI: 10.1016/j.actamat.2021.116731) abstract

Comprehensive study of vacancy frank loop unfaulting: atomistic simulations and predictive model, C Chen and J Zhang and J Song, ACTA MATERIALIA, 208, 116745 (2021). (DOI: 10.1016/j.actamat.2021.116745) abstract

Molecular dynamics modeling of mechanical and tribological properties of additively manufactured AlCoCrFe high entropy alloy coating on aluminum substrate, XH Yang and J Zhang and S Sagar and T Dube and BG Kim and YG Jung and DD Koo and A Jones and J Zhang, MATERIALS CHEMISTRY AND PHYSICS, 263, 124341 (2021). (DOI: 10.1016/j.matchemphys.2021.124341) abstract

Interfacial modeling of flattened CNT composites with cyanate ester and PEEK polymers, WA Pisani and MS Radue and SU Patil and GM Odegard, COMPOSITES PART B-ENGINEERING, 211, 108672 (2021). (DOI: 10.1016/j.compositesb.2021.108672) abstract

Microscopic dynamics of the evacuation phenomena in the context of the Social Force Model, FE Cornes and GA Frank and CO Dorso, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 568, 125744 (2021). (DOI: 10.1016/j.physa.2021.125744) abstract

Interfacial bonding of CuZr metallic glass via oxide: A molecular dynamics study, M Zhang and HJ Cai and JC Zhang and QM Li and Y Wang and T Huang and JC Liu and XY Wang, CORROSION SCIENCE, 182, 109275 (2021). (DOI: 10.1016/j.corsci.2021.109275) abstract

Large-scale generation and characterization of amorphous boron nitride and its mechanical properties in atomistic simulations, Y Liu and YC Pan and DQ Yin and SF Song and LY Lin and XL Qi and MX Zhang and JY Yao, JOURNAL OF NON-CRYSTALLINE SOLIDS, 558, 120664 (2021). (DOI: 10.1016/j.jnoncrysol.2021.120664) abstract

Enhanced mechanical properties of double-walled carbon nanotubes reinforced silica aerogels: An all-atom simulation study, SP Patil, SCRIPTA MATERIALIA, 196, 113757 (2021). (DOI: 10.1016/j.scriptamat.2021.113757) abstract

Patterned nickel interlayers for enhanced silver wetting, spreading and adhesion on ceramic substrates, GZ Hu and Q Zhou and A Bhatlawande and J Park and R Termuhlen and YX Ma and TR Bieler and HC Yu and Y Qi and T Hogan and JD Nicholas, SCRIPTA MATERIALIA, 196, 113767 (2021). (DOI: 10.1016/j.scriptamat.2021.113767) abstract

Atomistic insights into resistance to oxidation of Si (111) grafted different organic chains, SD Yuan and H Zhang and SL Yuan, COMPUTATIONAL MATERIALS SCIENCE, 191, 110336 (2021). (DOI: 10.1016/j.commatsci.2021.110336) abstract

A molecular dynamics study on the buckling behavior of x-graphyne based single- and multi-walled nanotubes, S Ajori and SH Boroushak and R Hassani and R Ansari, COMPUTATIONAL MATERIALS SCIENCE, 191, 110333 (2021). (DOI: 10.1016/j.commatsci.2021.110333) abstract

On the desalination performance of multi-layer graphene membranes; A molecular dynamics study, MA Abdol and S Sadeghzadeh and M Jalaly and MM Khatibi, COMPUTATIONAL MATERIALS SCIENCE, 191, 110335 (2021). (DOI: 10.1016/j.commatsci.2021.110335) abstract

Determination of CH4, C2H6 and CO2 adsorption in shale kerogens coupling sorption-induced swelling, XR Yu and J Li and ZX Chen and KL Wu and LY Zhang and S Yang and G Hui and M Yang, CHEMICAL ENGINEERING JOURNAL, 410, 127690 (2021). (DOI: 10.1016/j.cej.2020.127690) abstract

Significantly improved interfacial shear strength in graphene/copper nanocomposite via wrinkles and functionalization: A molecular dynamics study, SY Zhao and YY Zhang and J Yang and S Kitipornchai, CARBON, 174, 335-344 (2021). (DOI: 10.1016/j.carbon.2020.12.026) abstract

Effect of interfacial bonding on dislocation strengthening in graphene nanosheet reinforced iron composite: A molecular dynamics study, L Wang and JF Jin and PJ Yang and SJ Li and SA Tang and YP Zong and Q Peng, COMPUTATIONAL MATERIALS SCIENCE, 191, 110309 (2021). (DOI: 10.1016/j.commatsci.2021.110309) abstract

The effect of dimensional parameters of multi-asperity surfaces on friction at the nanoscale, RR Santhapuram and C Phelan and M Zou and AK Nair, COMPUTATIONAL MATERIALS SCIENCE, 191, 110276 (2021). (DOI: 10.1016/j.commatsci.2021.110276) abstract

Engineered defects to modulate the phonon thermal conductivity of Silicene: A nonequilibrium molecular dynamics study, MH Rahman and EH Chowdhury and MRB Shahadat and MM Islam, COMPUTATIONAL MATERIALS SCIENCE, 191, 110338 (2021). (DOI: 10.1016/j.commatsci.2021.110338) abstract

Identifying key parameters for predicting materials with low defect generation efficiency by machine learning, DY Ni and W Wu and YG Guo and S Gong and Q Wang, COMPUTATIONAL MATERIALS SCIENCE, 191, 110306 (2021). (DOI: 10.1016/j.commatsci.2021.110306) abstract

On the yielding and densification of nanoporous Au nanopillars in molecular dynamics simulations, S Mathesan and D Mordehai, COMPUTATIONAL MATERIALS SCIENCE, 191, 110307 (2021). (DOI: 10.1016/j.commatsci.2021.110307) abstract

A molecular dynamics analysis of the effect of surface passivation on the adhesion, deformation behavior and structure stability of amorphous carbon ultrathin films, SX Wang and K Komvopoulos, MATERIALS LETTERS, 289, 129435 (2021). (DOI: 10.1016/j.matlet.2021.129435) abstract

Evolution of high-pressure metastable phase Si-XIII during silicon nanoindentation: A molecular dynamics study, L Zhang and JW Yan, COMPUTATIONAL MATERIALS SCIENCE, 191, 110344 (2021). (DOI: 10.1016/j.commatsci.2021.110344) abstract

Understanding the mechanical and viscoelastic properties of graphene reinforced polycarbonate nanocomposites using coarse-grained molecular dynamics simulations, J Yang and D Custer and CC Chiang and ZX Meng and XH Yao, COMPUTATIONAL MATERIALS SCIENCE, 191, 110339 (2021). (DOI: 10.1016/j.commatsci.2021.110339) abstract

Polymer interfaces with carbon nanostructures: First principles density functional theory and molecular dynamics study of polyetheretherketone adsorption on graphene and nanotubes, G Toraman and E Sert and H Gulasik and D Toffoli and H Ustunel and E Gurses, COMPUTATIONAL MATERIALS SCIENCE, 191, 110320 (2021). (DOI: 10.1016/j.commatsci.2021.110320) abstract

Small uranium and oxygen interstitial clusters in UO2: An empirical potential study, XY Liu and DA Andersson, JOURNAL OF NUCLEAR MATERIALS, 547, 152783 (2021). (DOI: 10.1016/j.jnucmat.2021.152783) abstract

Molecular dynamics study on the origin of fuzz structure on tungsten surface, JL Wang and DP Liu and ZC Guo and BL He and WQ Dang, JOURNAL OF NUCLEAR MATERIALS, 547, 152835 (2021). (DOI: 10.1016/j.jnucmat.2021.152835) abstract

The interaction of proton irradiation with Zr textured microstructure, A Adrych-Brunning and CP Race, JOURNAL OF NUCLEAR MATERIALS, 547, 152808 (2021). (DOI: 10.1016/j.jnucmat.2021.152808) abstract

Thermodynamic driving force in the formation of hexagonal-diamond Si and Ge nanowires, E Scalise and A Sarikov and L Barbisan and A Marzegalli and DB Migas and F Montalenti and L Miglio, APPLIED SURFACE SCIENCE, 545, 148948 (2021). (DOI: 10.1016/j.apsusc.2021.148948) abstract

High shock resistance and self-healing ability of graphene/nanotwinned Cu nanolayered composites, C Zhang and A Godbole and G Michal and C Lu, JOURNAL OF ALLOYS AND COMPOUNDS, 860, 158435 (2021). (DOI: 10.1016/j.jallcom.2020.158435) abstract

Experimentally Driven Automated Machine-Learned Interatomic Potential for a Refractory Oxide, G Sivaraman and L Gallington and AN Krishnamoorthy and M Stan and G Csanyi and A Vazquez-Mayagoitia and CJ Benmore, PHYSICAL REVIEW LETTERS, 126, 156002 (2021). (DOI: 10.1103/PhysRevLett.126.156002) abstract

Air mediates the impact of a compliant hemisphere on a rigid smooth surface, SQ Zheng and S Dillavou and JM Kolinski, SOFT MATTER, 17, 3813-3819 (2021). (DOI: 10.1039/d0sm02163f) abstract

Phase mechanics of colloidal gels: osmotic pressure drives non- equilibrium phase separation, LC Johnson and RN Zia, SOFT MATTER, 17, 3784-3797 (2021). (DOI: 10.1039/d0sm02180f) abstract

Effect of Chain Polydispersity on the Elasticity of Disordered Polymer Networks, V Sorichetti and A Ninarello and JM Ruiz-Franco and V Hugouvieux and W Kob and E Zaccarelli and L Rovigatti, MACROMOLECULES, 54, 3769-3779 (2021). (DOI: 10.1021/acs.macromol.1c00176) abstract

Implicit Side-Chain Model and Experimental Characterization of Bottlebrush Block Copolymer Solution Assembly, TY Pan and BB Patel and DJ Walsh and S Dutta and D Guironnet and Y Diao and CE Sing, MACROMOLECULES, 54, 3620-3633 (2021). (DOI: 10.1021/acs.macromol.1c00336) abstract

Spatial segregation of mixed-sized counterions in dendritic polyelectrolytes, JS Klos and J Paturej, SCIENTIFIC REPORTS, 11, 8108 (2021). (DOI: 10.1038/s41598-021-87448-9) abstract

The virtual physiological human gets nerves! How to account for the action of the nervous system in multiphysics simulations of human organs, A Alexiadis and MJH Simmons and K Stamatopoulos and HK Batchelor and I Moulitsas, JOURNAL OF THE ROYAL SOCIETY INTERFACE, 18, 20201024 (2021). (DOI: 10.1098/rsif.2020.1024) abstract

Multilevel summation for periodic electrostatics using B-splines, H Kaya and DJ Hardy and RD Skeel, JOURNAL OF CHEMICAL PHYSICS, 154, 144105 (2021). (DOI: 10.1063/5.0040925) abstract

Continuous gas-phase synthesis of core-shell nanoparticles via surface segregation, M Snellman and N Eom and M Ek and ME Messing and K Deppert, NANOSCALE ADVANCES, 3, 3041-3052 (2021). (DOI: 10.1039/d0na01061h) abstract

Thermodynamic, transport, and structural properties of hydrophobic deep eutectic solvents composed of tetraalkylammonium chloride and decanoic acid, HS Salehi and AT Celebi and TJH Vlugt and OA Moultos, JOURNAL OF CHEMICAL PHYSICS, 154, 144502 (2021). (DOI: 10.1063/5.0047369) abstract

Granular flow on a rotating and gravitating elliptical body, K Gaurav and D Banik and I Sharma and P Dutt, JOURNAL OF FLUID MECHANICS, 916, A40 (2021). (DOI: 10.1017/jfm.2021.248) abstract

Inclination-governed deformation of dislocation-type grain boundaries, Q Zhu and QS Huang and HF Zhou and JW Wang, JOURNAL OF MATERIALS RESEARCH, 36, 1306-1315 (2021). (DOI: 10.1557/s43578-021-00191-9) abstract

A systematic approach to generating accurate neural network potentials: the case of carbon, Y Shaidu and E Kucukbenli and R Lot and F Pellegrini and E Kaxiras and S de Gironcoli, NPJ COMPUTATIONAL MATERIALS, 7, 52 (2021). (DOI: 10.1038/s41524-021-00508-6) abstract

Cation folding and the thermal stability limit of the ionic liquid BMIM+BF4- under total vacuum, JA Arroyo-Valdez and G Viramontes- Gamboa and R Guerra-Gonzalez and M Ramos-Estrada and E Lima and JL Rivera, RSC ADVANCES, 11, 12951-12960 (2021). (DOI: 10.1039/d1ra00741f) abstract

Investigating size effects in graphene-BN hybrid monolayers: a combined density functional theory-molecular dynamics study, IS Oliveira and JS Lima and A Freitas and CG Bezerra and S Azevedo and LD Machado, RSC ADVANCES, 11, 12595-12606 (2021). (DOI: 10.1039/d1ra00316j) abstract

Excitations of atomic vibrations in amorphous solids, L Wan, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 155401 (2021). (DOI: 10.1088/1361-648X/abdd61) abstract

Kerogen Swelling in Light Hydrocarbon Gases and Liquids and Validity of Schroeder's Paradox, Z Li and J Yao and A Firoozabadi, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 8137-8147 (2021). (DOI: 10.1021/acs.jpcc.0c10362) abstract

Timely and atomic-resolved high-temperature mechanical investigation of ductile fracture and atomistic mechanisms of tungsten, JF Zhang and YR Li and XC Li and YD Zhai and Q Zhang and DF Ma and SC Mao and QS Deng and ZP Li and XQ Li and XD Wang and YN Liu and Z Zhang and XD Han, NATURE COMMUNICATIONS, 12, 2218 (2021). (DOI: 10.1038/s41467-021-22447-y) abstract

Surface free energy of diamond nanocrystals - a molecular dynamics study of its size dependence, K Skrobas and K Stefanska-Skrobas and S Stelmakh and S Gierlotka and B Palosz, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 11075-11081 (2021). (DOI: 10.1039/d1cp00282a) abstract

Tunable lattice distortion in MgCoNiCuZnO5 entropy-stabilized oxide, J Kaufman and K Esfarjani, JOURNAL OF MATERIALS RESEARCH, 36, 1615-1623 (2021). (DOI: 10.1557/s43578-021-00198-2) abstract

Comparative first principles-based molecular dynamics study of catalytic mechanism and reaction energetics of water oxidation reaction on 2D-surface, A Priyadarsini and BS Mallik, JOURNAL OF COMPUTATIONAL CHEMISTRY, 42, 1138-1149 (2021). (DOI: 10.1002/jcc.26528) abstract

Deformation and ductile fracture of nanocrystalline gold ultrathin nanoribbon: Width effect, JL Liu and XF Fan and YF Shi and DJ Singh and WT Zheng, FATIGUE & FRACTURE OF ENGINEERING MATERIALS & STRUCTURES, 44, 1850-1861 (2021). (DOI: 10.1111/ffe.13469) abstract

Modulation of Interfacial Thermal Transport between Fumed Silica Nanoparticles by Surface Chemical Functionalization for Advanced Thermal Insulation, T Kodama and N Shinohara and SW Hung and B Xu and M Obori and D Suh and J Shiomi, ACS APPLIED MATERIALS & INTERFACES, 13, 17404-17411 (2021). (DOI: 10.1021/acsami.0c11066) abstract

Microscopic Mechanism of the Large Electrocaloric Effect in Vinylidene Difluoride-Based, VI Sultanov and VV Atrazhev and DV Dmitriev and NS Erikhman and DU Furrer and SF Burlatsky, MACROMOLECULES, 54, 3744-3754 (2021). (DOI: 10.1021/acs.macromol.0c02465) abstract

Molecular Packing in the Active Layers of Organic Solar Cells Based on Non-Fullerene Acceptors: Impact of Isomerization on Charge Transport, Exciton Dissociation, and Nonradiative Recombination, G Kupgan and XK Chen and JL Bredas, ACS APPLIED ENERGY MATERIALS, 4, 4002-4011 (2021). (DOI: 10.1021/acsaem.1c00375) abstract

Hypersonic impact properties of pristine and hybrid single and multi- layer C3N and BC3 nanosheets, F Molaei and KE Eshkalak and S Sadeghzadeh and H Siavoshi, SCIENTIFIC REPORTS, 11, 7972 (2021). (DOI: 10.1038/s41598-021-86537-z) abstract

A Transferable Force Field for Predicting Adsorption and Diffusion of Hydrocarbons and Small Molecules in Silica Zeolites with Coupled-Cluster Accuracy, JM Findley and SE Boulfelfel and HJ Fang and G Muraro and PI Ravikovitch and DS Sholl, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 8418-8429 (2021). (DOI: 10.1021/acs.jpcc.1c00943) abstract

Deformation mechanisms of Inconel-718 at the nanoscale by molecular dynamics, A Faiyad and MAM Munshi and MM Islam and S Saha, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 10650-10661 (2021). (DOI: 10.1039/d0cp06614a) abstract

Mechanical properties of chitin polymorphs: A computational study, AR Wei and JM Fu and FL Guo, JOURNAL OF MATERIALS SCIENCE, 56, 12048-12058 (2021). (DOI: 10.1007/s10853-021-06086-8) abstract

Role of solvation site segmental dynamics on ion transport in ethylene- oxide based side-chain polymer electrolytes, P Bennington and CT Deng and D Sharon and MA Webb and JJ de Pablo and PF Nealey and SN Patel, JOURNAL OF MATERIALS CHEMISTRY A, 9, 9937-9951 (2021). (DOI: 10.1039/d1ta00899d) abstract

Using irradiation-induced defects as pinning sites to minimize self- alignment in twisted bilayer graphene, D Chen and L Shao, APPLIED PHYSICS LETTERS, 118, 151602 (2021). (DOI: 10.1063/5.0039703) abstract

Reactive molecular dynamic investigation of the oxidative aging impact on asphalt, Y Yang and YX Wang and J Cao and ZG Xu and YL Li and YH Liu, CONSTRUCTION AND BUILDING MATERIALS, 279, 121298 (2021). (DOI: 10.1016/j.conbuildmat.2020.121298) abstract

Not only in silico drug discovery: Molecular modeling towards in silico drug delivery formulations, T Casalini, JOURNAL OF CONTROLLED RELEASE, 332, 390-417 (2021). (DOI: 10.1016/j.jconrel.2021.03.005) abstract

Relationship of structure and mechanical property of silica with enhanced sampling and machine learning, YP Deng and T Du and H Li, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 3910-3920 (2021). (DOI: 10.1111/jace.17779) abstract

Hydrous Proton Transfer through Graphene Interlayer: An Extraordinary Mechanism under Magnifier, M Zakertabrizi and E Hosseini and AH Korayem and A Razmjou, ADVANCED MATERIALS TECHNOLOGIES, 6, 2001049 (2021). (DOI: 10.1002/admt.202001049) abstract

Comparing the effects of polymer binders on Li+ transport near the liquid electrolyte/LiFePO4 interfaces: A molecular dynamics simulation study, HS Liu and KY Chen and CE Fang and CC Chiu, ELECTROCHIMICA ACTA, 375, 137915 (2021). (DOI: 10.1016/j.electacta.2021.137915) abstract

Tailoring Surface Self-Organization for Nanoscale Polygonal Morphology on Germanium, B Kamaliya and V Garg and ACY Liu and Y Chen and M Aslam and J Fu and RG Mote, ADVANCED MATERIALS, 33, 2008668 (2021). (DOI: 10.1002/adma.202008668) abstract

Understanding the Solution-Phase Growth of Cu and Ag Nanowires and Nanocubes from First Principles, KA Fichthorn and ZH Chen and ZF Chen and RM Rioux and MJ Kim and BJ Wiley, LANGMUIR, 37, 4419-4431 (2021). (DOI: 10.1021/acs.langmuir.1c00384) abstract

Phase Equilibrium of Water with Hexagonal and Cubic Ice Using the SCAN Functional, PM Piaggi and AZ Panagiotopoulos and PG Debenedetti and R Car, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 3065-3077 (2021). (DOI: 10.1021/acs.jctc.1c00041) abstract

Sluggish diffusion in random equimolar FCC alloys, MS Daw and M Chandross, PHYSICAL REVIEW MATERIALS, 5, 043603 (2021). (DOI: 10.1103/PhysRevMaterials.5.043603) abstract

Atomistic Insights into H2O2 Direct Synthesis of Ni-Pt Nanoparticle Catalysts under Water Solvents by Reactive Molecular Dynamics Simulations, MJ Banisalman and HW Lee and H Koh and SS Han, ACS APPLIED MATERIALS & INTERFACES, 13, 17577-17585 (2021). (DOI: 10.1021/acsami.1c01947) abstract

Modeling the Structure and Dynamics of Lithium Borosilicate Glasses with Ab Initio Molecular Dynamics Simulations, T Ohkubo and S Urata and Y Imamura and T Taniguchi and N Ishioka and M Tanida and E Tsuchida and L Deng and JC Du, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 8080-8089 (2021). (DOI: 10.1021/acs.jpcc.1c00309) abstract

Segmental Lennard-Jones interactions for semi-flexible polymer networks, C Floyd and A Chandresekaran and HR Ni and Q Ni and GA Papoian, MOLECULAR PHYSICS, 119, e1910358 (2021). (DOI: 10.1080/00268976.2021.1910358) abstract

Finite-temperature materials modeling from the quantum nuclei to the hot electron regime, N Lopanitsyna and C Ben Mahmoud and M Ceriotti, PHYSICAL REVIEW MATERIALS, 5, 043802 (2021). (DOI: 10.1103/PhysRevMaterials.5.043802) abstract

Ion-exchange mechanisms and interfacial reaction kinetics during aqueous corrosion of sodium silicate glasses, L Deng and K Miyatani and M Suehara and S Amma and M Ono and S Urata and JC Du, NPJ MATERIALS DEGRADATION, 5, 15 (2021). (DOI: 10.1038/s41529-021-00159-4) abstract

Nanoindentation of Nanoglasses Tested by Molecular Dynamics Simulations: Influence of Structural Relaxation and Chemical Segregation on the Mechanical Response, O Adjaoud and K Albe, FRONTIERS IN MATERIALS, 8, 664220 (2021). (DOI: 10.3389/fmats.2021.664220) abstract

Evaluating the fire risk associated with cladding panels: An overview of fire incidents, policies, and future perspective in fire standards, ACY Yuen and TBY Chen and A Li and IMD Cordeiro and LZ Liu and HR Liu and ALP Lo and QN Chan and GH Yeoh, FIRE AND MATERIALS, 45, 663-689 (2021). (DOI: 10.1002/fam.2973) abstract

Stress Relaxation Behaviors of Monocrystalline Silicon Coated with Amorphous SiO2 Film: A Molecular Dynamics Study, J Chen and L Fang and M Zhang and WX Peng and K Sun and J Han, ACTA MECHANICA SOLIDA SINICA, 34, 506-515 (2021). (DOI: 10.1007/s10338-021-00231-1) abstract

Efficient oxygen reduction reaction by a highly porous, nitrogen-doped carbon sphere electrocatalyst through space confinement effect in nanopores, ZY Mo and WY Yang and S Gao and JK Shang and YJ Ding and WZ Sun and Q Li, JOURNAL OF ADVANCED CERAMICS, 10, 714-728 (2021). (DOI: 10.1007/s40145-021-0466-1) abstract

Coarse-grained nucleic acid-protein model for hybrid nanotechnology, J Procyk and E Poppleton and P Sulc, SOFT MATTER, 17, 3586-3593 (2021). (DOI: 10.1039/d0sm01639j) abstract

Anisotropic Coarse-Grained Model for Conjugated Polymers: Investigations into Solution Morphologies, AE Cohen and NE Jackson and JJ de Pablo, MACROMOLECULES, 54, 3780-3789 (2021). (DOI: 10.1021/acs.macromol.1c00302) abstract

Stacking of Monolayer Graphene Particles at a Water-Vapor Interface, DM Goggin and RH Bei and R Anderson and DA Gomez-Gualdron and JR Samaniuk, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 7880-7888 (2021). (DOI: 10.1021/acs.jpcc.0c11447) abstract

Coarse graining and adsorption in bottlebrush-colloid mixtures, P Corsi and AG Garcia and E Roma and T Gasperi and B Capone, SOFT MATTER, 17, 3681-3687 (2021). (DOI: 10.1039/d1sm00141h) abstract

Calculation of self-diffusion coefficients in supercritical carbon dioxide using mean force kinetic theory, B Scheiner and TJ Yoon, JOURNAL OF CHEMICAL PHYSICS, 154, 134101 (2021). (DOI: 10.1063/5.0045211) abstract

Glass polyamorphism in gallium: Two amorphous solid states and their transformation on the potential energy landscape, YZ Liu and G Sun and LM Xu, JOURNAL OF CHEMICAL PHYSICS, 154, 134503 (2021). (DOI: 10.1063/5.0038058) abstract

Molecular fluid flow in MoS2 nanoporous membranes and hydrodynamics interactions, JPK Abal and MC Barbosa, JOURNAL OF CHEMICAL PHYSICS, 154, 134506 (2021). (DOI: 10.1063/5.0039963) abstract

Dynamic and weak electric double layers in ultrathin nanopores, M Heiranian and Y Noh and NR Aluru, JOURNAL OF CHEMICAL PHYSICS, 154, 134703 (2021). (DOI: 10.1063/5.0048011) abstract

Organic Spacers in 2D Perovskites: General Trends and Structure- Property Relationships from Computational Studies, F Jahanbakhshi and M Mladenovic and M Dankl and A Boziki and P Ahlawat and U Rothlisberger, HELVETICA CHIMICA ACTA, 104 (2021). (DOI: 10.1002/hlca.202000232) abstract

Interatomic potential parameterization using particle swarm optimization: Case study of glassy silica, R Christensen and SS Sorensen and H Liu and K Li and M Bauchy and MM Smedskjaer, JOURNAL OF CHEMICAL PHYSICS, 154, 134505 (2021). (DOI: 10.1063/5.0041183) abstract

Bond Switching in Densified Oxide Glass Enables Record-High Fracture Toughness, T To and SS Sorensen and JFS Christensen and R Christensen and LR Jensen and M Bockowski and M Bauchy and MM Smedskjaer, ACS APPLIED MATERIALS & INTERFACES, 13, 17753-17765 (2021). (DOI: 10.1021/acsami.1c00435) abstract

Precisely Controlled Vertical Alignment in Mesostructured Carbon Thin Films for Efficient Electrochemical Sensing, RC Wang and K Lan and RF Lin and XX Jing and CT Hung and XM Zhang and LL Liu and Y Yang and G Chen and XG Liu and CH Fan and AM El-Toni and A Khan and Y Tang and DY Zhao, ACS NANO, 15, 7713-7721 (2021). (DOI: 10.1021/acsnano.1c01367) abstract

Theoretical Prediction of Two-Dimensional Materials, Behavior, and Properties, ES Penev and N Marzari and BI Yakobson, ACS NANO, 15, 5959-5976 (2021). (DOI: 10.1021/acsnano.0c10504) abstract

Microstructure Maps of Complex Perovskite Materials from Extensive Monte Carlo Sampling Using Machine Learning Enabled Energy Model, HA Chen and PH Tang and GJ Chen and CC Chang and CW Pao, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12, 3591-3599 (2021). (DOI: 10.1021/acs.jpclett.1c00410) abstract

Sequence effects on internal structure of droplets of associative polymers, K Singh and Y Rabin, BIOPHYSICAL JOURNAL, 120, 1210-1218 (2021). (DOI: 10.1016/j.bpj.2020.08.021) abstract

A predictive coarse-grained model for position-specific effects of post-translational modifications, TM Perdikari and N Jovic and GL Dignon and YC Kim and NL Fawzi and J Mittal, BIOPHYSICAL JOURNAL, 120, 1187-1197 (2021). (DOI: 10.1016/j.bpj.2021.01.034) abstract

Electronic structure of aqueous two-dimensional photocatalyst, DW Kang and XH Kong and V Michaud-Rioux and YC Chen and ZT Mi and H Guo, NPJ COMPUTATIONAL MATERIALS, 7, 47 (2021). (DOI: 10.1038/s41524-021-00516-6) abstract

Hemimicelle formation of semi-fluorocarbon chains at air-water interface: coarse-grained molecular dynamics study with an extension of the SPICA force field, HOS Yadav and S Harada and AT Kuo and S Urata and W Shinoda, MOLECULAR PHYSICS, 119, e1910355 (2021). (DOI: 10.1080/00268976.2021.1910355) abstract

Liquid crystal droplets under extreme confinement probed by a multiscale simulation approach, Z Sumer and FA Fernandez and A Striolo, LIQUID CRYSTALS, 48, 1827-1839 (2021). (DOI: 10.1080/02678292.2021.1902581) abstract

Thermal conductivities of different period Si/Ge superlattices, YG Liu and JS Hao and GL Ren and JW Zhang, ACTA PHYSICA SINICA, 70, 073101 (2021). (DOI: 10.7498/aps.70.20201789) abstract

Examining the Role of Different Molecular Interactions on Activation Energies and Activation Volumes in Liquid Water, ZA Piskulich and WH Thompson, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 2659-2671 (2021). (DOI: 10.1021/acs.jctc.0c01217) abstract

Budding and Fission of Nanovesicles Induced by Membrane Adsorption of Small Solutes, R Ghosh and V Satarifard and A Grafmuller and R Lipowsky, ACS NANO, 15, 7237-7248 (2021). (DOI: 10.1021/acsnano.1c00525) abstract

Droplet Control Based on Pinning and Substrate Wettability, PE Theodorakis and A Amirfazli and B Hu and ZZ Che, LANGMUIR, 37, 4248-4255 (2021). (DOI: 10.1021/acs.langmuir.1c00215) abstract

Tailoring adhesion characteristics of poly(L-lactic acid)/graphene nanocomposites by end-grafted polymer chains: An atomic-level study, K Hasheminejad and A Montazeri and H Hasheminejad, EUROPEAN POLYMER JOURNAL, 148, 110351 (2021). (DOI: 10.1016/j.eurpolymj.2021.110351) abstract

Molecular dynamics simulation of helium bubble ultimate pressure in alpha-Fe, X Li and YH Yin and YZ Zhang, ACTA PHYSICA SINICA, 70, 076101 (2021). (DOI: 10.7498/aps.70.20201409) abstract

The effect of surface structure and arrangement on wettability of substrate surface, PY Wang and L He and ZQ Wang, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 614, 126165 (2021). (DOI: 10.1016/j.colsurfa.2021.126165) abstract

Effect of surface decoration on properties and drug release ability of nanogels, F Pinelli and F Pizzetti and A Rossetti and Z Posel and M Masi and A Sacchetti and P Posocco and F Rossi, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 614, 126164 (2021). (DOI: 10.1016/j.colsurfa.2021.126164) abstract

Atomistic insight into the effects of order, disorder and their interface on defect evolution, SJ Zhao and D Chen and G Yeli and JJ Kai, JOURNAL OF ALLOYS AND COMPOUNDS, 859, 157770 (2021). (DOI: 10.1016/j.jallcom.2020.157770) abstract

Investigation of triple-coalescence behaviors for comprehensively understanding the structural evolution of coalesced TiAl droplets from an atomic-level view, T Li and JW Li and M Yan and LS Zhang and CR Fu and Y Ruan and H Li, JOURNAL OF ALLOYS AND COMPOUNDS, 859, 157791 (2021). (DOI: 10.1016/j.jallcom.2020.157791) abstract

Dislocation cross-slip in precipitation hardened Mg-Nd alloys, ZH Huang and CM Yang and JE Allison and L Qi and A Misra, JOURNAL OF ALLOYS AND COMPOUNDS, 859, 157858 (2021). (DOI: 10.1016/j.jallcom.2020.157858) abstract

Dielectric Properties of Nanoconfined Water: A Canonical Thermopotentiostat Approach, F Deissenbeck and C Freysoldt and M Todorova and J Neugebauer and S Wippermann, PHYSICAL REVIEW LETTERS, 126, 136803 (2021). (DOI: 10.1103/PhysRevLett.126.136803) abstract

CHARMM-GUI Polymer Builder for Modeling and Simulation of Synthetic Polymers, YK Choi and SJ Park and S Park and S Kim and NR Kern and J Lee and W Im, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 2431-2443 (2021). (DOI: 10.1021/acs.jctc.1c00169) abstract

A Computational Study of Isopropyl Alcohol Adsorption and Diffusion in UiO-66 Metal-Organic Framework: The Role of Missing Linker Defect, SS Wang and MC Oliver and Y An and EY Chen and ZB Su and A Kleinhammes and Y Wu and LL Huang, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 3690-3699 (2021). (DOI: 10.1021/acs.jpcb.0c11252) abstract

Overscreening, Co-Ion-Dominated Electroosmosis, and Electric Field Strength Mediated Flow Reversal in Polyelectrolyte Brush Functionalized Nanochannels, TH Pial and HS Sachar and PR Desai and S Das, ACS NANO, 15, 6507-6516 (2021). (DOI: 10.1021/acsnano.0c09248) abstract

Bouncing and sticking collisions of organic nanoparticles: Atomistic study, C Anders and HM Urbassek, ASTRONOMY & ASTROPHYSICS, 647, L13 (2021). (DOI: 10.1051/0004-6361/202140295) abstract

A combined Monte Carlo/DFT approach to simulate UV-vis spectra of molecules and aggregates: Merocyanine dyes as a case study, B Tirri and G Mazzone and A Ottochian and J Gomar and U Raucci and C Adamo and I Ciofini, JOURNAL OF COMPUTATIONAL CHEMISTRY, 42, 1054-1063 (2021). (DOI: 10.1002/jcc.26505) abstract

Tension-compression behavior in gold nanoparticle arrays: a molecular dynamics study, FJ Valencia and N Amigo and EM Bringa, NANOTECHNOLOGY, 32, 145715 (2021). (DOI: 10.1088/1361-6528/abd5e8) abstract

Recent progress in conjugated microporous polymers for clean energy: Synthesis, modification, computer simulations, and applications, SH Luo and ZT Zeng and H Wang and WP Xiong and B Song and CY Zhou and AB Duan and XF Tan and QY He and GM Zeng and ZF Liu and R Xiao, PROGRESS IN POLYMER SCIENCE, 115, 101374 (2021). (DOI: 10.1016/j.progpolymsci.2021.101374) abstract

Quantitative structure-plasticity relationship in metallic glass: A machine learning study*, YC Wu and B Xu and YT Sun and PF Guan, CHINESE PHYSICS B, 30, 057103 (2021). (DOI: 10.1088/1674-1056/abdda5) abstract

Elastic Properties of Chiral Metallic Nanotubes Formed from Cubic Crystals, IA Bryukhanov and MA Volkov and VA Gorodtsov and DS Lisovenko, PHYSICAL MESOMECHANICS, 24, 464-474 (2021). (DOI: 10.1134/S1029959921040111) abstract

The hidden structure dependence of the chemical life of dislocations, X Zhou and JR Mianroodi and AK Da Silva and T Koenig and GB Thompson and P Shanthraj and D Ponge and B Gault and B Svendsen and D Raabe, SCIENCE ADVANCES, 7, eabf0563 (2021). (DOI: 10.1126/sciadv.abf0563) abstract

Thermal conductivity of graphene/graphane/graphene heterostructure nanoribbons: Non-equilibrium molecular dynamics simulations, JC Kim and JH Wi and NC Ri and SI Ri, SOLID STATE COMMUNICATIONS, 328, 114249 (2021). (DOI: 10.1016/j.ssc.2021.114249) abstract

Microstructural investigation of plasma sprayed ceramic coatings focusing on the effect of the splat boundary for SOFC sealing applications using peridynamics, V Guski and W Verestek and D Rapp and S Schmauder, THEORETICAL AND APPLIED FRACTURE MECHANICS, 112, 102926 (2021). (DOI: 10.1016/j.tafmec.2021.102926) abstract

High CO2 absorption capacity of metal-based ionic liquids: A molecular dynamics study, BW Li and CL Wang and YQ Zhang and YL Wang, GREEN ENERGY & ENVIRONMENT, 6, 253-260 (2021). (DOI: 10.1016/j.gee.2020.04.009) abstract

Hydrogen assisted crack initiation in metals under monotonic loading: A new experimental approach, A Arora and R Kumar and H Singh and DK Mahajan, THEORETICAL AND APPLIED FRACTURE MECHANICS, 112, 102917 (2021). (DOI: 10.1016/j.tafmec.2021.102917) abstract

Coarsening of solid beta-Sn particles in liquid Pb-Sn alloys: Reinterpretation of experimental data in the framework of trans- interface-diffusion-controlled coarsening, JF Hickman and Y Mishin and V Ozolins and AJ Ardell, PHYSICAL REVIEW MATERIALS, 5, 043401 (2021). (DOI: 10.1103/PhysRevMaterials.5.043401) abstract

Weaker bonding can give larger thermal conductance at highly mismatched interfaces, B Xu and SQ Hu and SW Hung and C Shao and H Chandra and FR Chen and T Kodama and J Shiomi, SCIENCE ADVANCES, 7, eabf8197 (2021). (DOI: 10.1126/sciadv.abf8197) abstract

A combined molecular dynamics and experimental study of two-step process enabling low-temperature formation of phase-pure alpha- FAPbI(3), P Ahlawat and A Hinderhofer and EA Alharbi and HZ Lu and A Ummadisingu and HY Niu and M Invernizzi and SM Zakeeruddin and MI Dar and F Schreiber and A Hagfeldt and M Gratzel and U Rothlisberger and M Parrinello, SCIENCE ADVANCES, 7, eabe3326 (2021). (DOI: 10.1126/sciadv.abe3326) abstract

Molecular Dynamics Simulation of Tensile Mechanical Properties of Ni/Ni3Al, X Zhu and WG Jiang and YC Li and H Lv, RARE METAL MATERIALS AND ENGINEERING, 50, 1254-1262 (2021). abstract

Effects of mass and interaction mismatches on in-plane and cross-plane thermal transport of Si-doped graphene, YK Weng and AY Nobakht and S Shin and KD Kihm and DS Aaron, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 169, 120979 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.120979) abstract

The Impact of Kerogen Tortuosity on Shale Permeability, J Aljaberi and S Alafnan and G Glatz and AS Sultan and C Afagwu, SPE JOURNAL, 26, 765-779 (2021). (DOI: 10.2118/204469-PA) abstract

Investigation of thermocapillary migration of nanodroplets using molecular dynamics, M Frank and M Lappa and P Capobianchi, PHYSICS OF FLUIDS, 33, 042110 (2021). (DOI: 10.1063/5.0045263) abstract

Statistical Analysis on the Structural Size of Simulated Thin Film Growth with Molecular Dynamics for Glancing Angle Incidence Deposition, H Badorreck and L Jensen and D Ristau and M Jupe, COATINGS, 11, 469 (2021). (DOI: 10.3390/coatings11040469) abstract

An All-Atom Simulation Study of Gas Detonation Forming Technique, A Kulkarni and V Karkaria and M Nandgaonkar and SP Patil and B Markert, METALS, 11, 611 (2021). (DOI: 10.3390/met11040611) abstract

The Modified Void Nucleation and Growth Model (MNAG) for Damage Evolution in BCC Ta, J Chen and DJ Luscher and SJ Fensin, APPLIED SCIENCES-BASEL, 11, 3378 (2021). (DOI: 10.3390/app11083378) abstract

A Molecular Dynamics Study of Heat Transfer Enhancement during Phase Change from a Nanoengineered Solid Surface, AKMM Morshed and MR Bin Shahadat and MRH Roni and AS Masnoon and SAA Shamim and TC Paul, PROCESSES, 9, 715 (2021). (DOI: 10.3390/pr9040715) abstract

First Steps towards Understanding the Non-Linear Impact of Mg on Calcite Solubility: A Molecular Dynamics Study, JA Koskamp and SER Hernandez and NH De Leeuw and M Wolthers, MINERALS, 11, 407 (2021). (DOI: 10.3390/min11040407) abstract

Atomistic simulations of high-temperature creep in nanotwinned TiAl alloys, YP Zeng and XY Li, EXTREME MECHANICS LETTERS, 44, 101253 (2021). (DOI: 10.1016/j.eml.2021.101253) abstract

Molecular dynamics study of the penetration resistance of multilayer polymer/ceramic nanocomposites under supersonic projectile impacts, MAN Dewapriya and RE Miller, EXTREME MECHANICS LETTERS, 44, 101238 (2021). (DOI: 10.1016/j.eml.2021.101238) abstract

Effect of the External Velocity on the Exfoliation Properties of Graphene from Amorphous SiO2 Surface, Q Zhang and X Pang and YL Zhao, CRYSTALS, 11, 454 (2021). (DOI: 10.3390/cryst11040454) abstract

Computer Study of Silicene Channel Structure Based on the Transport of Li+, AE Galashev and KA Ivanichkina, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 95, 724-729 (2021). (DOI: 10.1134/S0036024421040063) abstract

Open and Anisotropic Soft Regions in a Model Polymer Glass, CA Massa and F Puosi and A Tripodo and D Leporini, POLYMERS, 13, 1336 (2021). (DOI: 10.3390/polym13081336) abstract

Molecular Dynamics Study of Structural Properties of Refining Slag with Various CaO/Al2O3 Ratios, HX Zhao and JS Li and SF Yang and J Liu and W Liu, MINERALS, 11, 398 (2021). (DOI: 10.3390/min11040398) abstract

Transformations of the Microstructure and Phase Compositions of Titanium Alloys during Ultrasonic Impact Treatment. Part I. Commercially Pure Titanium, A Panin and A Dmitriev and A Nikonov and M Kazachenok and O Perevalova and E Sklyarova, METALS, 11, 562 (2021). (DOI: 10.3390/met11040562) abstract

Numerical Study and Experimental Validation of Deformation of FCC CuAl Single Crystal Obtained by Additive Manufacturing, AY Nikonov and AI Dmitriev and DV Lychagin and LL Lychagina and AA Bibko and OS Novitskaya, METALS, 11, 582 (2021). (DOI: 10.3390/met11040582) abstract

The energy landscape governs ductility in disordered materials, LW Tang and H Liu and G Ma and T Du and N Mousseau and W Zhou and M Bauchy, MATERIALS HORIZONS, 8, 1242-1252 (2021). (DOI: 10.1039/d0mh00980f) abstract

Buckling of thermalized elastic sheets, A Morshedifard and M Ruiz- Garcia and MJA Qomi and A Kosmrlj, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 149, 104296 (2021). (DOI: 10.1016/j.jmps.2021.104296) abstract

Viscoelastic Response of Neurofilaments: An Atomistic Simulation Approach, MI Khan and F Hasan and KAA Mahmud and A Adnan, BIOMOLECULES, 11, 540 (2021). (DOI: 10.3390/biom11040540) abstract

Understanding Covalent Grafting of Nanotubes onto Polymer Nanocomposites: Molecular Dynamics Simulation Study, S Yang, SENSORS, 21, 2621 (2021). (DOI: 10.3390/s21082621) abstract

Molecular dynamics simulation of the thermal properties of the Cu-water nanofluid on a roughed Platinum surface: Simulation of phase transition in nanofluids, NH Abu-Hamdeh and E Almatrafi and M Hekmatifar and D Toghraie and A Golmohammadzadeh, JOURNAL OF MOLECULAR LIQUIDS, 327, 114832 (2021). (DOI: 10.1016/j.molliq.2020.114832) abstract

A Mechanism of Anti-Oxidation Coating Design Based on Inhibition Effect of Interface Layer on Ions Diffusion within Oxide Scale, B Yu and Y Liu and LQ Wei and XM Zhang and YC Du and YH Wang and SF Ye, COATINGS, 11, 454 (2021). (DOI: 10.3390/coatings11040454) abstract

Shear deformations in crystalline alkali-silica reaction products at the molecular scale: anisotropy and role of specific ion effects, T Honorio, MATERIALS AND STRUCTURES, 54, 86 (2021). (DOI: 10.1617/s11527-021-01671-4) abstract

Synthesis of magnesium-based binary powders with high reactivity using a coprecipitation method, BG Kim and HH Choi and JH Son and S Yang and YK Byeun and MS Kwon and AA Tiamiyu and J Zhang and YG Jung, JOURNAL OF NANOPARTICLE RESEARCH, 23, 100 (2021). (DOI: 10.1007/s11051-021-05204-6) abstract

Multiscale modeling framework to predict the effective stiffness of a crystalline-matrix nanocomposite, S Lee and J Jung and Y Kim and Y Kim and S Ryu, INTERNATIONAL JOURNAL OF ENGINEERING SCIENCE, 161, 103457 (2021). (DOI: 10.1016/j.ijengsci.2021.103457) abstract

Dynamic heterogeneity, cooperative motion, and Johari-Goldstein beta- relaxation in a metallic glass-forming material exhibiting a fragile-to- strong transition, H Zhang and XY Wang and HB Yu and JF Douglas, EUROPEAN PHYSICAL JOURNAL E, 44, 56 (2021). (DOI: 10.1140/epje/s10189-021-00060-7) abstract

Fluctuations of non-ergodic stochastic processes, G George and L Klochko and AN Semenov and J Baschnagel and JP Wittmer, EUROPEAN PHYSICAL JOURNAL E, 44, 54 (2021). (DOI: 10.1140/epje/s10189-021-00070-5) abstract

Non-Symmetrical Collapse of an Empty Cylindrical Cavity Studied with Smoothed Particle Hydrodynamics, A Albano and A Alexiadis, APPLIED SCIENCES-BASEL, 11, 3500 (2021). (DOI: 10.3390/app11083500) abstract

Changes in Electrical Conductance of Polymer Composites Melts Due to Carbon Nanofiller Particles Migration, OV Lebedev and GP Goncharuk and AN Ozerin, POLYMERS, 13, 1030 (2021). (DOI: 10.3390/polym13071030) abstract

Molecular dynamics simulation of monocrystalline copper nano-scratch process under the excitation of ultrasonic vibration, JH Chen and QY Zheng and ZY Zhou and C Ding and ZY Piao, MATERIALS RESEARCH EXPRESS, 8, 046507 (2021). (DOI: 10.1088/2053-1591/abf2eb) abstract

Combined Peridynamics and Discrete Multiphysics to Study the Effects of Air Voids and Freeze-Thaw on the Mechanical Properties of Asphalt, D Sanfilippo and B Ghiassi and A Alexiadis and AG Hernandez, MATERIALS, 14, 1579 (2021). (DOI: 10.3390/ma14071579) abstract

Machine-Learning-Based Atomistic Model Analysis on High-Temperature Compressive Creep Properties of Amorphous Silicon Carbide, A Kubo and Y Umeno, MATERIALS, 14, 1597 (2021). (DOI: 10.3390/ma14071597) abstract

Atomistic Insights into Oxidation of Chemical Passivated Silicon (100) Surface: Reactive Molecular Dynamic Simulations, SD Yuan and XY Wang and H Zhang and SL Yuan, CHINESE JOURNAL OF CHEMISTRY, 39, 896-902 (2021). (DOI: 10.1002/cjoc.202000476) abstract

Coarse-grained molecular dynamics simulation of wettability and bleed out of capillary underfill, H Ito and S Matsumoto and T Suzuki and T Sugii and T Terasaki and H Moriya, AIP ADVANCES, 11, 045112 (2021). (DOI: 10.1063/5.0037400) abstract

Atomistic investigation of GFRP composites under chloride environment, XQ Wang and D Lau, ADVANCES IN STRUCTURAL ENGINEERING, 24, 1138-1149 (2021). (DOI: 10.1177/1369433220961749) abstract

Nano-confinement effects on liquid pressure, A Zou and SC Maroo, PHYSICS OF FLUIDS, 33, 042007 (2021). (DOI: 10.1063/5.0044938) abstract

Orc4 spatiotemporally stabilizes centromeric chromatin, L Sreekumar and K Kumari and K Guin and A Bakshi and N Varshney and BC Thimmappa and L Narlikar and R Padinhateeri and R Siddharthan and K Sanyal, GENOME RESEARCH, 31, 607-621 (2021). (DOI: 10.1101/gr.265900.120) abstract

Me-graphane: tailoring the structural and electronic properties of Me- graphene via hydrogenation, E Marinho and PAD Autreto, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 9483-9491 (2021). (DOI: 10.1039/d0cp06684b) abstract

Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations, M Brehm and M Thomas, MOLECULES, 26, 1875 (2021). (DOI: 10.3390/molecules26071875) abstract

Microstructured Macromaterials Based on IPN Microgels, IR Nasimova and VY Rudyak and AP Doroganov and EP Kharitonova and EY Kozhunova, POLYMERS, 13, 1078 (2021). (DOI: 10.3390/polym13071078) abstract

Fatigue-induced dynamic pull-in instability in electrically actuated microbeam resonators, S Zhang and J Zhang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 195, 106261 (2021). (DOI: 10.1016/j.ijmecsci.2020.106261) abstract

Single- and dual-mode Rayleigh-Taylor instability at microscopic scale, JC Ding and PY Sun and SH Huang and XS Luo, PHYSICS OF FLUIDS, 33, 042102 (2021). (DOI: 10.1063/5.0042505) abstract

Ion Pairing, Clustering and Transport in a LiFSI-TMP Electrolyte as Functions of Salt Concentration using Molecular Dynamics Simulations, DE Galvez-Aranda and JM Seminario, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 168, 040511 (2021). (DOI: 10.1149/1945-7111/abf0d8) abstract

MWCNT-based surfaces with tunable wettability obtained by He+ ion irradiation, AP Evseev and EA Vorobyeva and YV Balakshin and KD Kushkina and AV Stepanov and VS Chernysh and NG Chechenin and AA Shemukhin, SURFACES AND INTERFACES, 23, 100955 (2021). (DOI: 10.1016/j.surfin.2021.100955) abstract

Microscopic investigation into liquefaction resistance of pre-sheared sand: Effects of particle shape and initial anisotropy, T Morimoto and M Otsubo and J Koseki, SOILS AND FOUNDATIONS, 61, 335-351 (2021). (DOI: 10.1016/j.sandf.2020.12.008) abstract

The burnup raising feasibility by studying the effects of Th and U contents on the thermophysical and mechanical properties of Th1-xUxO2 solid solutions, A Rezaie and I Peivaste and G Alahyarizadeh and A Minuchehr and M Aghaie, PROGRESS IN NUCLEAR ENERGY, 134, 103644 (2021). (DOI: 10.1016/j.pnucene.2021.103644) abstract

Normal and anomalous self-healing mechanism of crystalline calcium silicate hydrates, R Dupuis and J Moon and Y Jeong and R Taylor and SH Kang and H Manzano and A Ayuela and PJM Monteiro and JS Dolado, CEMENT AND CONCRETE RESEARCH, 142, 106356 (2021). (DOI: 10.1016/j.cemconres.2021.106356) abstract

Total-transmission and total-reflection of individual phonons in phononic crystal nanostructures, PF Jiang and YL Ouyang and WJ Ren and CQ Yu and J He and J Chen, APL MATERIALS, 9, 040703 (2021). (DOI: 10.1063/5.0046509) abstract

Exceptional piezoelectricity, high thermal conductivity and stiffness and promising photocatalysis in two-dimensional MoSi2N4 family confirmed by first-principles, B Mortazavi and B Javvaji and F Shojaei and T Rabczuk and AV Shapeev and XY Zhuang, NANO ENERGY, 82, 105716 (2021). (DOI: 10.1016/j.nanoen.2020.105716) abstract

The effective regulation of nanotwinning on the multichannel thermal transport in hybrid organic?inorganic halide perovskite, YF Gao and WB Ning and XL Zhang and YZ Liu and YG Zhou and DW Tang, NANO ENERGY, 82, 105747 (2021). (DOI: 10.1016/j.nanoen.2021.105747) abstract

Atomistic simulation of chemical short-range order in HfNbTaZr high entropy alloy based on a newly-developed interatomic potential, XS Huang and LH Liu and XB Duan and WB Liao and JJ Huang and HB Sun and CY Yu, MATERIALS & DESIGN, 202, 109560 (2021). (DOI: 10.1016/j.matdes.2021.109560) abstract

Effect of symmetrical (001) tilt grain boundaries on the indentation induced plastic deformations of diamond, GC He and C Xu and CM Liu and HP Liu, MATERIALS & DESIGN, 202, 109549 (2021). (DOI: 10.1016/j.matdes.2021.109549) abstract

Chemical fluctuation enabling strength-plasticity synergy in metastable single-phase high entropy alloy film with gigapascal yield strength, JY Zhang and QF He and J Li and Y Yang, INTERNATIONAL JOURNAL OF PLASTICITY, 139, 102951 (2021). (DOI: 10.1016/j.ijplas.2021.102951) abstract

Effects of surface modification of Nano-SiO2 imbedded in organic matrix on interfacial accumulation of water molecules: an atomistic simulation study, M Soleymanibrojeni and HW Shi and FC Liu and EH Han, SURFACES AND INTERFACES, 23, 100942 (2021). (DOI: 10.1016/j.surfin.2021.100942) abstract

Beryllium-driven structural evolution at the divertor surface, MA Cusentino and MA Wood and AP Thompson, NUCLEAR FUSION, 61, 046049 (2021). (DOI: 10.1088/1741-4326/abe7bd) abstract

Dislocation nucleation in Al single crystal at shear parallel to (111) plane: Molecular dynamics simulations and nucleation theory with artificial neural networks, AE Mayer and VS Krasnikov and VV Pogorelko, INTERNATIONAL JOURNAL OF PLASTICITY, 139, 102953 (2021). (DOI: 10.1016/j.ijplas.2021.102953) abstract

The impact of high-velocity sand columns against rigid and deformable structures based on the smoothed particle hydrodynamics method, AM Salehizadeh and AR Shafiei, COMPUTERS & STRUCTURES, 246, 106462 (2021). (DOI: 10.1016/j.compstruc.2020.106462) abstract

Mechanism of remote vacancy emergence by a supersonic crowdion cluster in a 2D Morse lattice, IA Shepelev and DV Bachurin and EA Korznikova and AM Bayazitov and SV Dmitriev, CHINESE JOURNAL OF PHYSICS, 70, 355-362 (2021). (DOI: 10.1016/j.cjph.2021.01.010) abstract

Negative Poisson's ratio in graphene Miura origami, FC Meng and SY Chen and WY Zhang and PF Ou and J Zhang and C Chen and J Song, MECHANICS OF MATERIALS, 155, 103774 (2021). (DOI: 10.1016/j.mechmat.2021.103774) abstract

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Particle clustering dynamics in dense-phase particle-fluid slurries, BD Yamashiro and I Tomac, COMPUTERS AND GEOTECHNICS, 132, 104038 (2021). (DOI: 10.1016/j.compgeo.2021.104038) abstract

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Pathways to controlled 3D deformation of graphene: Manipulating the motion of topological defects, E Annevelink and HT Johnson and E Ertekin, CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE, 25, 100893 (2021). (DOI: 10.1016/j.cossms.2020.100893) abstract

Low energy atomic traps sluggardize the diffusion in compositionally complex refractory alloys, A Roy and J Munshi and G Balasubramanian, INTERMETALLICS, 131, 107106 (2021). (DOI: 10.1016/j.intermet.2021.107106) abstract

Modelling the interactions and diffusion of NO in amorphous SiO2, MV Mistry and J Cottom and K Patel and AL Shluger and GC Sosso and G Pobegen, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 035008 (2021). (DOI: 10.1088/1361-651X/abdc69) abstract

Formation of 11(2)over-bar2 contraction twins in titanium through reversible martensitic phase transformation, AH Zahiri and J Ombogo and L Cao, SCRIPTA MATERIALIA, 195, 113694 (2021). (DOI: 10.1016/j.scriptamat.2020.113694) abstract

Mechanical properties and deformation behavior of the magnesium crystal with nano-cracks, N Li and N Ding and JX Zhou and L Liu and F Zairi and YS Yang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 035006 (2021). (DOI: 10.1088/1361-651X/abde8c) abstract

Carbon diffusion in concentrated Fe-C glasses, S Soltani and J Rottler and CW Sinclair, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 035003 (2021). (DOI: 10.1088/1361-651X/abdc68) abstract

Exploring the transfer of plasticity across Laves phase interfaces in a dual phase magnesium alloy, J Guenole and M Zubair and S Roy and ZC Xie and M Lipinska-Chwalek and S Sandlobes-Haut and S Korte-Kerzel, MATERIALS & DESIGN, 202, 109572 (2021). (DOI: 10.1016/j.matdes.2021.109572) abstract

Damage and self-healing characteristics of monolayer graphene enhanced Cu under ballistic impact, YC Wu and JL Shao and HF Zhan, MECHANICS OF MATERIALS, 155, 103736 (2021). (DOI: 10.1016/j.mechmat.2020.103736) abstract

An Atomistic Modelling Study of the Properties of Dislocation Loops in Zirconium, R Hulse and CP Race, JOURNAL OF NUCLEAR MATERIALS, 546, 152752 (2021). (DOI: 10.1016/j.jnucmat.2020.152752) abstract

On the structural changes and glass transition temperature relationship during the formation of Re-W metallic glasses, H Haouas and A Khmich and A Samiri and L El Atouani and K Sbiaai and A Hasnaoui, JOURNAL OF NON-CRYSTALLINE SOLIDS, 557, 120571 (2021). (DOI: 10.1016/j.jnoncrysol.2020.120571) abstract

Electrochemical scissoring of disordered silicon-carbon composites for high-performance lithium storage, J Ryu and T Bok and SH Joo and S Yoo and G Song and SH Kim and S Choi and HY Jeong and MG Kim and SJ Kang and C Wang and SK Kwak and S Park, ENERGY STORAGE MATERIALS, 36, 139-146 (2021). (DOI: 10.1016/j.ensm.2020.12.023) abstract

Multiple stable dynamic responses based on interlayer and edge coupling effect in carbon nanotube transmission system, RS Zhao and H Yin and L Wang and Q Yue, COMPUTATIONAL MATERIALS SCIENCE, 190, 110305 (2021). (DOI: 10.1016/j.commatsci.2021.110305) abstract

A novel method of determining interatomic potential for Al and Al-Li alloys and studying strength of Al-Al3Li interphase using evolutionary algorithms, S Roy and A Dutta and N Chakraborti, COMPUTATIONAL MATERIALS SCIENCE, 190, 110258 (2021). (DOI: 10.1016/j.commatsci.2020.110258) abstract

Computational characterization of thermal and mechanical properties of single and bilayer germanene nanoribbon, MH Rahman and EH Chowdhury and DA Redwan and S Hong, COMPUTATIONAL MATERIALS SCIENCE, 190, 110272 (2021). (DOI: 10.1016/j.commatsci.2020.110272) abstract

The thermal transport characterization of borophene: A molecular dynamics study, A Noroozi and N Malih and J Davoodi, COMPUTATIONAL MATERIALS SCIENCE, 190, 110302 (2021). (DOI: 10.1016/j.commatsci.2021.110302) abstract

Molecular dynamics study of sintering of Al nanoparticles with/without organic coatings, JP Liu and MJ Wang and PG Liu and RC Sun and YX Yang and GW Zou, COMPUTATIONAL MATERIALS SCIENCE, 190, 110265 (2021). (DOI: 10.1016/j.commatsci.2020.110265) abstract

Microscopic mechanism of radionuclide Cs retention in Al containing C-S-H nanopores, E Duque-Redondo and K Yamada and JS Dolado and H Manzano, COMPUTATIONAL MATERIALS SCIENCE, 190, 110312 (2021). (DOI: 10.1016/j.commatsci.2021.110312) abstract

Controlled friction on graphene via substrate deformation induced atomic pinning effect, SL Chen and B Shen and ZW Huang and Z Ji and Q Lin and ZN Zhang, COMPUTATIONAL MATERIALS SCIENCE, 190, 110315 (2021). (DOI: 10.1016/j.commatsci.2021.110315) abstract

Structural and chemical disorder enhance point defect diffusion and atomic transport in Ni3Al-based gamma ' phase, SJ Zhao and Y Osetsky, ACTA MATERIALIA, 207, 116704 (2021). (DOI: 10.1016/j.actamat.2021.116704) abstract

Abnormal dynamic behavior and structural origin of Cu-Ag eutectic melt, BQ Wu and LT Kong and JF Li, ACTA MATERIALIA, 207, 116705 (2021). (DOI: 10.1016/j.actamat.2021.116705) abstract

CNT-sandwiched copper composites as super thermal conductors for heat management, PJ Wang and Q Cao and HP Wang and S Liu and YP Chen and Q Peng, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 128, 114557 (2021). (DOI: 10.1016/j.physe.2020.114557) abstract

Mechanical properties and dislocation evolution of Cu-Fe interfaces from molecular dynamics simulation, YJ Shen and ST Mi and L Sun and LY Yang and HR Gong, MATERIALS CHEMISTRY AND PHYSICS, 262, 124270 (2021). (DOI: 10.1016/j.matchemphys.2021.124270) abstract

Atomistic simulation of energetic displacement cascades near an Ni- graphene interface, H Huang and B Cai and H Li and XT Yuan and YN Jin, JOURNAL OF SUPERCRITICAL FLUIDS, 170, 105162 (2021). (DOI: 10.1016/j.supflu.2021.105162) abstract

Taking a closer look: A molecular-dynamics investigation of microscopic and apparent dynamic contact angles, JC Fernandez-Toledano and TD Blake and J De Coninck, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 587, 311-323 (2021). (DOI: 10.1016/j.jcis.2020.12.013) abstract

The MolSSI Driver Interface Project: A framework for standardized, on- the-fly interoperability between computational molecular sciences codes, TA Barnes and E Marin-Rimoldi and S Ellis and TD Crawford, COMPUTER PHYSICS COMMUNICATIONS, 261, 107688 (2021). (DOI: 10.1016/j.cpc.2020.107688) abstract

Material removal and surface evolution of single crystal silicon during ion beam polishing, H Xiao and YF Dai and J Duan and Y Tian and J Li, APPLIED SURFACE SCIENCE, 544, 148954 (2021). (DOI: 10.1016/j.apsusc.2021.148954) abstract

Molecular dynamics simulation and experimental investigation of tribological behavior of nanodiamonds in aqueous suspensions, R Mirzaamiri and S Akbarzadeh and S Ziaei-Rad and DG Shin and DE Kim, TRIBOLOGY INTERNATIONAL, 156, 106838 (2021). (DOI: 10.1016/j.triboint.2020.106838) abstract

On the lubrication of rough copper surfaces with graphene, JJ Bian and L Nicola, TRIBOLOGY INTERNATIONAL, 156, 106837 (2021). (DOI: 10.1016/j.triboint.2020.106837) abstract

Comparison study on surface and thermo-chemical properties of PFPE lubricants on DLC film through MD simulations, JA Song and S Talukder and SM Rahman and YN Jung and CD Yeo, TRIBOLOGY INTERNATIONAL, 156, 106835 (2021). (DOI: 10.1016/j.triboint.2020.106835) abstract

Molecular insight into flow resistance of choline chloride/urea confined in ionic model nanoslits, YM Zhang and YJ You and QW Gao and C Zhang and SS Wang and Y Qin and YD Zhu and XH Lu, FLUID PHASE EQUILIBRIA, 533, 112934 (2021). (DOI: 10.1016/j.fluid.2020.112934) abstract

On the role of the amphiphobic surface properties in droplet wetting behaviors via molecular dynamics simulation, H Dong and Y Zhou and C Zheng and JP Zhou, APPLIED SURFACE SCIENCE, 544, 148916 (2021). (DOI: 10.1016/j.apsusc.2020.148916) abstract

The effect of irradiation conditions on generation of defects and their clusters, II Novoselov and DI Savin and AV Yanilkin, JOURNAL OF NUCLEAR MATERIALS, 546, 152762 (2021). (DOI: 10.1016/j.jnucmat.2020.152762) abstract

Enhanced self-healing of irradiation defects near a Ni-graphene interface by damaged graphene: Insights from atomistic modeling, H Huang and XB Tang and K Xie and Q Peng, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 151, 109909 (2021). (DOI: 10.1016/j.jpcs.2020.109909) abstract

Direct observation of layer-stacking and oriented wrinkles in multilayer hexagonal boron nitride, LX Chen and K Elibol and HF Cai and CX Jiang and WH Shi and C Chen and HS Wang and XJ Wang and XJ Mu and C Li and K Watanabe and T Taniguchi and YF Guo and JC Meyer and HM Wang, 2D MATERIALS, 8, 024001 (2021). (DOI: 10.1088/2053-1583/abd41e) abstract

Properties of nuclear pastas, JA Lopez and CO Dorso and G Frank, FRONTIERS OF PHYSICS, 16, 24301 (2021). (DOI: 10.1007/s11467-020-1004-2) abstract

Thermal capillary wave growth and surface roughening of nanoscale liquid films, Y Zhang and JE Sprittles and DA Lockerby, JOURNAL OF FLUID MECHANICS, 915, A135 (2021). (DOI: 10.1017/jfm.2021.164) abstract

Charge Regulation Effects in Nanoparticle Self-Assembly, T Curk and E Luijten, PHYSICAL REVIEW LETTERS, 126, 138003 (2021). (DOI: 10.1103/PhysRevLett.126.138003) abstract

Simulations of Ionic Liquids Confined in Surface-Functionalized Nanoporous Carbons: Implications for Energy Storage, E Lahrar and I Deroche and CM Ghimbeu and P Simon and C Merlet, ACS APPLIED NANO MATERIALS, 4, 4007-4015 (2021). (DOI: 10.1021/acsanm.1c00342) abstract

From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape, K Kowalski and R Bair and NP Bauman and JS Boschen and EJ Bylaska and J Daily and WA de Jong and T Dunning and N Govind and RJ Harrison and M Keceli and K Keipert and S Krishnamoorthy and S Kumar and E Mutlu and B Palmer and A Panyala and B Peng and RM Richard and TP Straatsma and P Sushko and EF Valeev and M Valiev and HJJ van Dam and JM Waldrop and DB Williams-Young and C Yang and M Zalewski and TL Windus, CHEMICAL REVIEWS, 121, 4962-4998 (2021). (DOI: 10.1021/acs.chemrev.0c00998) abstract

Monte-Carlo Simulations of Soft Matter Using SIMONA: A Review of Recent Applications, M Penaloza-Amion and E Sedghamiz and M Kozlowska and C Degitz and C Possel and W Wenzel, FRONTIERS IN PHYSICS, 9, 635959 (2021). (DOI: 10.3389/fphy.2021.635959) abstract

Molecular dynamics study on the co-doping effect of Al2O3 and fluorine to reduce Rayleigh scattering of silica glass, S Urata and N Nakamura and T Tada and H Hosono, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 5001-5015 (2021). (DOI: 10.1111/jace.17774) abstract

Shock wave propagation through air: a reactive molecular dynamics study, S Pal and N Mitra, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 477, 20200676 (2021). (DOI: 10.1098/rspa.2020.0676) abstract

Atomistic scale behaviors of crack propagation in nanocrystalline bcc iron, ZF Zhao and FL Chu and YG Wei, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 809, 140948 (2021). (DOI: 10.1016/j.msea.2021.140948) abstract

Elevated-temperature high-strength h-BN-doped Al2014 and Al7075 composites: Experimental and theoretical insights, S Corthay and KL Firestein and DG Kvashnin and MK Kutzhanov and AT Matveev and AM Kovalskii and DV Leybo and DV Golberg and DV Shtansky, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 809, 140969 (2021). (DOI: 10.1016/j.msea.2021.140969) abstract

Petrophysics of Kerogens Based on Realistic Structures, S Alafnan, ACS OMEGA, 6, 9549-9558 (2021). (DOI: 10.1021/acsomega.1c00018) abstract

Designer Core-Shell Nanoparticles as Polymer Foam Cell Nucleating Agents: The Impact of Molecularly Engineered Interfaces, SQ Liu and S de Beer and KM Batenburg and H Gojzewski and J Duvigneau and GJ Vancso, ACS APPLIED MATERIALS & INTERFACES, 13, 17034-17045 (2021). (DOI: 10.1021/acsami.1c00569) abstract

Routes to cubic ice through heterogeneous nucleation, MB Davies and M Fitzner and A Michaelides, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2025245118 (2021). (DOI: 10.1073/pnas.2025245118) abstract

Bond switching is responsible for nanoductility in zeolitic imidazolate framework glasses, T To and SS Sorensen and YZ Yue and MM Smedskjaer, DALTON TRANSACTIONS, 50, 6126-6132 (2021). (DOI: 10.1039/d1dt00096a) abstract

The coalescence of Cu nanoparticles with different interfacial lattice structures: A molecular dynamics study, JC Cao and LL Li and C Zhang, MODERN PHYSICS LETTERS B, 35, 2150149 (2021). (DOI: 10.1142/S0217984921501499) abstract

Unveiling correlation between alpha(2) relaxation and yielding behavior in metallic glasses, ZY Zhou and Q Chen and Y Sun and HB Yu, PHYSICAL REVIEW B, 103, 094117 (2021). (DOI: 10.1103/PhysRevB.103.094117) abstract

Modified embedded-atom method potentials for the plasticity and fracture behaviors of unary fcc metals, ZH Aitken and V Sorkin and ZG Yu and S Chen and ZX Wu and YW Zhang, PHYSICAL REVIEW B, 103, 094116 (2021). (DOI: 10.1103/PhysRevB.103.094116) abstract

Ion Association and Electrolyte Structure at Surface Films in Lithium- Ion Batteries, JR Pinca and WG Duborg and R Jorn, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 7054-7066 (2021). (DOI: 10.1021/acs.jpcc.1c00393) abstract

Machine learning for reparameterization of four-site water models: TIP4P-BG and TIP4P-BGT, HF Ye and J Wang and YG Zheng and HW Zhang and Z Chen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 10164-10173 (2021). (DOI: 10.1039/d0cp05831a) abstract

A structural study and its relation to dynamic heterogeneity in a polymer glass former, C Balbuena and MM Gianetti and ER Soule, SOFT MATTER, 17, 3503-3512 (2021). (DOI: 10.1039/d0sm02065f) abstract

Adsorption of constitutional isomers of cyclic monoterpenes on hydroxylated silica surfaces, LB Huang and ES Frank and S Riahi and DJ Tobias and VH Grassian, JOURNAL OF CHEMICAL PHYSICS, 154, 124703 (2021). (DOI: 10.1063/5.0042467) abstract

Phase behavior of polymer-nanorod composites: A comparative study using PRISM theory and molecular dynamics simulations, U Erigi and U Dhumal and M Tripathy, JOURNAL OF CHEMICAL PHYSICS, 154, 124903 (2021). (DOI: 10.1063/5.0038186) abstract

Assessing the derivation of time parameters from branched polymer coarse-grain model, G Clavier and R Blaak and A Dequidt and F Goujon and J Devemy and B Latour and S Garruchet and N Martzel and E Munch and P Malfreyt, JOURNAL OF CHEMICAL PHYSICS, 154, 124901 (2021). (DOI: 10.1063/5.0039843) abstract

Collective behavior of thermophoretic dimeric active colloids in three- dimensional bulk, M Wagner and S Roca-Bonet and M Ripoll, EUROPEAN PHYSICAL JOURNAL E, 44, 43 (2021). (DOI: 10.1140/epje/s10189-021-00043-8) abstract

Interfacial Engineering Promoting Electrosynthesis of Ammonia over Mo/Phosphotungstic Acid with High Performance, WR Liao and L Qi and YL Wang and JY Qin and GY Liu and SJ Liang and HY He and LL Jiang, ADVANCED FUNCTIONAL MATERIALS, 31, 2009151 (2021). (DOI: 10.1002/adfm.202009151) abstract

Violations of Jeffery's theory in the dynamics of nanographene in shear flow, S Gravelle and C Kamal and L Botto, PHYSICAL REVIEW FLUIDS, 6, 034303 (2021). (DOI: 10.1103/PhysRevFluids.6.034303) abstract

Carbon Deposition and Permeation on Nickel Surfaces in Operando Conditions: A Theoretical Study, TY Lei and JT Mao and XC Liu and AD Pathak and S Shetty and AP van Bavel and L Xie and R Gao and PJ Ren and D Luo and QY Liu and W Ma and CL Xu and XD Wen, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 7166-7177 (2021). (DOI: 10.1021/acs.jpcc.0c11292) abstract

Stress relaxation in tunable gels, C Raffaelli and WG Ellenbroek, SOFT MATTER, 17, 10254-10262 (2021). (DOI: 10.1039/d1sm00091h) abstract

Block-Random Copolymer-Micellization-Mediated Formation of Polymeric Patches on Gold Nanoparticles, YQ Yang and CL Yi and XZ Duan and Q Wu and Y Zhang and J Tao and WH Dong and ZH Nie, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 143, 5060-5070 (2021). (DOI: 10.1021/jacs.1c00310) abstract

Diffusion mechanism of bound Schottky defect in magnesium oxide, S Mahmoud and P Carrez and ML Dos Reis and N Mousseau and P Cordier, PHYSICAL REVIEW MATERIALS, 5, 033609 (2021). (DOI: 10.1103/PhysRevMaterials.5.033609) abstract

Phase Transformation Dynamics in Sulfate-Loaded Lanthanide Triphosphonates. Proton Conductivity and Application as Fillers in PEMFCs, IR Salcedo and RMP Colodrero and M Bazaga-Garcia and M Lopez- Gonzalez and C del Rio and K Xanthopoulos and KD Demadis and GB Hix and AD Furasova and D Choquesillo-Lazarte and P Olivera-Pastor and A Cabeza, ACS APPLIED MATERIALS & INTERFACES, 13, 15279-15291 (2021). (DOI: 10.1021/acsami.1c01441) abstract

Flat bands, strains, and charge distribution in twisted bilayer h-BN, NR Walet and F Guinea, PHYSICAL REVIEW B, 103, 125427 (2021). (DOI: 10.1103/PhysRevB.103.125427) abstract

Dynamic lattice distortions driven by surface trapping in semiconductor nanocrystals, B Guzelturk and BL Cotts and D Jasrasaria and JP Philbin and DA Hanifi and BA Koscher and AD Balan and E Curling and M Zajac and S Park and N Yazdani and C Nyby and V Kamysbayev and S Fischer and Z Nett and XZ Shen and ME Kozina and MF Lin and AH Reid and SP Weathersby and RD Schaller and V Wood and XJ Wang and JA Dionne and DV Talapin and AP Alivisatos and A Salleo and E Rabani and AM Lindenberg, NATURE COMMUNICATIONS, 12, 1860 (2021). (DOI: 10.1038/s41467-021-22116-0) abstract

The spectrum of atomic excess free volume in grain boundaries, S Pal and KV Reddy and TT Yu and JW Xiao and C Deng, JOURNAL OF MATERIALS SCIENCE, 56, 11511-11528 (2021). (DOI: 10.1007/s10853-021-06028-4) abstract

Melting mechanism of Pt-Pd-Rh-Co high entropy alloy nanoparticle: An insight from molecular dynamics simulation, SP Ju and IJ Lee and HY Chen, JOURNAL OF ALLOYS AND COMPOUNDS, 858, 157681 (2021). (DOI: 10.1016/j.jallcom.2020.157681) abstract

Development of robust neural-network interatomic potential for molten salt, QJ Li and E Kucukbenli and S Lam and B Khaykovich and E Kaxiras and J Li, CELL REPORTS PHYSICAL SCIENCE, 2, 100359 (2021). (DOI: 10.1016/j.xcrp.2021.100359) abstract

Spin-lattice model for cubic crystals, P Nieves and J Tranchida and S Arapan and D Legut, PHYSICAL REVIEW B, 103, 094437 (2021). (DOI: 10.1103/PhysRevB.103.094437) abstract

Strong, Hydrostable, and Degradable Straws Based on Cellulose-Lignin Reinforced Composites, XZ Wang and QQ Xia and SS Jing and C Li and QY Chen and B Chen and ZQ Pang and B Jiang and WT Gan and G Chen and MJ Cui and LB Hu and T Li, SMALL, 17, 2008011 (2021). (DOI: 10.1002/smll.202008011) abstract

Strain rate dependency of dislocation plasticity, HD Fan and QY Wang and JA El-Awady and D Raabe and M Zaiser, NATURE COMMUNICATIONS, 12, 1845 (2021). (DOI: 10.1038/s41467-021-21939-1) abstract

Effects of Chain Length on the Structure and Dynamics of Semidilute Nanoparticle-Polymer Composites, AY Liu and H Emamy and JF Douglas and FW Starr, MACROMOLECULES, 54, 3041-3051 (2021). (DOI: 10.1021/acs.macromol.0c02500) abstract

System Size-Dependent Transport Properties in Materials of Nanoscale Dimension, RC Dutta and CC Zuluaga-Bedoya and SK Bhatia, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 6963-6974 (2021). (DOI: 10.1021/acs.jpcc.1c01043) abstract

DNA Detection with Single-Layer Ti3C2 MXene Nanopore, P Yadav and ZL Cao and AB Farimani, ACS NANO, 15, 4861-4869 (2021). abstract

Expanding carbon capture capacity: uncovering additional CO2 adsorption sites in imine-linked porous organic cages, ZJ Li and S Srebnik, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 10311-10320 (2021). (DOI: 10.1039/d0cp06708c) abstract

Understanding the linear relation between pop-in excursion length and critical force for spherical nanoindentation, N Zhou and KI Elkhodary and L Zhang and S Tang, PHILOSOPHICAL MAGAZINE, 101, 1343-1363 (2021). (DOI: 10.1080/14786435.2021.1902588) abstract

Crystal reorientation and plastic deformation of single-layer MoS2 and MoSe2 under uniaxial stress, AB Alencar and AB de Oliveira and H Chacham, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 125401 (2021). (DOI: 10.1088/1361-648X/abd5f5) abstract

Effects of light-ion low-fluence implantation on the pressure response of double-walled carbon nanotubes, GR Hearne and L Kapesi and RM Erasmus and SR Naidoo and R Warmbier, PHYSICAL REVIEW MATERIALS, 5, 033607 (2021). (DOI: 10.1103/PhysRevMaterials.5.033607) abstract

Phase stability of Au-Li binary systems studied using neural network potential, K Shimizu and EF Arguelles and WW Li and Y Ando and E Minamitani and S Watanabe, PHYSICAL REVIEW B, 103, 094112 (2021). (DOI: 10.1103/PhysRevB.103.094112) abstract

Heat transport and surface functionalization in nanocomposites of boron nitride nanotubes and polyethylene, YY Ren and Y Wu and B Xiao and K Wu and D Cubero, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 9604-9610 (2021). (DOI: 10.1039/d1cp00419k) abstract

Searching for Aquamelt Behavior among Silklike Biomimetics during Fibrillation under Flow, S Donets and O Guskova and JU Sommer, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 3238-3250 (2021). (DOI: 10.1021/acs.jpcb.1c00647) abstract

A thermomechanical comparative study on carbon and boron nitride nanotube-reinforced polymer composites, S Yang, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES (2021). (DOI: 10.1080/15376494.2021.1905916) abstract

Evolution of the Graphene Layer in Hybrid Graphene/Silicon Carbide Heterostructures upon Heating, HTT Nguyen and DTN Tranh, EUROPEAN PHYSICAL JOURNAL D, 75, 105 (2021). (DOI: 10.1140/epjd/s10053-021-00062-2) abstract

Theory of nonvolatile resistive switching in monolayer molybdenum disulfide with passive electrodes, S Mitra and A Kabiraj and S Mahapatra, NPJ 2D MATERIALS AND APPLICATIONS, 5, 33 (2021). (DOI: 10.1038/s41699-021-00209-0) abstract

A heat and force locating sensor with nanoscale precision: a knitted graphene sheet, N Wei and Z Li and ZH Li and C Zhang and CL Wang and JH Zhao and K Cai, NANOSCALE, 13, 5826-5833 (2021). (DOI: 10.1039/d0nr08829c) abstract

Efficient implementation of atom-density representations, F Musil and M Veit and A Goscinski and G Fraux and MJ Willatt and M Stricker and T Junge and M Ceriotti, JOURNAL OF CHEMICAL PHYSICS, 154, 114109 (2021). (DOI: 10.1063/5.0044689) abstract

Molecular dynamics simulations of the formation of Ag nanoparticles assisted by PVP, C Balbuena and MM Gianetti and ER Soule, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 6677-6684 (2021). (DOI: 10.1039/d1cp00211b) abstract

Molecular-dynamics simulations on the mesophase transition induced by oscillatory shear in imidazolium-based ionic liquid crystals, M Liu and H Shiba and HS Liu and HL Peng, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 6496-6508 (2021). (DOI: 10.1039/d0cp05677d) abstract

Evaluation of the work of adhesion at the interface between a surface- modified metal oxide and an organic solvent using molecular dynamics simulations, T Saito and E Shoji and M Kubo and T Tsukada and G Kikugawa and D Surblys, JOURNAL OF CHEMICAL PHYSICS, 154, 114703 (2021). (DOI: 10.1063/5.0040900) abstract

On the Gibbs-Thomson equation for the crystallization of confined fluids, L Scalfi and B Coasne and B Rotenberg, JOURNAL OF CHEMICAL PHYSICS, 154, 114711 (2021). (DOI: 10.1063/5.0044330) abstract

Deuteration and Polymers: Rich History with Great Potential, LW Li and J Jakowski and C Do and KL Hong, MACROMOLECULES, 54, 3555-3584 (2021). (DOI: 10.1021/acs.macromol.0c02284) abstract

Fast estimation on the pressure of detonation products of cyclotetramethylene tetranitramine through molecular dynamics simulations, LL Song and XY Huo and L Zhang and YJ Xie and ML Yang, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 35, 2150106 (2021). (DOI: 10.1142/S021797922150106X) abstract

Simulation of interaction behavior between dislocation and graphene during nanoindentation of graphene/aluminum matrix nanocomposites, RQ Han and HY Song and MR An and WW Li and JL Ma, ACTA PHYSICA SINICA, 70, 066201 (2021). (DOI: 10.7498/aps.70.20201591) abstract

Nature and Shape of Stacking Faults in 3C-SiC by Molecular Dynamics Simulations, L Barbisan and A Sarikov and A Marzegalli and F Montalenti and L Miglio, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 258, 2000598 (2021). (DOI: 10.1002/pssb.202000598) abstract

Structures and energetics of semicoherent interfaces of precipitates in hcp/bcc systems: A molecular dynamics study, JY Zhang and FZ Dai and ZP Sun and WZ Zhang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 67, 50-60 (2021). (DOI: 10.1016/j.jmst.2020.06.021) abstract

Universal Relation for Effective Interaction between Polymer-Grafted Nanoparticles, NK Hansoge and A Gupta and H White and A Giuntoli and S Keten, MACROMOLECULES, 54, 3052-3064 (2021). (DOI: 10.1021/acs.macromol.0c02600) abstract

Comparative Molecular Dynamics Study of the Roles of Anion-Cation and Cation-Cation Correlation in Cation Diffusion in Li2B12H12 and LiCB11H12, K Sau and T Ikeshoji and S Kim and S Takagi and SI Orimo, CHEMISTRY OF MATERIALS, 33, 2357-2369 (2021). (DOI: 10.1021/acs.chemmater.0c04473) abstract

Molecular Insights into the Correlation between Microstructure and Thermal Conductivity of Zeolitic Imidazolate Frameworks, RH Cheng and W Li and W Wei and J Huang and S Li, ACS APPLIED MATERIALS & INTERFACES, 13, 14141-14149 (2021). (DOI: 10.1021/acsami.0c21220) abstract

Binding Dynamics of Disordered Linker Histone H1 with a Nucleosomal Particle, H Wu and Y Dalal and GA Papoian, JOURNAL OF MOLECULAR BIOLOGY, 433, 166881 (2021). (DOI: 10.1016/j.jmb.2021.166881) abstract

Understanding Hypervelocity Sampling of Biosignatures in Space Missions, A Jaramillo-Botero and ML Cable and AE Hofmann and M Malaska and R Hodyss and J Lunine, ASTROBIOLOGY, 21, 421-442 (2021). (DOI: 10.1089/ast.2020.2301) abstract

Bayesian force fields from active learning for simulation of inter- dimensional transformation of stanene, Y Xie and J Vandermause and LX Sun and A Cepellotti and B Kozinsky, NPJ COMPUTATIONAL MATERIALS, 7, 40 (2021). (DOI: 10.1038/s41524-021-00510-y) abstract

Collective excitations and flat-band plasmon in twisted bilayer graphene near the magic angle, XH Kuang and Z Zhan and SJ Yuan, PHYSICAL REVIEW B, 103, 115431 (2021). (DOI: 10.1103/PhysRevB.103.115431) abstract

Stress Sensitivity for the Occurrence of Coalbed Gas Outbursts: A Reactive Force Field Molecular Dynamics Study, J Wang and QL Hou and FG Zeng and GJ Guo, ENERGY & FUELS, 35, 5801-5807 (2021). (DOI: 10.1021/acs.energyfuels.0c04201) abstract

Machine Learning Solvation Environments in Conductive Polymers: Application to ProDOT-2Hex with Solvent Swelling, IB Magdau and TF Miller, MACROMOLECULES, 54, 3377-3387 (2021). (DOI: 10.1021/acs.macromol.0c02132) abstract

Stable and Efficient Nanofilm Pure Evaporation on Nanopillar Surfaces, JH Pu and SK Wang and J Sun and W Wang and HS Wang, LANGMUIR, 37, 3731-3739 (2021). (DOI: 10.1021/acs.langmuir.1c00236) abstract

Effect of chain-penetration on ring shape for mixtures of rings and linear polymers, K Hagita and T Murashima, POLYMER, 218, 123493 (2021). (DOI: 10.1016/j.polymer.2021.123493) abstract

The microstructures and mechanical properties of nanocrystalline Li2SiO3: molecular dynamics simulations, YH Shen and Y Yu and XG Kong and J Deng and XF Tian and YJ Liang, RSC ADVANCES, 11, 9874-9879 (2021). (DOI: 10.1039/d0ra10770k) abstract

Predicting glass transition of amorphous polymers by application of cheminformatics and molecular dynamics simulations, A Karuth and A Alesadi and WJ Xia and B Rasulev, POLYMER, 218, 123495 (2021). (DOI: 10.1016/j.polymer.2021.123495) abstract

Bottom-up design toward dynamically robust polyurethane elastomers, AJ Hsieh and YCM Wu and WG Hu and JP Mikhail and D Veysset and SE Kooi and KA Nelson and GC Rutledge and TM Swager, POLYMER, 218, 123518 (2021). (DOI: 10.1016/j.polymer.2021.123518) abstract

Thermally conductive ultra-low-k dielectric layers based on two- dimensional covalent organic frameworks, AM Evans and A Giri and VK Sangwan and SN Xun and M Bartnof and CG Torres-Castanedo and HB Balch and MS Rahn and NP Bradshaw and E Vitaku and DW Burke and H Li and MJ Bedzyk and F Wang and JL Bredas and JA Malen and AJH McGaughey and MC Hersam and WR Dichtel and PE Hopkins, NATURE MATERIALS, 20, 1142-+ (2021). (DOI: 10.1038/s41563-021-00934-3) abstract

Understanding Electric Field-Dependent Structure Variation of Functional Ionic Liquids at the Electrode Interface, JY Qin and M Wang and YL Wang and CL Wang and YM Lu and F Huo and HY He, CHEMELECTROCHEM, 8, 1588-1595 (2021). (DOI: 10.1002/celc.202100135) abstract

Molecular Origin of Strain-Induced Chain Alignment in PDPP-Based Semiconducting Polymeric Thin Films, S Zhang and A Alesadi and GT Mason and KL Chen and G Freychet and L Galuska and YH Cheng and PBJS Onge and MU Ocheje and GR Ma and ZY Qian and S Dhakal and Z Ahmad and C Wang and YC Chiu and S Rondeau-Gagne and WJ Xia and XD Gu, ADVANCED FUNCTIONAL MATERIALS, 31, 2100161 (2021). (DOI: 10.1002/adfm.202100161) abstract

Study on structures, dynamics and mechanical properties of styrene butadiene rubber (SBR)/silica interfaces: A fully atomistic molecular dynamics, MY Zhou and J Liu and GY Hou and HB Yang and LQ Zhang, POLYMER, 218, 123523 (2021). (DOI: 10.1016/j.polymer.2021.123523) abstract

Identifying packing features of atoms with distinct dynamic behaviors in metallic glass by machine-learning method, YC Wu and WH Wang and PF Guan and HY Bai, SCIENCE CHINA-MATERIALS, 64, 1820-1826 (2021). (DOI: 10.1007/s40843-020-1626-3) abstract

Selection rules of twistronic angles in two-dimensional material flakes via dislocation theory, SZ Zhu and E Annevelink and P Pochet and HT Johnson, PHYSICAL REVIEW B, 103, 115427 (2021). (DOI: 10.1103/PhysRevB.103.115427) abstract

Carbon nanothreads enable remarkable enhancement in the thermal conductivity of polyethylene, HF Zhan and Y Zhou and G Zhang and JH Zhu and WH Zhang and CF Lu and YT Gu, NANOSCALE, 13, 6934-6943 (2021). (DOI: 10.1039/d1nr00356a) abstract

Quasi-continuous melting of model polymer monolayers prompts reinterpretation of polymer melting, RB Zhang and WS Fall and KW Hall and GA Gehring and XB Zeng and G Ungar, NATURE COMMUNICATIONS, 12, 1710 (2021). (DOI: 10.1038/s41467-021-21799-9) abstract

Nucleation and Evolution of Plasticity in Nanocrystalline Bcc-Iron under Shear Loading, KP Zolnikov and DS Kryzhevich and AV Korchuganov, RUSSIAN PHYSICS JOURNAL, 63, 1854-1860 (2021). (DOI: 10.1007/s11182-021-02243-3) abstract

Anisotropic shock responses of nanoporous Al by molecular dynamics simulations, X Tian and KP Ma and GY Ji and JZ Cui and Y Liao and MZ Xiang, PLOS ONE, 16, e0247172 (2021). (DOI: 10.1371/journal.pone.0247172) abstract

Is Ice Nucleation by Organic Crystals Nonclassical? An Assessment of the Monolayer Hypothesis of Ice Nucleation, AK Metya and V Molinero, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 143, 4607-4624 (2021). (DOI: 10.1021/jacs.0c12012) abstract

PRISMS-Fatigue computational framework for fatigue analysis in polycrystalline metals and alloys, M Yaghoobi and KS Stopka and A Lakshmanan and V Sundararaghavan and JE Allison and DL McDowell, NPJ COMPUTATIONAL MATERIALS, 7, 38 (2021). (DOI: 10.1038/s41524-021-00506-8) abstract

An assessment of SPH simulations of sudden expansion/contraction 3-D channel flows, F Sofos and E Chatzoglou and A Liakopoulos, COMPUTATIONAL PARTICLE MECHANICS (2021). (DOI: 10.1007/s40571-021-00396-z) abstract

Investigation of hydrogen adsorption behavior of graphene under varied conditions using a novel energy-centered method, N Luhadiya and SI Kundalwal and SK Sahu, CARBON LETTERS, 31, 655-666 (2021). (DOI: 10.1007/s42823-021-00236-3) abstract

A new model for dissipative particle dynamics boundary condition of walls with different wettabilities, YY Wang and JW She and ZW Zhou, APPLIED MATHEMATICS AND MECHANICS-ENGLISH EDITION, 42, 467-484 (2021). (DOI: 10.1007/s10483-021-2697-9) abstract

Molecular dynamics simulation of shock-induced microscopic bubble collapse, SP Zhan and HT Duan and L Pan and JS Tu and D Jia and T Yang and J Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 8446-8455 (2021). (DOI: 10.1039/d1cp00406a) abstract

Efficient approaches to solutions of partition function for condensed matters, BY Ning and LC Gong and TC Weng and XJ Ning, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 115901 (2021). (DOI: 10.1088/1361-648X/abd33b) abstract

Scaling Theory of Neutral Sequence-Specific Polyampholytes, AM Rumyantsev and NE Jackson and A Johner and JJ De Pablo, MACROMOLECULES, 54, 3232-3246 (2021). (DOI: 10.1021/acs.macromol.0c02515) abstract

dPOLY: Deep Learning of Polymer Phases and Phase Transition, D Bhattacharya and TK Patra, MACROMOLECULES, 54, 3065-3074 (2021). (DOI: 10.1021/acs.macromol.0c02655) abstract

A multiscale coarse-grained model of the SARS-CoV-2 virion, A Yu and AJ Pak and P He and V Monje-Galvan and L Casalino and Z Gaieb and AC Dommer and RE Amaro and GA Voth, BIOPHYSICAL JOURNAL, 120, 1097-1104 (2021). (DOI: 10.1016/j.bpj.2020.10.048) abstract

Influence of Trapezoidal Cavity on the Wettability of Hydrophobic Surface: A Molecular Dynamics Study, PY Wang and L He and XK Sun and HQ Lv and ZQ Wang, LANGMUIR, 37, 3575-3584 (2021). (DOI: 10.1021/acs.langmuir.0c03470) abstract

Effects of High and Low Salt Concentrations in Electrolytes at Lithium- Metal Anode Surfaces Using DFT-ReaxFF Hybrid Molecular Dynamics Method, Y Liu and QT Sun and PP Yu and Y Wu and L Xu and H Yang and M Xie and T Cheng and WA Goddard, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12, 2922-2929 (2021). (DOI: 10.1021/acs.jpclett.1c00279) abstract

Liquid Structure and Thermophysical Properties of Ternary Ni-Fe-Co Alloys Explored by Molecular Dynamics Simulations and Electrostatic Levitation Experiments, JF Zhao and HP Wang and PF Zou and CH Zheng and MJ Lin and L Hu and B Wei, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 52, 1732-1748 (2021). (DOI: 10.1007/s11661-021-06185-w) abstract

Efficient facilitated transport PETIM dendrimer-PVA-PEG/PTFE composite flat-bed membranes for selective removal of CO2, S Kunalan and K Dey and PK Roy and V Velachi and PK Maiti and K Palanivelu and N Jayaraman, JOURNAL OF MEMBRANE SCIENCE, 622, 119007 (2021). (DOI: 10.1016/j.memsci.2020.119007) abstract

Diverse Phases of Carbonaceous Materials from Stochastic Simulations, S Monti and G Barcaro and WA Goddard and A Fortunelli, ACS NANO, 15, 6369-6385 (2021). (DOI: 10.1021/acsnano.0c08029) abstract

Probing Molecular Assembly of Small Organic Molecules during Meniscus- Guided Coating Using Experimental and Molecular Dynamics Approaches, SM Guthrie and Y Gao and KH Stone and BX Xu and G Giri, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 6269-6277 (2021). (DOI: 10.1021/acs.jpcc.0c10531) abstract

A multiscale simulation approach to grinding ferrous surfaces for process optimization, SJ Eder and S Leroch and PG Grutzmacher and T Spenger and H Heckes, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 194, 106186 (2021). (DOI: 10.1016/j.ijmecsci.2020.106186) abstract

A parameter to represent a local deformation mode and a fracture criterion based on the parameter in ordinary-state based peridynamics, T Kumagai, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 217, 40-47 (2021). (DOI: 10.1016/j.ijsolstr.2021.01.025) abstract

Tuning the mechanical properties of nanoglass-metallic glass composites with brick and mortar designs, SY Yuan and PS Branicio, SCRIPTA MATERIALIA, 194, 113639 (2021). (DOI: 10.1016/j.scriptamat.2020.113639) abstract

Solute softening and vacancy generation by diffusion-less dislocation climb in magnesium alloys, P Yi, SCRIPTA MATERIALIA, 194, 113692 (2021). (DOI: 10.1016/j.scriptamat.2020.113692) abstract

Grain boundary-mediated plasticity accommodating the cracking process in nanograined gold: In situ observations and simulations, XS Yang and SQ Yuan and H Fu and YJ Wang, SCRIPTA MATERIALIA, 194, 113693 (2021). (DOI: 10.1016/j.scriptamat.2020.113693) abstract

Mitigating the Hall-Petch breakdown in nanotwinned Cu by amorphous intergranular films, JW Xiao and C Deng, SCRIPTA MATERIALIA, 194, 113682 (2021). (DOI: 10.1016/j.scriptamat.2020.113682) abstract

Self-assembly of solid nanoclusters in molybdenum under gas ion implantation, C Sun and C Jiang and E Jossou and M Topsakal and SK Gill and LE Ecker and J Gan, SCRIPTA MATERIALIA, 194, 113651 (2021). (DOI: 10.1016/j.scriptamat.2020.113651) abstract

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The first order L-G phase transition in liquid Ag and Ag-Cu alloys is driven by deviatoric strain, Q An and WL Johnson and K Samwer and SL Corona and WA Goddard, SCRIPTA MATERIALIA, 194, 113695 (2021). (DOI: 10.1016/j.scriptamat.2020.113695) abstract

A Comprehensive Investigation on the Microstructure and Thermal Conductivity of CaO-Al2O3 Based Mold Slags: Equilibrium Molecular Dynamics Simulations, Z Wang and GH Wen and Q Liu and P Tang and WB Jiang and SH Huang, METALLURGICAL AND MATERIALS TRANSACTIONS B-PROCESS METALLURGY AND MATERIALS PROCESSING SCIENCE, 52, 1574-1581 (2021). (DOI: 10.1007/s11663-021-02124-7) abstract

Molecular dynamics simulation of phonon thermal transport in nanotwinned diamond with a new optimized Tersoff potential, LP Shi and XL Ma and MW Li and YS Zhong and L Yang and WL Yin and XD He, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 8336-8343 (2021). (DOI: 10.1039/d1cp00399b) abstract

Porous Ionic Liquids: Structure, Stability, and Gas Absorption Mechanisms, J Avila and C Cervinka and PY Dugas and AAH Padua and MC Gomes, ADVANCED MATERIALS INTERFACES, 8, 2001982 (2021). (DOI: 10.1002/admi.202001982) abstract

Hybrid diffusive-displacive helium outgassing in Cu/Nb multilayer composites, R Gao and MM Jin and QJ Li and KP So and LF Zhang and XP Wang and QF Fang and C Sun and L Shao and J Li, SCRIPTA MATERIALIA, 194, 113706 (2021). (DOI: 10.1016/j.scriptamat.2020.113706) abstract

Volume heterogeneity in liquid Cu near the dynamical crossover temperature T-a, MH Sun and XW Yao, JOURNAL OF NON-CRYSTALLINE SOLIDS, 556, 120559 (2021). (DOI: 10.1016/j.jnoncrysol.2020.120559) abstract

Accelerated rejuvenation in metallic glasses subjected to elastostatic compression along alternating directions, NV Priezjev, JOURNAL OF NON- CRYSTALLINE SOLIDS, 556, 120562 (2021). (DOI: 10.1016/j.jnoncrysol.2020.120562) abstract

A concurrent high strength and ductility of 3D gyroidal nanoporous metallic glasses, JJ Li and XD Hu and YH Zhang and CY Tian and GM Hu and S Liu and R Xia, JOURNAL OF NON-CRYSTALLINE SOLIDS, 556, 120567 (2021). (DOI: 10.1016/j.jnoncrysol.2020.120567) abstract

Patchy particle model of hydrated amorphous silica, S Kerisit and T Mahadevan and JC Du, JOURNAL OF NON-CRYSTALLINE SOLIDS, 556, 120555 (2021). (DOI: 10.1016/j.jnoncrysol.2020.120555) abstract

The roles of density and oxygen concentration on the structure of silica aerogel: Insight from an atomistic study, GL Zhang and XY Shi and SJ Qin and GQ Qin and HY Wu and YF Duan and GT Zhang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 556, 120666 (2021). (DOI: 10.1016/j.jnoncrysol.2021.120666) abstract

Interaction mechanism of an edge dislocation with a void in Fe-Ni-Cr concentrated solid-solution alloy, YK Dou and H Cao and XF He and J Gao and JL Cao and W Yang, JOURNAL OF ALLOYS AND COMPOUNDS, 857, 157556 (2021). (DOI: 10.1016/j.jallcom.2020.157556) abstract

Enhancing the loading and swelling capacity of cellulose crystal through difunctional and multifunctional epoxy crosslinkers and the effects on the elasticity and plasticity: A computational study, AA Adeniyi and J Conradie and R Fukae and M Yoshimura and K Nishinari and OS Lawal, JOURNAL OF MOLECULAR STRUCTURE, 1228, 129436 (2021). (DOI: 10.1016/j.molstruc.2020.129436) abstract

Panorama of "fuzz" growth on tungsten surface under He irradiation, WW Zhang and PH Shi and BD Yao and L Wu and XY Wu and LQ Shi and YX Wang, APPLIED SURFACE SCIENCE, 542, 148543 (2021). (DOI: 10.1016/j.apsusc.2020.148543) abstract

Glass fiber-epoxy interactions in the presence of silane: A molecular dynamics study, SC Chowdhury and R Prosser and TW Sirk and RM Elder and JW Gillespie, APPLIED SURFACE SCIENCE, 542, 148738 (2021). (DOI: 10.1016/j.apsusc.2020.148738) abstract

Molecular insight of flow property for gas-water mixture (CO2/CH4-H2O) in shale organic matrix, L Zhang and QB Li and C Liu and Y Liu and SY Cai and SK Wang and QL Cheng, FUEL, 288, 119720 (2021). (DOI: 10.1016/j.fuel.2020.119720) abstract

Sub-to-supercritical properties and inhomogeneity of JP-10 using molecular dynamics simulation, YT Wang and SY Gong and L Li and GZ Liu, FUEL, 288, 119696 (2021). (DOI: 10.1016/j.fuel.2020.119696) abstract

Simulations of the IR and Raman spectra of water confined in amorphous silica slit pores, HS Senanayake and JA Greathouse and AG Ilgen and WH Thompson, JOURNAL OF CHEMICAL PHYSICS, 154, 104503 (2021). (DOI: 10.1063/5.0040739) abstract

Mechanical hydrolysis imparts self-destruction of water molecules under steric confinement, E Hosseini and M Zakertabrizi and AH Korayem and P Carbone and A Esfandiar and R Shahsavari, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 5999-6008 (2021). (DOI: 10.1039/d0cp06186g) abstract

A dissipative particle dynamics model for studying dynamic phenomena in colloidal rod suspensions, YW Liu and A Widmer-Cooper, JOURNAL OF CHEMICAL PHYSICS, 154, 104120 (2021). (DOI: 10.1063/5.0041285) abstract

Superheating and melting mechanisms of YBa2Cu3O7-x surfaces, SM Huang and YY Chen and X Yao and ZH Jin, JOURNAL OF APPLIED PHYSICS, 129, 105302 (2021). (DOI: 10.1063/5.0033084) abstract

Structural and Dynamical Coupling in Solvent-Free Polymer Brushes Elucidated by Molecular Dynamics Simulations, YY Chang and HY Yu, LANGMUIR, 37, 3331-3345 (2021). (DOI: 10.1021/acs.langmuir.0c03422) abstract

Quantitative Kinetic Model of CO2 Absorption in Aqueous Tertiary Amine Solvents, X Rozanska and E Wimmer and F de Meyer, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 61, 1814-1824 (2021). (DOI: 10.1021/acs.jcim.0c01386) abstract

Tailoring Antifouling Properties of Nanocarriers via Entropic Collision of Polymer Grafting, SJ Li and XH Shi, ACS NANO, 15, 5725-5734 (2021). (DOI: 10.1021/acsnano.1c01173) abstract

Theoretical prediction on the redox potentials of rare-earth ions by deep potentials, J Zhao and WS Liang and GM Lu, IONICS, 27, 2079-2088 (2021). (DOI: 10.1007/s11581-021-03988-0) abstract

Machine Learning Force Fields, OT Unke and S Chmiela and HE Sauceda and M Gastegger and I Poltaysky and KT Schutt and A Tkatchenko and KR Muller, CHEMICAL REVIEWS, 121, 10142-10186 (2021). (DOI: 10.1021/acs.chemrev.0c01111) abstract

How Crystallization Affects the Oriented Attachment of Silver Nanocrystals, GM Faccin and ZS Pereira and EZ da Silva, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 6812-6820 (2021). (DOI: 10.1021/acs.jpcc.0c10321) abstract

A Hotspot's Better Half: Non-Equilibrium Intra-Molecular Strain in Shock Physics, BW Hamilton and MP Kroonblawd and CY Li and A Strachan, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12, 2756-2762 (2021). (DOI: 10.1021/acs.jpclett.1c00233) abstract

Atomistic Simulation on the Mechanical Properties of Diffusion Bonded Zr-Cu Metallic Glasses with Oxidized Interfaces, T Li and GP Zheng, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 52, 1939-1946 (2021). (DOI: 10.1007/s11661-021-06204-w) abstract

Decoding the physical principles of two-component biomolecular phase separation, YJ Zhang and B Xu and BG Weiner and Y Meir and NS Wingreen, ELIFE, 10, e62403 (2021). (DOI: 10.7554/eLife.62403) abstract

Atomic-level breakdown of Green-Kubo relations provides new insight into the mechanisms of thermal conduction, L Manjunatha and H Takamatsu and JJ Cannon, SCIENTIFIC REPORTS, 11, 5597 (2021). (DOI: 10.1038/s41598-021-84446-9) abstract

Atomistic simulation of displacement damage and effective nonionizing energy loss in InAs, NJ Chen and DH Huang and ER Heller and DA Cardimona and F Gao, PHYSICAL REVIEW MATERIALS, 5, 033603 (2021). (DOI: 10.1103/PhysRevMaterials.5.033603) abstract

Theoretical formation of carbon nanomembranes under realistic conditions using classical molecular dynamics, J Ehrens and F Gayk and P Vorndamme and T Heitmann and N Biere and D Anselmetti and XH Zhang and A Golzhauser and J Schnack, PHYSICAL REVIEW B, 103, 115416 (2021). (DOI: 10.1103/PhysRevB.103.115416) abstract

Effect of Surface Type on the Flow Characteristics in Shale Nanopores, SY Zhan and YL Su and MJ Lu and MY Cai and JG Fu and ZP Liu and KY Wang and Q Han, GEOFLUIDS, 2021, 6641922 (2021). (DOI: 10.1155/2021/6641922) abstract

Molecular dynamics simulation of evaporation of R32 on the solid surface, XX Deng and ZZ Li and WJ Li, MODERN PHYSICS LETTERS B, 35, 2150133 (2021). (DOI: 10.1142/S0217984921501335) abstract

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On the Mechanical Properties of Popgraphene-Based Nanotubes: a Reactive Molecular Dynamics Study, WHS Brandao and AL Aguiar and LA Ribeiro and DS Galvao and JM De Sousa, CHEMPHYSCHEM, 22, 701-707 (2021). (DOI: 10.1002/cphc.202000840) abstract

Stacking fault and transformation-induced plasticity in nanocrystalline high-entropy alloys, JW Xiao and N Wu and O Ojo and C Deng, JOURNAL OF MATERIALS RESEARCH, 36, 2705-2714 (2021). (DOI: 10.1557/s43578-021-00140-6) abstract

Seipin accumulates and traps diacylglycerols and triglycerides in its ring-like structure, V Zoni and R Khaddaj and I Lukmantara and W Shinoda and HY Yang and R Schneiter and S Vanni, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2017205118 (2021). (DOI: 10.1073/pnas.2017205118) abstract

Nonequilibrium dynamics and action at a distance in transcriptionally driven DNA supercoiling, YAG Fosado and D Michieletto and CA Brackley and D Marenduzzo, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e1905215118 (2021). (DOI: 10.1073/pnas.1905215118) abstract

Polymer-Water Interaction Enabled Intelligent Moisture Regulation in Hydrogels, YX Liu and XW Liu and B Duan and ZH Yu and T Cheng and LY Yu and L Liu and K Liu, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12, 2587-2592 (2021). (DOI: 10.1021/acs.jpclett.1c00034) abstract

Molecular Dynamics Simulations Study on the Shear Viscosity, Density, and Equilibrium Interfacial Tensions of CO2 + Brines and Brines + CO2 + n-Decane Systems, A Aminian and B ZareNezhad, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 2707-2718 (2021). (DOI: 10.1021/acs.jpcb.0c10883) abstract

Predicting orientation-dependent plastic susceptibility from static structure in amorphous solids via deep learning, Z Fan and E Ma, NATURE COMMUNICATIONS, 12, 1506 (2021). (DOI: 10.1038/s41467-021-21806-z) abstract

Cure Behavior Changes and Compression of Carbon Nanotubes in Aerospace Grade Bismaleimide-Carbon Nanotube Sheet Nanocomposites, MH Kirmani and G Sachdeva and R Pandey and GM Odegard and R Liang and S Kumar, ACS APPLIED NANO MATERIALS, 4, 2476-2485 (2021). (DOI: 10.1021/acsanm.0c03013) abstract

Fatigue and its effect on the mechanical and thermal transport properties of polycrystalline graphene, S Zhang and J Zhang, JOURNAL OF MATERIALS SCIENCE, 56, 10367-10381 (2021). (DOI: 10.1007/s10853-021-05953-8) abstract

Facile Fabrication of Subnanopores in Graphene under Ion Irradiation: Molecular Dynamics Simulations, SH Su and JM Xue, ACS APPLIED MATERIALS & INTERFACES, 13, 12366-12374 (2021). (DOI: 10.1021/acsami.0c22288) abstract

Effective Enhancement of a Carbon Nanothread on the Mechanical Properties of the Polyethylene Nanocomposite, CK Li and Y Zhou and HF Zhan and JS Bai and YT Gu, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 5781-5792 (2021). (DOI: 10.1021/acs.jpcc.0c10583) abstract

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Solute-adsorption enhanced heterogeneous nucleation: the effect of Cu adsorption on alpha-Al nucleation at the sapphire substrate, SD Ma and ZH Dong and NF Zong and T Jing and HB Dong, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 5270-5282 (2021). (DOI: 10.1039/d0cp06000c) abstract

Characterization of the mechanical properties of van der Waals heterostructures of stanene adsorbed on graphene, hexagonal boron- nitride and silicon carbide, MH Rahman and EH Chowdhury and DA Redwan and S Mitra and S Hong, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 5244-5253 (2021). (DOI: 10.1039/d0cp06426b) abstract

Anisotropic mass transport using ionic liquid crystalline electrolytes to suppress lithium dendrite growth, D Gopalakrishnan and S Alkatie and A Cannon and S Rajendran and NK Thangavel and N Bhagirath and EM Ryan and LMR Arava, SUSTAINABLE ENERGY & FUELS, 5, 1488-1497 (2021). (DOI: 10.1039/d0se01547d) abstract

Self-diffusion scalings in dense granular flows, R Artoni and M Larcher and JT Jenkins and P Richard, SOFT MATTER, 17, 2596-2602 (2021). (DOI: 10.1039/d0sm01846e) abstract

Sliding dynamics of multi-rings on a semiflexible polymer in polyncatenanes, K Li and YX Wang and FC Guo and LL He and LX Zhang, SOFT MATTER, 17, 2557-2567 (2021). (DOI: 10.1039/d0sm02084b) abstract

Cavity molecular dynamics simulations of vibrational polariton-enhanced molecular nonlinear absorption, TE Li and A Nitzan and JE Subotnik, JOURNAL OF CHEMICAL PHYSICS, 154, 094124 (2021). (DOI: 10.1063/5.0037623) abstract

Deep potential generation scheme and simulation protocol for the Li10GeP2S12-type superionic conductors, JX Huang and LF Zhang and H Wang and JB Zhao and J Cheng and E Weinan, JOURNAL OF CHEMICAL PHYSICS, 154, 094703 (2021). (DOI: 10.1063/5.0041849) abstract

The importance of specifically adsorbed ions for electrokinetic phenomena: Bridging the gap between experiments and MD simulations, MF Dopke and R Hartkamp, JOURNAL OF CHEMICAL PHYSICS, 154, 094701 (2021). (DOI: 10.1063/5.0038161) abstract

Aqueous films on pore surfaces mediate adsorption and transport of gases through crowded nanopores, A Phan and A Striolo, JOURNAL OF CHEMICAL PHYSICS, 154, 094706 (2021). (DOI: 10.1063/5.0039973) abstract

How is CO2 absorbed into a deep eutectic solvent?, V Alizadeh and L Esser and B Kirchner, JOURNAL OF CHEMICAL PHYSICS, 154, 094503 (2021). (DOI: 10.1063/5.0038093) abstract

Breaking atomic-level ordering via biaxial strain in functional oxides: A DFT study, K Rawat and DD Fong and DS Aidhy, JOURNAL OF APPLIED PHYSICS, 129, 095301 (2021). (DOI: 10.1063/5.0039420) abstract

N-terminal acetylation modestly enhances phase separation and reduces aggregation of the low-complexity domain of RNA-binding protein fused in sarcoma, AS Bock and AC Murthy and WS Tang and N Jovic and F Shewmaker and J Mittal and NL Fawzi, PROTEIN SCIENCE, 30, 1337-1349 (2021). (DOI: 10.1002/pro.4029) abstract

Comparative investigation of shear-band evolution using discrete and continuum-based particle methods, YC Su and T Sewell and Z Chen, ACTA GEOTECHNICA, 16, 2337-2354 (2021). (DOI: 10.1007/s11440-021-01150-8) abstract

Computational design of shape memory polymer nanocomposites, YR Sliozberg and M Kroger and TC Henry and S Datta and BD Lawrence and AJ Hall and A Chattopadhyay, POLYMER, 217, 123476 (2021). (DOI: 10.1016/j.polymer.2021.123476) abstract

Modeling short-chain branched polyethylenes in dilute solution under variable solvent quality conditions: Basic configurational properties, WG Zhang and F Vargas-Lara and SV Orski and KL Beers and JF Douglas, POLYMER, 217, 123429 (2021). (DOI: 10.1016/j.polymer.2021.123429) abstract

Atomistic study on the anomalous temperature-dependent dynamic tensile strength of ice under shock loading, YY Chen and KL Xiao and JZ Yue and QY Yin and XQ Wu and CG Huang, PHILOSOPHICAL MAGAZINE, 101, 1289-1304 (2021). (DOI: 10.1080/14786435.2021.1895443) abstract

Scaling behavior of stiffness and strength of hierarchical network nanomaterials, S Shi and Y Li and BN Ngo-Dinh and J Markmann and J Weissmuller, SCIENCE, 371, 1026-+ (2021). (DOI: 10.1126/science.abd9391) abstract

Temperature dependent mechanical properties of graphene based carbon honeycombs under tension and compression, JB Hu and JX Zhou and AB Zhang and LJ Yi and J Wang, PHYSICS LETTERS A, 391, 127130 (2021). (DOI: 10.1016/j.physleta.2020.127130) abstract

The Impact of Interlayer Rotation on Thermal Transport Across Graphene/Hexagonal Boron Nitride van der Waals Heterostructure, WJ Ren and YL Ouyang and PF Jiang and CQ Yu and J He and J Chen, NANO LETTERS, 21, 2634-2641 (2021). (DOI: 10.1021/acs.nanolett.1c00294) abstract

Fluorocarbon-Functionalized Superhydrophobic Metal-Organic Framework: Enhanced CO2 Uptake via Photoinduced Postsynthetic Modification, A Hazra and S Bonakala and SA Adalikwu and S Balasubramanian and TK Maji, INORGANIC CHEMISTRY, 60, 3823-3833 (2021). (DOI: 10.1021/acs.inorgchem.0c03575) abstract

Modeling the nanoindentation response of silicate glasses by peridynamic simulations, YZ Cao and M Kazembeyki and LW Tang and NMA Krishnan and MM Smedskjaer and CG Hoover and M Bauchy, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 3531-3544 (2021). (DOI: 10.1111/jace.17720) abstract

Yttrium Oxide (Y2O3) Nanoparticle Crystallization in Gas-Phase Synthesis: A Molecular Dynamics Study, CY Liu and YY Zhang and SQ Li, ENERGY & FUELS, 35, 5281-5290 (2021). (DOI: 10.1021/acs.energyfuels.0c04090) abstract

Strain-Induced Growth of Twisted Bilayers during the Coalescence of Monolayer MoS2 Crystals, YL Yu and GS Jung and CZ Liu and YC Lin and CM Rouleau and M Yoon and G Eres and G Duscher and K Xiao and S Irle and AA Puretzky and DB Geohegan, ACS NANO, 15, 4504-4517 (2021). (DOI: 10.1021/acsnano.0c08516) abstract

Salt Activity Coefficient and Chain Statistics in Poly(ethylene oxide)Based Electrolytes, C Fang and WS Loo and R Wang, MACROMOLECULES, 54, 2873-2881 (2021). (DOI: 10.1021/acs.macromol.0c01850) abstract

Length of mucin-like domains enhances cell-Ebola virus adhesion by increasing binding probability, XY Cui and N Lapinski and XH Zhang and A Jagota, BIOPHYSICAL JOURNAL, 120, 781-790 (2021). (DOI: 10.1016/j.bpj.2021.01.025) abstract

Molecular origin of viscoelasticity in mineralized collagen fibrils, M Milazzo and A David and GS Jung and S Danti and MJ Buehler, BIOMATERIALS SCIENCE, 9, 3390-3400 (2021). (DOI: 10.1039/d0bm02003f) abstract

How Small Is Too Small for the Capillarity Theory?, AB Almeida and SV Buldyrev and AM Alencar and N Giovambattista, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 5335-5348 (2021). (DOI: 10.1021/acs.jpcc.0c11140) abstract

Quantifying Impact of Intrinsic Flexibility on Molecular Adsorption in Zeolites, ASS Daou and JM Findley and HJ Fang and SE Boulfelfel and PI Ravikovitch and DS Sholl, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 5296-5305 (2021). (DOI: 10.1021/acs.jpcc.0c09952) abstract

Switching between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction between 7-Hydroxyquinoline and Formate, MA Codescu and M Weiss and M Brehm and O Kornilov and D Sebastiani and ETJ Nibbering, JOURNAL OF PHYSICAL CHEMISTRY A, 125, 1845-1859 (2021). (DOI: 10.1021/acs.jpca.0c10191) abstract

Mechanics of cellulose nanopaper using a scalable coarse-grained modeling scheme, U Ray and ZQ Pang and T Li, CELLULOSE, 28, 3359-3372 (2021). (DOI: 10.1007/s10570-021-03740-x) abstract

Metastable-solid phase diagrams derived from polymorphic solidification kinetics, B Sadigh and L Zepeda-Ruiz and JL Belof, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2017809118 (2021). (DOI: 10.1073/pnas.2017809118) abstract

Nanoscale Phononic Analog of the Ranque-Hilsch Vortex Tube, LM Sandonas and AR Mendez and R Gutierrez and G Cuniberti and V Mujica, PHYSICAL REVIEW APPLIED, 15, 034008 (2021). (DOI: 10.1103/PhysRevApplied.15.034008) abstract

Density functional theory calculations on the adsorption and degradation characteristics of ronidazole on the TiO2 surface, Y Chen and DH Xu and S Zhang and RL Tan and LC Li and XY Liu, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 121, e26648 (2021). (DOI: 10.1002/qua.26648) abstract

Impact of Cathodic Electric Double Layer Composition on the Performance of Aprotic Li-O-2 Batteries, VV Isaev and AV Sergeev and TK Zakharchenko and DM Itkis and A Gross and LV Yashina, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 168, 030520 (2021). (DOI: 10.1149/1945-7111/abe6ec) abstract

Enhancement of Heavy Oil Recovery with High CO2 Injection Rates in Silica Nanochannel, S Zhang and YY Zhang and XF Sun, LITHOSPHERE, 2021, 3363280 (2021). (DOI: 10.2113/2021/3363280) abstract

AutoPas in ls1 mardyn: Massively parallel particle simulations with node-level auto-tuning*, S Seckler and F Gratl and M Heinen and J Vrabec and HJ Bungartz and P Neumann, JOURNAL OF COMPUTATIONAL SCIENCE, 50, 101296 (2021). (DOI: 10.1016/j.jocs.2020.101296) abstract

Fracture mechanics of polycrystalline beryllium oxide nanosheets: A theoretical basis, MZ Dehaghani and A Salmankhani and AH Mashhadzadeh and S Habibzadeh and O Abida and MR Saeb, ENGINEERING FRACTURE MECHANICS, 244, 107552 (2021). (DOI: 10.1016/j.engfracmech.2021.107552) abstract

Understanding the Impedance of CNOs-Graphene hybrid electrode through both experimental and simulated electrochemical impedance spectrum, K Ma and BY Qin and XW Wang, ELECTROCHIMICA ACTA, 371, 137839 (2021). (DOI: 10.1016/j.electacta.2021.137839) abstract

Deposited Mono-component Cu Metallic Glass: A Molecular Dynamics Study, Y Yu, MATERIALS TODAY COMMUNICATIONS, 26, 102083 (2021). (DOI: 10.1016/j.mtcomm.2021.102083) abstract

Tensile mechanical performance of Al/Ni dissimilar metals bonded by self-propagating exothermic reaction based on molecular dynamics simulation, JC Li and Y Wang and XT Huang and C Zhang and JQ Ren and XF Lu and FL Tang and HT Xue, MATERIALS TODAY COMMUNICATIONS, 26, 102079 (2021). (DOI: 10.1016/j.mtcomm.2021.102079) abstract

Graph prolongation convolutional networks: explicitly multiscale machine learning on graphs with applications to modeling of cytoskeleton, CB Scott and E Mjolsness, MACHINE LEARNING-SCIENCE AND TECHNOLOGY, 2, 015009 (2021). (DOI: 10.1088/2632-2153/abb6d2) abstract

The influence of sorbitol doping on aggregation and electronic properties of PEDOT:PSS: a theoretical study, P Friederich and S Leon and JD Perea and LM Roch and A Aspuru-Guzik, MACHINE LEARNING-SCIENCE AND TECHNOLOGY, 2, 01LT01 (2021). (DOI: 10.1088/2632-2153/ab983b) abstract

Mechanical properties of colloidal calcium-silicate-hydrate gel with different gel-pore ionic solutions: A mesoscale study, YL Yaphary and F Sanchez and D Lau and CS Poon, MICROPOROUS AND MESOPOROUS MATERIALS, 316, 110944 (2021). (DOI: 10.1016/j.micromeso.2021.110944) abstract

Structure and dynamics of water in TiO2 nano slits: The influence of interfacial interactions and pore sizes, MJ Wei and Y Wang, CHINESE JOURNAL OF CHEMICAL ENGINEERING, 31, 67-74 (2021). (DOI: 10.1016/j.cjche.2020.10.028) abstract

Natural gas density under extremely high pressure and high temperature: Comparison of molecular dynamics simulation with corresponding state model, LC Jin and YM He and GB Zhou and QH Chang and LL Huang and XR Wu, CHINESE JOURNAL OF CHEMICAL ENGINEERING, 31, 2-9 (2021). (DOI: 10.1016/j.cjche.2020.07.043) abstract

On the Mechanism of Melting in Simple Metals, RA Konchakov and AS Makarov and AS Aronin and NP Kobelev and VA Khonik, JETP LETTERS, 113, 345-351 (2021). (DOI: 10.1134/S0021364021050064) abstract

On the origin of kinking in layered crystalline solids, G Plummer and H Rathod and A Srivastava and M Radovic and T Ouisse and M Yildizhan and POA Persson and K Lambrinou and MW Barsoum and GJ Tucker, MATERIALS TODAY, 43, 45-52 (2021). (DOI: 10.1016/j.mattod.2020.11.014) abstract

Revealing twinning from triple lines in nanocrystalline copper via molecular dynamics simulation and experimental observation, SL Liu and J Yin and YH Zhao, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 11, 342-350 (2021). (DOI: 10.1016/j.jmrt.2021.01.033) abstract

Multiscale Smoothed Particle Hydrodynamics Model Development for Simulating Preferential Flow Dynamics in Fractured Porous Media, E Shigorina and F Rudiger and AM Tartakovsky and M Sauter and J Kordilla, WATER RESOURCES RESEARCH, 57, e2020WR027323 (2021). (DOI: 10.1029/2020WR027323) abstract

Origins of low lattice thermal conductivity in 2D carbon allotropes, HC Dong and ZB Zhang and ZH Feng and J Kang and DY Wu and Q Wang and JH Li and R Su, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 11, 1982-1990 (2021). (DOI: 10.1016/j.jmrt.2021.02.032) abstract

Optical and Transport Properties of Metal-Oil Nanofluids for Thermal Solar Industry: Experimental Characterization, Performance Assessment, and Molecular Dynamics Insights, I Carrillo-Berdugo and P Estelle and E Sani and L Mercatelli and R Grau-Crespo and D Zorrilla and J Navas, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 9, 4194-4205 (2021). (DOI: 10.1021/acssuschemeng.1c00053) abstract

A Multi-Scale Approach for Phase Field Modeling of Ultra-Hard Ceramic Composites, JD Clayton and M Guziewski and JP Ligda and RB Leavy and J Knap, MATERIALS, 14, 1408 (2021). (DOI: 10.3390/ma14061408) abstract

Failure of the Asphalt-Aggregate Interface under Tensile Stress: Insight from Molecular Dynamics, Z Du and XY Zhu and F Li and SQ Zhou and ZW Dai, JOURNAL OF MATERIALS IN CIVIL ENGINEERING, 33, 04021008 (2021). (DOI: 10.1061/(ASCE)MT.1943-5533.0003601) abstract

CuO-containing oil-based nanofluids for concentrating solar power: An experimental and computational integrated insight, E Torres and I Carrillo-Berdugo and D Zorrilla and J Sanchez-Marquez and J Navas, JOURNAL OF MOLECULAR LIQUIDS, 325, 114643 (2021). (DOI: 10.1016/j.molliq.2020.114643) abstract

The effects of CaO and FeO on the structure and properties of aluminosilicate system: A molecular dynamics study, SF Ma and KJ Li and JL Zhang and CH Jiang and ZS Bi and MM Sun and ZM Wang and HT Li, JOURNAL OF MOLECULAR LIQUIDS, 325, 115106 (2021). (DOI: 10.1016/j.molliq.2020.115106) abstract

Structural and transport properties of TiO2-SiO2-mgO-CaO system through molecular dynamics simulations, HL Fan and RX Wang and HM Duan and DF Chen and ZF Xu, JOURNAL OF MOLECULAR LIQUIDS, 325, 115226 (2021). (DOI: 10.1016/j.molliq.2020.115226) abstract

Interfacial molecular layering enhances specific heat of nanofluids: Evidence from molecular dynamics, I Carrillo-Berdugo and R Grau-Crespo and D Zorrilla and J Navas, JOURNAL OF MOLECULAR LIQUIDS, 325, 115217 (2021). (DOI: 10.1016/j.molliq.2020.115217) abstract

Non-uniform self-folding of impure graphene, M Li and LX Che and FW Li and ZQ Guan and Z Kang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 193, 106158 (2021). (DOI: 10.1016/j.ijmecsci.2020.106158) abstract

Size effects of specific heat and elastic modulus on thermoelastic damping of geometrically nonlinear beam, S Dixit and AK Gaonkar, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 193, 106159 (2021). (DOI: 10.1016/j.ijmecsci.2020.106159) abstract

Molecular dynamics study on friction property between fused silica and SiC mold in high temperature molding, Y Wu and B Zou and L Li, MATERIALS TODAY COMMUNICATIONS, 26, 101878 (2021). (DOI: 10.1016/j.mtcomm.2020.101878) abstract

Molecular dynamics simulation of strengthening of nanocrystalline Cu alloyed with Zr, CD Wu and HX Li, MATERIALS TODAY COMMUNICATIONS, 26, 101963 (2021). (DOI: 10.1016/j.mtcomm.2020.101963) abstract

Molecular dynamics simulation of nanocrack propagation mechanism of polycrystalline titanium under tension deformation in nanoscale, JY Li and LG Dong and HC Xie and WQ Meng and XM Zhang and JR Zhang and WH Zhao, MATERIALS TODAY COMMUNICATIONS, 26, 101837 (2021). (DOI: 10.1016/j.mtcomm.2020.101837) abstract

Tuning shear mechanical properties and tensile strength anisotropy of monolayer black phosphorene: A molecular dynamics study, SM Hatam-Lee and H Peer-Mohammadi and A Rajabpour, MATERIALS TODAY COMMUNICATIONS, 26, 101796 (2021). (DOI: 10.1016/j.mtcomm.2020.101796) abstract

Research on the nanocutting mechanism of Ni-Fe-Cr-based superalloys: Conventional cutting versus UEVC, P Zhang and XC Zhang and X Yu and YQ Wang, MATERIALS TODAY COMMUNICATIONS, 26, 101795 (2021). (DOI: 10.1016/j.mtcomm.2020.101795) abstract

Body-centered-cubic to face-centered-cubic phase transformation of iron under compressive loading along 100 direction, HX Xie and T Ma and T Yu and FX Yin, MATERIALS TODAY COMMUNICATIONS, 26, 101961 (2021). (DOI: 10.1016/j.mtcomm.2020.101961) abstract

Structural evolution of aluminum hydride nanoparticles in water using ReaxFF molecular dynamics method, L Song and FQ Zhao and SY Xu and CC Ye and XH Ju, MATERIALS TODAY COMMUNICATIONS, 26, 101804 (2021). (DOI: 10.1016/j.mtcomm.2020.101804) abstract

Predicting the temperature dependence of self-diffusion behavior in Ni- Cr alloys via molecular dynamics, P Simonnin and DK Schreiber and KM Rosso, MATERIALS TODAY COMMUNICATIONS, 26, 101982 (2021). (DOI: 10.1016/j.mtcomm.2020.101982) abstract

Compound influence of topological defects and heteroatomic inclusions on the mechanical properties of SWCNTs, A Roy and KK Gupta and S Naskar and T Mukhopadhyay and S Dey, MATERIALS TODAY COMMUNICATIONS, 26, 102021 (2021). (DOI: 10.1016/j.mtcomm.2021.102021) abstract

Deformation inhomogeneity at the crack tip of polycrystalline copper, A Rajput and SK Paul, MATERIALS TODAY COMMUNICATIONS, 26, 101781 (2021). (DOI: 10.1016/j.mtcomm.2020.101781) abstract

Dislocation core energies of the 0 degrees perfect, 60 degrees perfect, 30 degrees partial, and 90 degrees partial dislocations in CdTe, HgTe, and ZnTe: A molecular statics and elasticity theory analysis, N Hew and D Spagnoli and L Faraone, MATERIALS TODAY COMMUNICATIONS, 26, 101949 (2021). (DOI: 10.1016/j.mtcomm.2020.101949) abstract

The fracture behavior of non-stoichiometric gadolinia-doped ceria solid electrolytes using molecular dynamics simulations, TY Guan and ZQ Yang and Y Sun and YZ Liu and YH Jing and WF Guo, MATERIALS TODAY COMMUNICATIONS, 26, 101793 (2021). (DOI: 10.1016/j.mtcomm.2020.101793) abstract

Effect of nanoscale defects on the thermal conductivity of graphene, MN Esfahani and M Jabbari and YB Xu and C Soutis, MATERIALS TODAY COMMUNICATIONS, 26, 101856 (2021). (DOI: 10.1016/j.mtcomm.2020.101856) abstract

Atomistic study on helium-to-vacancy ratio of neutron irradiation induced helium bubbles during nucleation and growth in alpha-Fe, JY Shi and LL Li and L Peng and F Gao and JJ Huang, NUCLEAR MATERIALS AND ENERGY, 26, 100940 (2021). (DOI: 10.1016/j.nme.2021.100940) abstract

Molecular Insight into the Deformation of Single Crystal Copper Loaded by High-Speed Shock Wave, CJ Zhang and B Fang and JL Meng and JR Cao and YP Zhao and T Lu, METALS, 11, 446 (2021). (DOI: 10.3390/met11030446) abstract

Coupling Molecular Dynamics and Micromechanics for the Assessment of Friction and Damage Accumulation in Diamond-Like Carbon Thin Films under Lubricated Sliding Contacts, TJ Hakala and K Holmberg and A Laukkanen, LUBRICANTS, 9, 30 (2021). (DOI: 10.3390/lubricants9030030) abstract

Molecular Dynamics Simulation of Diffusion and O-2 Dissolution in Water Using Four Water Molecular Models, LH Fan and Y Wang and K Jiao, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 168, 034520 (2021). (DOI: 10.1149/1945-7111/abf060) abstract

Formation of Interstitial Dislocation Loops by Irradiation in Alpha- Iron under Strain: A Molecular Dynamics Study, MB Salman and ME Kilic and MJ Banisalman, CRYSTALS, 11, 317 (2021). (DOI: 10.3390/cryst11030317) abstract

Repeated Laser Shock-Wave Adhesion Test for Metallic Coatings: Adhesion Durability and Its Mechanism Studied by Molecular Dynamics Simulation, K Kanamori and S Toriumi and Y Kimoto and A Yonezu, COATINGS, 11, 291 (2021). (DOI: 10.3390/coatings11030291) abstract

Catalyst-Mediated Enhancement of Carbon Nanotube Textiles by Laser Irradiation: Nanoparticle Sweating and Bundle Alignment, TS Gspann and A Kaniyoor and W Tan and PA Kloza and JS Bulmer and J Mizen and G Divitini and J Terrones and D Tune and JD Cook and FR Smail and JA Elliott, CATALYSTS, 11, 368 (2021). (DOI: 10.3390/catal11030368) abstract

Locomotion of Self-Excited Vibrating and Rotating Objects in Granular Environments, P Liu and XW Ran and Q Cheng and WH Tang and JY Zhou and R Blumenfeld, APPLIED SCIENCES-BASEL, 11, 2054 (2021). (DOI: 10.3390/app11052054) abstract

From elastic excitations to macroscopic plasticity in metallic glasses, D Sopu and X Yuan and F Moitzi and F Spieckermann and X Bian and J Eckert, APPLIED MATERIALS TODAY, 22, 100958 (2021). (DOI: 10.1016/j.apmt.2021.100958) abstract

Deformation-induced crystalline-to-amorphous phase transformation in a CrMnFeCoNi high-entropy alloy, H Wang and DK Chen and XH An and Y Zhang and SJ Sun and YZ Tian and ZF Zhang and AG Wang and JQ Liu and M Song and SP Ringer and T Zhu and XZ Liao, SCIENCE ADVANCES, 7, eabe3105 (2021). (DOI: 10.1126/sciadv.abe3105) abstract

Reconstruction of moire lattices in twisted transition metal dichalcogenide bilayers, I Maity and PK Maiti and HR Krishnamurthy and M Jain, PHYSICAL REVIEW B, 103, L121102 (2021). (DOI: 10.1103/PhysRevB.103.L121102) abstract

Fracture Toughness Estimation of Single-Crystal Aluminum at Nanoscale, W Velilla-Diaz and L Ricardo and A Palencia and HR Zambrano, NANOMATERIALS, 11, 680 (2021). (DOI: 10.3390/nano11030680) abstract

Thermal transport by electrons and ions in warm dense aluminum: A combined density functional theory and deep potential study, QR Liu and JY Li and MH Chen, MATTER AND RADIATION AT EXTREMES, 6, 026902 (2021). (DOI: 10.1063/5.0030123) abstract

Origin of different thermal cycling effects in Fe80P20 and Ni60Nb40 metallic glasses, Y Tang and HF Zhou and XD Wang and QP Cao and DX Zhang and JZ Jiang, MATERIALS TODAY PHYSICS, 17, 100349 (2021). (DOI: 10.1016/j.mtphys.2021.100349) abstract

Universal nature of the saddle states of structural excitations in metallic glasses, J Ding and L Li and N Wang and L Tian and M Asta and RO Ritchie and T Egami, MATERIALS TODAY PHYSICS, 17, 100359 (2021). (DOI: 10.1016/j.mtphys.2021.100359) abstract

Hyperuniformity in cyclically driven glasses, S Mitra and ADS Parmar and P Leishangthem and S Sastry and G Foffi, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, 2021, 033203 (2021). (DOI: 10.1088/1742-5468/abdeb0) abstract

Transient dynamics of soft particle glasses in startup shear flow. Part I: Microstructure and time scales, F Khabaz and BF Di Dio and M Cloitre and RT Bonnecaze, JOURNAL OF RHEOLOGY, 65, 241-255 (2021). (DOI: 10.1122/8.0000165) abstract

Wall slip and bulk yielding in soft particle suspensions, GR Jung and SM Fielding, JOURNAL OF RHEOLOGY, 65, 199-212 (2021). (DOI: 10.1122/8.0000171) abstract

Molecular simulation of polyether amines intercalation into Na- montmorillonite interlayer as clay-swelling inhibitors, H Mao and Y Huang and JZ Luo and MS Zhang, APPLIED CLAY SCIENCE, 202, 105991 (2021). (DOI: 10.1016/j.clay.2021.105991) abstract

Molecular Modeling and Simulation of Polymer Nanocomposites with Nanorod Fillers, SZ Lu and ZJ Wu and A Jayaraman, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 2435-2449 (2021). (DOI: 10.1021/acs.jpcb.1c00097) abstract

Computational property predictions of Ta-Nb-Hf-Zr high-entropy alloys, S Mishra and S Maiti and B Rai, SCIENTIFIC REPORTS, 11, 4815 (2021). (DOI: 10.1038/s41598-021-84260-3) abstract

Molecular Dynamics Simulations and Theoretical Model for Engineering Tensile Properties of Single-and Multi-Walled Carbon Nanotubes, K Shirasu and S Kitayama and F Liu and G Yamamoto and T Hashida, NANOMATERIALS, 11, 795 (2021). (DOI: 10.3390/nano11030795) abstract

Molecular Understanding of Electrochemical-Mechanical Responses in Carbon-Coated Silicon Nanotubes during Lithiation, C Feng and SY Liu and JJ Li and MY Li and SY Cheng and C Chen and TL Shi and ZR Tang, NANOMATERIALS, 11, 564 (2021). (DOI: 10.3390/nano11030564) abstract

Localization model description of the interfacial dynamics of crystalline Cu and Cu64Zr36 metallic glass nanoparticles, G Mahmud and H Zhang and JF Douglas, EUROPEAN PHYSICAL JOURNAL E, 44, 33 (2021). (DOI: 10.1140/epje/s10189-021-00022-z) abstract

Effect of Rare Earth Elements on Stability and Sintering Resistance of Tetragonal Zirconia for Advanced Thermal Barrier Coatings, H Yi and JW Che and GY Liang and XY Liu, CRYSTALS, 11, 287 (2021). (DOI: 10.3390/cryst11030287) abstract

Efficacy of the radial pair potential approximation for molecular dynamics simulations of dense plasmas, LJ Stanek and RC Clay and MWC Dharma-wardana and MA Wood and KRC Beckwith and MS Murillo, PHYSICS OF PLASMAS, 28, 032706 (2021). (DOI: 10.1063/5.0040062) abstract

The change in the wetting regime of a nanodroplet on a substrate with varying wettability: A molecular dynamics investigation, M Foroutan and F Esmaeilian and MT Rad, PHYSICS OF FLUIDS, 33, 032017 (2021). (DOI: 10.1063/5.0040140) abstract

Lattice-based J integral for a steadily moving dislocation, H Kim and S Kim and SY Kim, INTERNATIONAL JOURNAL OF PLASTICITY, 138, 102949 (2021). (DOI: 10.1016/j.ijplas.2021.102949) abstract

A multiscale approach for modeling metal laser welding, K Badawy and J Syarif, AIP ADVANCES, 11, 035308 (2021). (DOI: 10.1063/5.0043764) abstract

Comparison of water nanodroplet properties on different graphite-based substrates, M Goswami and N Kumar and YZ Li and O Rios and DO Akamo and J Hirschey and TJ LaClair and KR Gluesenkamp, AIP ADVANCES, 11, 035009 (2021). (DOI: 10.1063/5.0042414) abstract

Compressed cylindrical shell with a rigid core and a gap, HCF Chiang and HH Li and TM Hong, AIP ADVANCES, 11, 035012 (2021). (DOI: 10.1063/5.0030066) abstract

An atomistically-informed phase-field model for quantifying the effect of hydrogen on the evolution of dislocations in FCC metals, ZQ Zheng and JW Chen and YX Zhu and L Zhao and MS Huang and S Liang and ZH Li, INTERNATIONAL JOURNAL OF PLASTICITY, 138, 102937 (2021). (DOI: 10.1016/j.ijplas.2021.102937) abstract

Stress-dependence of dislocation dissociation, nucleation and annihilation in elastically anisotropic Cu, TW He and YZ Ji and YM Qi and LQ Chen and ML Feng, INTERNATIONAL JOURNAL OF PLASTICITY, 138, 102927 (2021). (DOI: 10.1016/j.ijplas.2021.102927) abstract

Effect of plasticity on nanoscale wear of third-body particles, JQ Hu and FP Yuan and XM Liu and YG Wei, TRIBOLOGY INTERNATIONAL, 155, 106739 (2021). (DOI: 10.1016/j.triboint.2020.106739) abstract

Rate dependence and anisotropy of SiC response to ramp and wave-free quasi-isentropic compression, WH Li and EN Hahn and PS Branicio and XH Yao and XQ Zhang and B Feng and TC Germann, INTERNATIONAL JOURNAL OF PLASTICITY, 138, 102923 (2021). (DOI: 10.1016/j.ijplas.2020.102923) abstract

Hard, transparent, sp(3)-containing 2D phase formed from few-layer graphene under compression, LGP Martins and DL Silva and JS Smith and AY Lu and C Su and M Hempel and C Occhialini and X Ji and R Pablo and RS Alencar and ACR Souza and AA Pinto and AB de Oliveira and RJC Batista and T Palacios and MSC Mazzoni and MJS Matos and R Comin and J Kong and LG Cancado, CARBON, 173, 744-757 (2021). (DOI: 10.1016/j.carbon.2020.11.038) abstract

The mechanical behavior and collapse of graphene-assembled hollow nanospheres under compression, YF Zhao and YS Zhao and F Wu and Y Zhao and YM Wang and C Sui and XD He and C Wang and HF Tan and C Wang, CARBON, 173, 600-608 (2021). (DOI: 10.1016/j.carbon.2020.11.040) abstract

Effect of incident angle on the microstructure proprieties of Cu thin film deposited on Si (001) substrate, H Mes-adi and K Saadouni and M Mazroui, THIN SOLID FILMS, 721, 138553 (2021). (DOI: 10.1016/j.tsf.2021.138553) abstract

Activity-Induced Collapse and Arrest of Active Polymer Rings, E Locatelli and V Bianco and P Malgaretti, PHYSICAL REVIEW LETTERS, 126, 097801 (2021). (DOI: 10.1103/PhysRevLett.126.097801) abstract

Wrinkle development in graphene sheets with patterned nano-protrusions: A molecular dynamics study, J Varillas and O Frank, CARBON, 173, 301-310 (2021). (DOI: 10.1016/j.carbon.2020.11.003) abstract

Study on staged work hardening mechanism of nickel-based single crystal alloy during atomic and close-to-atomic scale cutting, ZP Hao and ZZ Lou and YH Fan, PRECISION ENGINEERING-JOURNAL OF THE INTERNATIONAL SOCIETIES FOR PRECISION ENGINEERING AND NANOTECHNOLOGY, 68, 35-56 (2021). (DOI: 10.1016/j.precisioneng.2020.11.005) abstract

Moire pattern at graphene/Al (111) interface: Experiment and simulation, S Zhang and DJ He and P Huang and F Wang, MATERIALS & DESIGN, 201, 109509 (2021). (DOI: 10.1016/j.matdes.2021.109509) abstract

Chemical-Affinity Disparity and Exclusivity Drive Atomic Segregation, Short-Range Ordering, and Cluster Formation in High-Entropy Alloys, S Chen and ZH Aitken and S Pattamatta and ZX Wu and ZG Yu and R Banerjee and DJ Srolovitz and PK Liaw and YW Zhang, ACTA MATERIALIA, 206, 116638 (2021). (DOI: 10.1016/j.actamat.2021.116638) abstract

Stationary dislocation motion at stresses significantly below the Peierls stress: Example of shuffle screw and 60 degrees dislocations in silicon, H Chen and VI Levitas and LM Xiong and XC Zhang, ACTA MATERIALIA, 206, 116623 (2021). (DOI: 10.1016/j.actamat.2021.116623) abstract

Hierarchical fivefold symmetry in CuZr metallic glasses, MH Sun and CY Han and WY Yang and YK Lan, JOURNAL OF NON-CRYSTALLINE SOLIDS, 555, 120548 (2021). (DOI: 10.1016/j.jnoncrysol.2020.120548) abstract

The influence of CO2 and CH4 mixture on water wettability in organic rich shale nanopore Wei, W Yong and J Derksen and YF Zhou, JOURNAL OF NATURAL GAS SCIENCE AND ENGINEERING, 87, 103746 (2021). (DOI: 10.1016/j.jngse.2020.103746) abstract

Shockwave response of graphene aerogels: An all-atom simulation study, SP Patil and A Kulkarni and B Markert, COMPUTATIONAL MATERIALS SCIENCE, 189, 110252 (2021). (DOI: 10.1016/j.commatsci.2020.110252) abstract

Effect of voids on nanocrystalline gold ultrathin film, JL Liu and XF Fan and CZ Gu and YF Shi and DJ Singh and WT Zheng, COMPUTATIONAL MATERIALS SCIENCE, 189, 110255 (2021). (DOI: 10.1016/j.commatsci.2020.110255) abstract

Molecular dynamics simulation of nanoindentation on c-plane sapphire, JM Lin and F Jiang and XP Xu and J Lu and ZG Tian and QL Wen and XZ Lu, MECHANICS OF MATERIALS, 154, 103716 (2021). (DOI: 10.1016/j.mechmat.2020.103716) abstract

Influence of Particle Size Distribution on the Proportion of Stress- Transmitting Particles and Implications for Measures of Soil State, DY Liu and C O'Sullivan and JAH Carraro, JOURNAL OF GEOTECHNICAL AND GEOENVIRONMENTAL ENGINEERING, 147, 04020182 (2021). (DOI: 10.1061/(ASCE)GT.1943-5606.0002466) abstract

Generation and characterization of an improved carbon fiber model by molecular dynamics, LY Shi and M Sessim and MR Tonks and SR Phillpot, CARBON, 173, 232-244 (2021). (DOI: 10.1016/j.carbon.2020.11.011) abstract

A finite-volume method for fluctuating dynamical density functional theory, A Russo and SP Perez and MA Duran-Olivencia and P Yatsyshin and JA Carrillo and S Kalliadasis, JOURNAL OF COMPUTATIONAL PHYSICS, 428, 109796 (2021). (DOI: 10.1016/ abstract

A review of contact force models between nanoparticles in agglomerates, aggregates, and films, SC Endres and LC Ciacchi and L Madler, JOURNAL OF AEROSOL SCIENCE, 153, 105719 (2021). (DOI: 10.1016/j.jaerosci.2020.105719) abstract

New insights into interface interactions of CNT-reinforced epoxy nanocomposites, K Duan and L Li and F Wang and SH Liu and YJ Hu and XL Wang, COMPOSITES SCIENCE AND TECHNOLOGY, 204, 108638 (2021). (DOI: 10.1016/j.compscitech.2020.108638) abstract

Gelation mechanism and tribological performances of two-component cholesterol-based supramolecular gel lubricant, JY Zhang and LY Bao and QL Yu and ZF Ma and R Dong and CY Zhang and YY Bai and MR Cai and F Zhou and WM Liu, TRIBOLOGY INTERNATIONAL, 155, 106777 (2021). (DOI: 10.1016/j.triboint.2020.106777) abstract

Outstanding sintering resistance in pyrochlore-type La-2(Zr0.7Ce0.3)(2)O-7 for thermal barrier coatings material, JW Che and XZ Wang and XY Liu and GY Liang and SL Zhang, CERAMICS INTERNATIONAL, 47, 6996-7004 (2021). (DOI: 10.1016/j.ceramint.2020.11.050) abstract

Molecular Simulations of Electrotunable Lubrication: Viscosity and Wall Slip in Aqueous Electrolytes, C Seidl and JL Hormann and L Pastewka, TRIBOLOGY LETTERS, 69, 22 (2021). (DOI: 10.1007/s11249-020-01395-6) abstract

Ultrafast water evaporation through graphene membranes with subnanometer pores for desalination, XF Chen and YB Zhu and H Yu and JZ Liu and CD Easton and ZY Wang and YX Hu and ZL Xie and HA Wu and XW Zhang and D Li and HT Wang, JOURNAL OF MEMBRANE SCIENCE, 621, 118934 (2021). (DOI: 10.1016/j.memsci.2020.118934) abstract

Development of an angular-dependent potential for radiation damage study in Fe-Si solutions, BY Zhang and Y Wang and JC Chen and JH Li and WS Lai, JOURNAL OF NUCLEAR MATERIALS, 545, 152643 (2021). (DOI: 10.1016/j.jnucmat.2020.152643) abstract

Radiation damage behavior of amorphous SiOC polymer-derived ceramics: the role of in situ formed free carbon, HF Gao and HJ Wang and M Niu and L Su, JOURNAL OF NUCLEAR MATERIALS, 545, 152652 (2021). (DOI: 10.1016/j.jnucmat.2020.152652) abstract

MXE: A package for simulating long-term diffusive mass transport phenomena in nanoscale systems, JP Mendez and M Ponga, COMPUTER PHYSICS COMMUNICATIONS, 260, 107315 (2021). (DOI: 10.1016/j.cpc.2020.107315) abstract

Fast and robust algorithm for energy minimization of spin systems applied in an analysis of high temperature spin configurations in terms of skyrmion density, AV Ivanov and VM Uzdin and H Jonsson, COMPUTER PHYSICS COMMUNICATIONS, 260, 107749 (2021). (DOI: 10.1016/j.cpc.2020.107749) abstract

A feature-aware SPH for isotropic unstructured mesh generation, Z Ji and L Fu and XY Hu and N Adams, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 375, 113634 (2021). (DOI: 10.1016/j.cma.2020.113634) abstract

Head-on collision of binary nanodroplets on rough surfaces: Impact velocity dependent spreading dynamics, HR Ren and F Yang and C Li and C Deng, APPLIED SURFACE SCIENCE, 541, 148426 (2021). (DOI: 10.1016/j.apsusc.2020.148426) abstract

Effect of oxygen adsorption and oxidation on the strain state of Pd nanocrystals, B Mukherjee and A Flor and P Scardi, APPLIED SURFACE SCIENCE, 541, 148508 (2021). (DOI: 10.1016/j.apsusc.2020.148508) abstract

Nanospring from partly hydrogenated graphene ribbon: A molecular dynamics study, K Cai and X Li and J Shi and QH Qin, APPLIED SURFACE SCIENCE, 541, 148507 (2021). (DOI: 10.1016/j.apsusc.2020.148507) abstract

Performance optimization of core-shell HMX@(Al@GAP) aluminized explosives, CC Zeng and ZJ Yang and YS Wen and W He and JH Zhang and J Wang and C Huang and FY Gong, CHEMICAL ENGINEERING JOURNAL, 407, 126360 (2021). (DOI: 10.1016/j.cej.2020.126360) abstract

An atomistic model for predicting charge distribution in hexagonal boron nitride, YH Song and M Devel and Z Wang, PHYSICA E-LOW- DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 127, 114567 (2021). (DOI: 10.1016/j.physe.2020.114567) abstract

Enhancement of piezoelectric and flexoelectric response of boron nitride sheet superlattices via interface and defect engineering, SI Kundalwal and VK Choyal and V Choyal and SK Nevhal and N Luhadiya, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 127, 114563 (2021). (DOI: 10.1016/j.physe.2020.114563) abstract

Molecular dynamics simulation of transversely isotropic elastic properties of carbon nanocones, SS Taheri and MMS Fakhrabadi, PHYSICA SCRIPTA, 96, 035702 (2021). (DOI: 10.1088/1402-4896/abd5ed) abstract

Influences of grain size, alloy composition, and temperature on mechanical characteristics of Si100-xGex alloys during indentation process, VT Pham and TH Fang, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 123, 105568 (2021). (DOI: 10.1016/j.mssp.2020.105568) abstract

Multichain adsorption at fluid interfaces: Amphiphilic homopolymers vs copolymers, AA Glagoleva and VV Vasilevskaya, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 585, 408-419 (2021). (DOI: 10.1016/j.jcis.2020.11.083) abstract

Phase transitions of multi-component fuel droplets under sub- and supercritical conditions, YF Gong and GW Xiao and X Ma and KH Luo and SJ Shuai and HM Xu, FUEL, 287, 119516 (2021). (DOI: 10.1016/j.fuel.2020.119516) abstract

Modeling the Propagation of Salmonella within Bulk Almond Using Discrete Element Method Particle Simulation Technique, QJ Suehr and BP Marks and ET Ryser and S Jeong, JOURNAL OF FOOD ENGINEERING, 293, 110363 (2021). (DOI: 10.1016/j.jfoodeng.2020.110363) abstract

Dynamically consistent coarse-grain simulation model of chemically specific polymer melts via friction parameterization, LC Johnson and FR Phelan, JOURNAL OF CHEMICAL PHYSICS, 154, 084114 (2021). (DOI: 10.1063/5.0034910) abstract

Constructing many-body dissipative particle dynamics models of fluids from bottom-up coarse-graining, YN Han and J Jin and GA Voth, JOURNAL OF CHEMICAL PHYSICS, 154, 084122 (2021). (DOI: 10.1063/5.0035184) abstract

Enhanced Li-ion transport in divalent metal-doped Li2SnO3, YA Zulueta and MT Nguyen, DALTON TRANSACTIONS, 50, 3020-3026 (2021). (DOI: 10.1039/d0dt03860a) abstract

Unravelling thermal stress due to thermal expansion mismatch in metal- organic frameworks for methane storage, J Wieme and V Van Speybroeck, JOURNAL OF MATERIALS CHEMISTRY A, 9, 4898-4906 (2021). (DOI: 10.1039/d0ta09462e) abstract

Understanding extreme fast charge limitations in carbonate mixtures, A Mallarapu and VS Bharadwaj and S Santhanagopalan, JOURNAL OF MATERIALS CHEMISTRY A, 9, 4858-4869 (2021). (DOI: 10.1039/d0ta10166d) abstract

Effect of strain engineering on superlubricity in a double-walled carbon nanotube, JH Li and Y Peng and XQ Tang and Q Xu and LC Bai, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 4988-5000 (2021). (DOI: 10.1039/d0cp06052f) abstract

Computational assessment of the crystallization tendency of 1-ethyl-3-methylimidazolium ionic liquids, C Cervinka and V Stejfa, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 4951-4962 (2021). (DOI: 10.1039/d0cp06083f) abstract

Convergence behaviour of solvation shells in simulated liquids, J Kalayan and RH Henchman, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 4892-4900 (2021). (DOI: 10.1039/d0cp05903j) abstract

Role of initial stage nitridation on the mechanical properties of an alpha-Fe(100) nanofilm in NH3, Y Sun and H Wang and ZQ He and BJ Qiao and XF Chen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 4856-4864 (2021). (DOI: 10.1039/d0cp05747a) abstract

Homogeneous nucleation of carbon dioxide in supersonic nozzles II: molecular dynamics simulations and properties of nucleating clusters, R Halonen and V Tikkanen and B Reischl and KK Dingilian and BE Wyslouzil and H Vehkamaki, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 4517-4529 (2021). (DOI: 10.1039/d0cp05653g) abstract

Tip-induced flexoelectricity, polar vortices, and magnetic moments in ferroelastic materials, GM Lu and SZ Li and XD Ding and J Sun and EKH Salje, JOURNAL OF APPLIED PHYSICS, 129, 084104 (2021). (DOI: 10.1063/5.0039509) abstract

Fast dynamics in a model metallic glass-forming material, H Zhang and XY Wang and HB Yu and JF Douglas, JOURNAL OF CHEMICAL PHYSICS, 154, 084505 (2021). (DOI: 10.1063/5.0039162) abstract

Kinematics of slip-induced rotation for uniaxial shock or ramp compression, PG Heighway and JS Wark, JOURNAL OF APPLIED PHYSICS, 129, 085109 (2021). (DOI: 10.1063/5.0038557) abstract

Characterizing interface structure between crystalline and ion bombarded silicon by transmission electron microscopy and molecular dynamics simulations, AV Rumyantsev and NI Borgardt and AS Prikhodko and YA Chaplygin, APPLIED SURFACE SCIENCE, 540, 148278 (2021). (DOI: 10.1016/j.apsusc.2020.148278) abstract

Traction-separation response of bilayer graphene interfaces: The role of an intercalated single atomic layer of water molecules and hydroxyl groups, B Al-Muhit and F Sanchez, APPLIED SURFACE SCIENCE, 540, 148280 (2021). (DOI: 10.1016/j.apsusc.2020.148280) abstract

Structure and vibration spectra of strontium and magnesium oxalates at high pressure, IG Batyrev and P Cifligu and KA Pineda and SP Coleman and M Pravica, HIGH PRESSURE RESEARCH, 41, 52-64 (2021). (DOI: 10.1080/08957959.2021.1891229) abstract

Polymer modelling unveils the roles of heterochromatin and nucleolar organizing regions in shaping 3D genome organization in Arabidopsis thaliana, M Di Stefano and HW Nutzmann and MA Marti-Renom and D Jost, NUCLEIC ACIDS RESEARCH, 49, 1840-1858 (2021). (DOI: 10.1093/nar/gkaa1275) abstract

Nanopore Surfaces Control the Shale Gas Adsorption via Roughness and Layer-Accumulated Adsorption Potential: A Molecular Dynamics Study, K Gao and GJ Guo and MM Zhang and ZC Zhang and B Peng, ENERGY & FUELS, 35, 4893-4900 (2021). (DOI: 10.1021/acs.energyfuels.0c04322) abstract

Theoretical and Experimental Approach for Understanding the Interactions Among SiO2 Nanoparticles, CaCO3, and Xanthan Gum Components of Water-Based Mud, JV Clavijo and I Moncayo-Riascos and M Husein and SH Lopera and CA Franco and FB Cortes, ENERGY & FUELS, 35, 4803-4814 (2021). (DOI: 10.1021/acs.energyfuels.0c03898) abstract

Elucidation of Molybdenum Trioxide Sulfurization: Mechanistic Insights into Two-Dimensional Molybdenum Disulfide Growth, T Tsafack and SF Bartolucci and JA Maurer, JOURNAL OF PHYSICAL CHEMISTRY A, 125, 1809-1815 (2021). (DOI: 10.1021/acs.jpca.0c06964) abstract

A minimal model for structure, dynamics, and tension of monolayered cell colonies, D Sarkar and G Gompper and J Elgeti, COMMUNICATIONS PHYSICS, 4, 36 (2021). (DOI: 10.1038/s42005-020-00515-x) abstract

Thermal Decomposition of Tricresyl Phosphate on Ferrous Surfaces, A Khajeh and FH Bhuiyan and JE Mogonye and RA Pesce-Rodriguez and S Berkebile and A Martini, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 5076-5087 (2021). (DOI: 10.1021/acs.jpcc.0c10789) abstract

Enantiomeric Separation of Semiconducting Single-Walled Carbon Nanotubes by Acid Cleavable Chiral Polyfluorene, L Xu and M Valasek and F Hennrich and E Sedghamiz and M Penaloza-Amion and D Haussinger and W Wenzel and MM Kappes and M Mayor, ACS NANO, 15, 4699-4709 (2021). (DOI: 10.1021/acsnano.0c09235) abstract

Thermophysical Properties of Two-Component Mixtures of n-Nonylbenzene or 1,3,5-Triisopropylbenzene with n-Hexadecane or n-Dodecane at 0.1 MPa: Experimentally Measured Densities, Viscosities, and Speeds of Sound and Molecular Packing Modeled Using Molecular Dynamics Simulations, DJL Prak and JA Harrison and BH Morrow, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 66, 1442-1456 (2021). (DOI: 10.1021/acs.jced.0c01043) abstract

Unveiling the role of hydrogen on the creep behaviors of nanograined alpha-Fe via molecular dynamics simulations, XY Zhou and JH Zhu and HH Wu and XS Yang and SZ Wang and XP Mao, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 46, 9613-9629 (2021). (DOI: 10.1016/j.ijhydene.2020.12.115) abstract

Charge affinity and solvent effects in numerical simulations of ionic microgels, G Del Monte and F Camerin and A Ninarello and N Gnan and L Rovigatti and E Zaccarelli, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 084001 (2021). (DOI: 10.1088/1361-648X/abc4cb) abstract

A neural-network based framework of developing cross interaction in alloy embedded-atom method potentials: application to Zr-Nb alloy, B Lin and JC Wang and JJ Li and ZJ Wang, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 084004 (2021). (DOI: 10.1088/1361-648X/abcb69) abstract

How accurate for phonon models to predict the thermodynamics properties of crystals, LC Gong and BY Ning and C Ming and TC Weng and XJ Ning, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 085901 (2021). (DOI: 10.1088/1361-648X/abc975) abstract

Globular Polyampholytes: Structure and Translocation, NK Lee and Y Jung and A Johner and JF Joanny, MACROMOLECULES, 54, 2394-2411 (2021). (DOI: 10.1021/acs.macromol.0c02413) abstract

Uncovering the Role of Hole Traps in Promoting Hole Transfer from Multiexcitonic Quantum Dots to Molecular Acceptors, C Yan and D Weinberg and D Jasrasaria and MA Kolaczkowski and ZJ Liu and JP Philbin and AD Balan and Y Liu and AM Schwartzberg and E Rabani and AP Alivisatos, ACS NANO, 15, 2281-2291 (2021). (DOI: 10.1021/acsnano.0c08158) abstract

Colloidal Synthesis Path to 2D Crystalline Quantum Dot Superlattices, JC Ondry and JP Philbin and M Lostica and E Rabani and AP Alivisatos, ACS NANO, 15, 2251-2262 (2021). (DOI: 10.1021/acsnano.0c07202) abstract

A stable cathode-solid electrolyte composite for high-voltage, long- cycle-life solid-state sodium-ion batteries, EA Wu and S Banerjee and HM Tang and PM Richardson and JM Doux and J Qi and ZY Zhu and A Grenier and YX Li and EY Zhao and G Deysher and E Sebti and H Nguyen and R Stephens and G Verbist and KW Chapman and RJ Clement and A Banerjee and YS Meng and SP Ong, NATURE COMMUNICATIONS, 12, 1256 (2021). (DOI: 10.1038/s41467-021-21488-7) abstract

Automated discovery of a robust interatomic potential for aluminum, JS Smith and B Nebgen and N Mathew and J Chen and N Lubbers and L Burakovsky and S Tretiak and HA Nam and T Germann and S Fensin and K Barros, NATURE COMMUNICATIONS, 12, 1257 (2021). (DOI: 10.1038/s41467-021-21376-0) abstract

Molecular Dynamics Simulations of Lubricant Recycling in Porous Polyimide Retainers of Bearing, WB Chen and PZ Zhu and H Liang and WZ Wang, LANGMUIR, 37, 2426-2435 (2021). (DOI: 10.1021/acs.langmuir.0c03468) abstract

Nanoconfinement Effects on the Kapitza Resistance at Water-CNT Interfaces, S Alosious and SK Kannam and SP Sathian and BD Todd, LANGMUIR, 37, 2355-2361 (2021). (DOI: 10.1021/acs.langmuir.0c03298) abstract

Influence of load orientations with respect to twin boundaries on the deformation behaviors of high-entropy alloy nanocrystals, CY Liang and Q Zhang and YC Shao and YQ Bu and JB Liu and XY Li and HT Wang and W Yang, MRS BULLETIN, 46, 205-216 (2021). (DOI: 10.1557/s43577-021-00046-y) abstract

Conformation, and Charge Tunneling through Molecules in SAMs, L Belding and SE Root and Y Li and J Park and M Baghbanzadeh and E Rojas and PF Pieters and HJ Yoon and GM Whitesides, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 143, 3481-3493 (2021). (DOI: 10.1021/jacs.0c12571) abstract

Generation mechanism of irregular microstructures on the machined surface in single-point diamond turning, YB Chen and J Xiong and GQ Zhang, INTERNATIONAL JOURNAL OF ADVANCED MANUFACTURING TECHNOLOGY, 113, 2701-2714 (2021). (DOI: 10.1007/s00170-021-06789-x) abstract

Development of ReaxFF Reactive Force Field for Aqueous Iron-Sulfur Clusters with Applications to Stability and Reactivity in Water, E Moerman and D Furman and DJ Wales, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 61, 1204-1214 (2021). (DOI: 10.1021/acs.jcim.0c01292) abstract

Ion Dissociation Dynamics in an Aqueous Premelting Layer, SP Niblett and DT Limmer, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 2174-2181 (2021). (DOI: 10.1021/acs.jpcb.0c11286) abstract

Surface-Phonon-Induced Rotational Dissipation for Nanoscale Solid-State Gears, HH Lin and A Croy and R Gutierrez and G Cuniberti, PHYSICAL REVIEW APPLIED, 15, 024053 (2021). (DOI: 10.1103/PhysRevApplied.15.024053) abstract

Role of Molecular Architecture on Ion Transport in Ethylene oxide-Based Polymer Electrolytes, CT Deng and MA Webb and P Bennington and D Sharon and PF Nealey and SN Patel and JJ de Pablo, MACROMOLECULES, 54, 2266-2276 (2021). (DOI: 10.1021/acs.macromol.0c02424) abstract

Predicted Reaction Mechanisms, Product Speciation, Kinetics, and Detonation Properties of the Insensitive Explosive 2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105), BW Hamilton and BA Steele and MN Sakano and MP Kroonblawd and IFW Kuo and A Strachan, JOURNAL OF PHYSICAL CHEMISTRY A, 125, 1766-1777 (2021). (DOI: 10.1021/acs.jpca.0c10946) abstract

Mechanical behavior of ultralight nickel metamaterial, P Rajak and A Nakano and P Vashishta and R Kalia, APPLIED PHYSICS LETTERS, 118, 081902 (2021). (DOI: 10.1063/5.0031806) abstract

Tuning thermal transport in highly cross-linked polymers by bond- induced void engineering, D Mukherji and MK Singh, PHYSICAL REVIEW MATERIALS, 5, 025602 (2021). (DOI: 10.1103/PhysRevMaterials.5.025602) abstract

Aging and Failure of a Polymer Chain under Tension, H Charan and A Hansen and HGE Hentschel and I Procaccia, PHYSICAL REVIEW LETTERS, 126, 085501 (2021). (DOI: 10.1103/PhysRevLett.126.085501) abstract

Tetracycline as an inhibitor to the SARS-CoV-2, TY Zhao and NA Patankar, JOURNAL OF CELLULAR BIOCHEMISTRY, 122, 752-759 (2021). (DOI: 10.1002/jcb.29909) abstract

MD simulation study on defect evolution and doping efficiency of p-type doping of 3C-SiC by Al ion implantation with subsequent annealing, JT Wu and ZW Xu and L Liu and A Hartmaier and M Rommel and K Nordlund and T Wang and R Janisch and JL Zhao, JOURNAL OF MATERIALS CHEMISTRY C, 9 (2021). (DOI: 10.1039/d0tc05374k) abstract

Multiscale simulations of the electronic structure of III-nitride quantum wells with varied indium content: Connecting atomistic and continuum-based models, D Chaudhuri and M O'Donovan and T Streckenbach and O Marquardt and P Farrell and SK Patra and T Koprucki and S Schulz, JOURNAL OF APPLIED PHYSICS, 129, 073104 (2021). (DOI: 10.1063/5.0031514) abstract

Effects of interaction strength of associating groups on linear and star polymer dynamics, M Senanayake and D Perahia and GS Grest, JOURNAL OF CHEMICAL PHYSICS, 154, 074903 (2021). (DOI: 10.1063/5.0038097) abstract

Effects of linker flexibility on phase behavior and structure of linked colloidal gels, MP Howard and ZM Sherman and AN Sreenivasan and SA Valenzuela and EV Anslyn and DJ Milliron and TM Truskett, JOURNAL OF CHEMICAL PHYSICS, 154, 074901 (2021). (DOI: 10.1063/5.0038672) abstract

n-decane diffusion in carbon nanotubes with vibration, ZL Chen and XH Dong and ZX Chen, JOURNAL OF CHEMICAL PHYSICS, 154, 074505 (2021). (DOI: 10.1063/5.0038869) abstract

Wall friction should be decoupled from fluid viscosity for the prediction of nanoscale flow, RF Zhou and CZ Sun and BF Bai, JOURNAL OF CHEMICAL PHYSICS, 154, 074709 (2021). (DOI: 10.1063/5.0039228) abstract

Coarse-grained simulation of PEGylated and tethered protein devices at all experimentally accessible surface residues on beta-lactamase for stability analysis and comparison, AK Smith and M Soltani and JW Wilkerson and BD Timmerman and EL Zhao and BC Bundy and TA Knotts, JOURNAL OF CHEMICAL PHYSICS, 154, 075102 (2021). (DOI: 10.1063/5.0032019) abstract

Uncertainty estimation for molecular dynamics and sampling, G Imbalzano and YB Zhuang and V Kapil and K Rossi and EA Engel and F Grasselli and M Ceriotti, JOURNAL OF CHEMICAL PHYSICS, 154, 074102 (2021). (DOI: 10.1063/5.0036522) abstract

Texture evolution in nanocrystalline Ta under shock compression, SC Hu and JW Huang and ZD Feng and YY Zhang and ZY Zhong and Y Cai and SN Luo, JOURNAL OF APPLIED PHYSICS, 129, 075902 (2021). (DOI: 10.1063/5.0033153) abstract

Thermal conductivity of ThO2: Effect of point defect disorder, WR Deskins and A Hamed and T Kumagai and CA Dennett and J Peng and M Khafizov and D Hurley and A El-Azab, JOURNAL OF APPLIED PHYSICS, 129, 075102 (2021). (DOI: 10.1063/5.0038117) abstract

Mechanism of stacking fault annihilation in 3C-SiC epitaxially grown on Si(001) by molecular dynamics simulations, A Sarikov and A Marzegalli and L Barbisan and M Zimbone and C Bongiorno and M Mauceri and D Crippa and FL Via and L Miglio, CRYSTENGCOMM, 23, 1566-1571 (2021). (DOI: 10.1039/d0ce01613f) abstract

Creation of discrete active site domains via mesoporous silica poly(styrene) composite materials for incompatible acid-base cascade reactions, JW Cleveland and DR Kumar and J Cho and SS Jang and CW Jones, CATALYSIS SCIENCE & TECHNOLOGY, 11, 1311-1322 (2021). (DOI: 10.1039/d0cy01988g) abstract

Reactive molecular dynamics simulations of hydration shells surrounding spherical TiO2 nanoparticles: implications for proton-transfer reactions, FA Soria and C Di Valentin, NANOSCALE, 13, 4151-4166 (2021). (DOI: 10.1039/d0nr07503e) abstract

Combining simulations and experiments for the molecular engineering of multifunctional collagen mimetic peptide-based materials, AM Hilderbrand and PA Taylor and F Stanzione and M LaRue and C Guo and A Jayaraman and AM Kloxin, SOFT MATTER, 17, 1985-1998 (2021). (DOI: 10.1039/d0sm01562h) abstract

Evolution of shear zones in granular packings under pressure, M Madani and M Maleki and J Torok and MR Shaebani, SOFT MATTER, 17, 1814-1820 (2021). (DOI: 10.1039/d0sm01768j) abstract

Photo-induced bond breaking during phase separation kinetics of block copolymer melts: a dissipative particle dynamics study, AK Singh and A Chauhan and S Puri and A Singh, SOFT MATTER, 17, 1802-1813 (2021). (DOI: 10.1039/d0sm01664k) abstract

An exact inversion method for extracting orientation ordering by small- angle scattering, GR Huang and JM Carrillo and YY Wang and C Do and L Porcar and B Sumpter and WR Chen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 4120-4132 (2021). (DOI: 10.1039/d0cp05886f) abstract

Effect of hydrophobically modified PEO polymers (PEO-dodecyl) on oil/water microemulsion properties: in vitro and in silico investigations, M Khatouri and R Ahfir and M Lemaalam and S El Khaoui and A Derouiche and M Filali, RSC ADVANCES, 11, 7059-7069 (2021). (DOI: 10.1039/d0ra09804c) abstract

The initial reaction mechanism and thermal sensitivity of a fluoropolymer-containing energetic molecular system: the coupling effect of interfacial interactions and free radical reactions, W Qian, CRYSTENGCOMM, 23, 3006-3014 (2021). (DOI: 10.1039/d0ce01681k) abstract

Effects of Doped N, B, P, and S Atoms on Graphene toward Oxygen Evolution Reactions, A Priyadarsini and BS Mallik, ACS OMEGA, 6, 5368-5378 (2021). (DOI: 10.1021/acsomega.0c05538) abstract

Role of Group V Atoms during GaAs Nanowire Growth Revealed by Molecular Dynamics Simulations: Implications in the Formation of Sharp Interfaces, DS Oliveira and MA Cotta, ACS APPLIED NANO MATERIALS, 4, 2903-2909 (2021). (DOI: 10.1021/acsanm.1c00057) abstract

Interfacial Electron Transfer and Ion Solvation in the Solid Electrolyte Interphase, J Kim and BM Savoie and TF Miller, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 4614-4622 (2021). (DOI: 10.1021/acs.jpcc.0c11194) abstract

Code interoperability extends the scope of quantum simulations, M Govoni and J Whitmer and J de Pablo and F Gygi and G Galli, NPJ COMPUTATIONAL MATERIALS, 7, 32 (2021). (DOI: 10.1038/s41524-021-00501-z) abstract

Mechanical properties of graphene-reinforced aluminium composite with modified substrate surface: a molecular dynamics study, J Liu and YY Zhang and HN Zhang and J Yang, NANOTECHNOLOGY, 32, 085712 (2021). (DOI: 10.1088/1361-6528/abc712) abstract

Mechanical properties of 2D blue phosphorus and temperature effect, Y Sun and LY Wang and CY Wang and C Tang, NANOTECHNOLOGY, 32, 085702 (2021). (DOI: 10.1088/1361-6528/abc98f) abstract

Gas Adsorption Enhancement in Partially Amorphized Metal- Organic Frameworks, SA Mohamed and J Kim, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 4509-4518 (2021). (DOI: 10.1021/acs.jpcc.0c10106) abstract

Molecular Mechanisms of Superelasticity and Ferroelasticity in Organic Semiconductor Crystals, H Sun and SK Park and Y Diao and EP Kvam and K Zhao, CHEMISTRY OF MATERIALS, 33, 1883-1892 (2021). (DOI: 10.1021/acs.chemmater.1c00080) abstract

Insight Into the Strengthening Mechanism of the Al-Induced Cross-Linked Calcium Aluminosilicate Hydrate Gel: A Molecular Dynamics Study, GZ Zhang and Y Li and J Yang and QJ Ding and DS Sun, FRONTIERS IN MATERIALS, 7, 611568 (2021). (DOI: 10.3389/fmats.2020.611568) abstract

Loading Direction-Dependent Mechanical Properties of Columnar Polycrystal: A Molecular Dynamics Study, H Zhu and J Chen and HQ Chen and L Fang and K Sun, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 30, 1970-1980 (2021). (DOI: 10.1007/s11665-021-05480-2) abstract

Nanoindentation into FeCoNiCrCu high-entropy alloy: an atomistic study, AR Mu and Y Han and XJ Song and YH Dong and YC Hong and GS Zhang and R Hua, MATERIALS SCIENCE AND TECHNOLOGY, 37, 202-209 (2021). (DOI: 10.1080/02670836.2021.1885095) abstract

Compressive and Tensile Deformations Alter ATP Hydrolysis and Phosphate Release Rates in Actin Filaments, S Mani and HH Katkar and GA Voth, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 1900-1913 (2021). (DOI: 10.1021/acs.jctc.0c01186) abstract

Effects of Gas Adsorption and Surface Conditions on Interfacial Nanobubbles, TH Yen and CH Lin and YL Chen, LANGMUIR, 37, 2759-2770 (2021). (DOI: 10.1021/acs.langmuir.0c03511) abstract

Modeling Charge Redistribution at Magnetite Interfaces in Empirical Force Fields, M Konuk and K Sellschopp and GB Vonbun-Feldbauer and RH Meissner, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 4794-4805 (2021). (DOI: 10.1021/acs.jpcc.0c10338) abstract

Comparing the Ion-Conducting Polymers with Sulfonate and Ether Moieties as Cathode Binders for High-Power Lithium-Ion Batteries, CH Tsao and TK Yang and KY Chen and CE Fang and M Ueda and FH Richter and J Janek and CC Chiu and PL Kuo, ACS APPLIED MATERIALS & INTERFACES, 13, 9846-9855 (2021). (DOI: 10.1021/acsami.0c20657) abstract

Reentrant liquid condensate phase of proteins is stabilized by hydrophobic and non-ionic interactions, G Krainer and TJ Welsh and JA Joseph and JR Espinosa and S Wittmann and E de Csillery and A Sridhar and Z Toprakcioglu and G Gudiskyte and MA Czekalska and WE Arter and J Guillen-Boixet and TM Franzmann and S Qamar and P St George-Hyslop and AA Hyman and R Collepardo-Guevara and S Alberti and TPJ Knowles, NATURE COMMUNICATIONS, 12, 1085 (2021). (DOI: 10.1038/s41467-021-21181-9) abstract

Stability and folding pathways of tetra-nucleosome from six-dimensional free energy surface, XQ Ding and XC Lin and B Zhang, NATURE COMMUNICATIONS, 12, 1091 (2021). (DOI: 10.1038/s41467-021-21377-z) abstract

Pressure-induced amorphization of noble gas clathrate hydrates, PHBB Carvalho and A Mace and O Andersson and CA Tulk and J Molaison and AP Lyubartsev and IM Nangoi and AA Leitao and U Haussermann, PHYSICAL REVIEW B, 103, 064205 (2021). (DOI: 10.1103/PhysRevB.103.064205) abstract

Stress correlations in frictional granular media, A Lemaitre and C Mondal and I Procaccia and S Roy, PHYSICAL REVIEW B, 103, 054110 (2021). (DOI: 10.1103/PhysRevB.103.054110) abstract

Synergistic lubrication effect of Al2O3 and MoS2 nanoparticles confined between iron surfaces: a molecular dynamics study, JQ He and JL Sun and YA Meng and Y Pei and P Wu, JOURNAL OF MATERIALS SCIENCE, 56, 9227-9241 (2021). (DOI: 10.1007/s10853-021-05889-z) abstract

Frictional Granular Matter: Protocol Dependence of Mechanical Properties, A Lemaitre and C Mondal and I Procaccia and S Roy and YQ Wang and J Zhang, PHYSICAL REVIEW LETTERS, 126, 075501 (2021). (DOI: 10.1103/PhysRevLett.126.075501) abstract

Molecular Dynamics Studies in Nanojoining: Self-Propagating Reaction in Ni/Al Nanocomposites, O Politano and AS Rogachev and F Baras, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 30, 3160-3166 (2021). (DOI: 10.1007/s11665-021-05520-x) abstract

Fracture Behavior Transition in (001) Cracked Metal Nanoplates Induced by the Surface Effect, H Kim and DT Ho and SY Kim, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 4277-4283 (2021). (DOI: 10.1021/acs.jpcc.0c11302) abstract

The Role of Speed in Atomic Scale Wear, S Raghuraman and P Boonpuek and KH King and ZJ Ye and JR Felts, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 4139-4145 (2021). (DOI: 10.1021/acs.jpcc.0c09191) abstract

Atomic-Level Material Removal Mechanisms of Si(110) Chemical Mechanical Polishing: Insights from ReaxFF Reactive Molecular Dynamics Simulations, M Wang and FL Duan, LANGMUIR, 37, 2161-2169 (2021). (DOI: 10.1021/acs.langmuir.0c03416) abstract

Collective Solvation and Transport at Tetrahydrofuran-Silica Interfaces for Separation of Aromatic Compounds: Insight from Molecular Dynamics Simulations, F Liang and J Ding and SL Liu, LANGMUIR, 37, 2091-2103 (2021). (DOI: 10.1021/acs.langmuir.0c03077) abstract

Impact of pressure on structure and properties of hot-compressed Na2O- Al2O3-SiO2 glass by molecular dynamics simulations, BH Deng and A Tandia and Y Shi, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 2530-2538 (2021). (DOI: 10.1111/jace.17714) abstract

Atomic-scale mechanisms of densification in cold-compressed borosilicate glasses, KH Lee and YJ Yang and LF Ding and B Ziebarth and MJ Davis and JC Mauro, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 2506-2520 (2021). (DOI: 10.1111/jace.17681) abstract

Molecular dynamics insight into the evolution of AlH3 nanoparticles in the thermal decomposition of insensitive energetic materials, Y Zhao and FQ Zhao and SY Xu and XH Ju, JOURNAL OF MATERIALS SCIENCE, 56, 9209-9226 (2021). (DOI: 10.1007/s10853-021-05819-z) abstract

A predictive model for self-, Maxwell-Stefan, and Fick diffusion coefficients of binary supercritical water mixtures, X Zhao and TF Luo and H Jin, JOURNAL OF MOLECULAR LIQUIDS, 324, 114735 (2021). (DOI: 10.1016/j.molliq.2020.114735) abstract

Thermal conductivity prediction and structure-property relationship of CaO-SiO2-Al2O3 ternary system: A combination of molecular dynamics simulations and machine learning, Z Wang and SH Huang and GH Wen and Q Liu and P Tang, JOURNAL OF MOLECULAR LIQUIDS, 324, 114697 (2021). (DOI: 10.1016/j.molliq.2020.114697) abstract

Solvation of potential stable cations and anions originating from the Martian regolith in select ionic liquids, S Nouranian and A Asiaee and F Rahmani and S Jiang and AM Lopez and MR Fiske and JE Edmunson and ET Fox and WF Kaukler and H Alkhateb, JOURNAL OF MOLECULAR LIQUIDS, 324, 114691 (2021). (DOI: 10.1016/j.molliq.2020.114691) abstract

Molecular dynamics simulation concerning nanofluid boiling phenomenon affected by the external electric field: Effects of number of nanoparticles through Pt, Fe, and Au microchannels, KG Dehkordi and A Karimipour and M Afrand and D Toghraie and AHM Isfahani, JOURNAL OF MOLECULAR LIQUIDS, 324, 114775 (2021). (DOI: 10.1016/j.molliq.2020.114775) abstract

Interfacial behavior of binary, ternary and quaternary oil/water mixtures described from molecular dynamics simulations, G Alonso and P Gamallo and C Rincon and R Sayos, JOURNAL OF MOLECULAR LIQUIDS, 324, 114661 (2021). (DOI: 10.1016/j.molliq.2020.114661) abstract

Bridging scales in disordered porous media by mapping molecular dynamics onto intermittent Brownian motion, C Bousige and P Levitz and B Coasne, NATURE COMMUNICATIONS, 12, 1043 (2021). (DOI: 10.1038/s41467-021-21252-x) abstract

Mechanistic pathway of water adsorption to impact on the nonlinear elasticity of single-crystalline ZnO NWs, RJ Wang and CY Wang and YT Feng and C Tang, COMPUTATIONAL MATERIALS SCIENCE, 188, 110155 (2021). (DOI: 10.1016/j.commatsci.2020.110155) abstract

On the significance of model design in atomistic calculations of the Peierls stress in Nb, WR Jian and SZ Xu and IJ Beyerlein, COMPUTATIONAL MATERIALS SCIENCE, 188, 110150 (2021). (DOI: 10.1016/j.commatsci.2020.110150) abstract

Cu nanoprecipitate morphologies and interfacial energy densities in bcc Fe from density functional theory (DFT), AM Garrett and CP Race, COMPUTATIONAL MATERIALS SCIENCE, 188, 110149 (2021). (DOI: 10.1016/j.commatsci.2020.110149) abstract

Correlation between surface topological defects and fracture mechanism of gamma-graphyne-like boron nitride nanosheets, B Bagheri and MZ Dehaghani and Z Karami and A Salmankhani and Y Rostamiyan and P Zarrintaj and AH Mashhadzadeh and MR Saeb, COMPUTATIONAL MATERIALS SCIENCE, 188, 110152 (2021). (DOI: 10.1016/j.commatsci.2020.110152) abstract

A systematic study of interatomic potentials for mechanical behaviours of Ti-Al alloys, QX Pei and MH Jhon and SS Quek and ZX Wu, COMPUTATIONAL MATERIALS SCIENCE, 188, 110239 (2021). (DOI: 10.1016/j.commatsci.2020.110239) abstract

Dislocation-induced Y segregation at basal-prismatic interfaces in Mg, ZF Huang and V Turlo and X Wang and F Chen and Q Shen and LM Zhang and IJ Beyerlein and TJ Rupert, COMPUTATIONAL MATERIALS SCIENCE, 188, 110241 (2021). (DOI: 10.1016/j.commatsci.2020.110241) abstract

The deformation mechanism in cold-welded gold nanowires due to dislocation emission, Y Cui and Y Toku and Y Kimura and Y Ju, COMPUTATIONAL MATERIALS SCIENCE, 188, 110214 (2021). (DOI: 10.1016/j.commatsci.2020.110214) abstract

Research on the nucleation and growth of high-entropy alloy, M Wang and S Guo and X Lin and WD Huang, MATERIALS LETTERS, 285, 129206 (2021). (DOI: 10.1016/j.matlet.2020.129206) abstract

Artificial intelligence for accelerating time integrations inmultiscale modeling, CN Han and P Zhang and D Bluestein and GJ Cong and YF Deng, JOURNAL OF COMPUTATIONAL PHYSICS, 427, 110053 (2021). (DOI: 10.1016/ abstract

Coarse-Grained Simulation of Mechanical Properties of Single Microtubules With Micrometer Length, JY Zha and YW Zhang and KL Xia and F Grater and F Xia, FRONTIERS IN MOLECULAR BIOSCIENCES, 7, 632122 (2021). (DOI: 10.3389/fmolb.2020.632122) abstract

Strengthening effect of graphene-edge dislocation interaction in graphene reinforced copper matrix composites, JD Zhu and X Liu and XH Zhou and QS Yang, COMPUTATIONAL MATERIALS SCIENCE, 188, 110179 (2021). (DOI: 10.1016/j.commatsci.2020.110179) abstract

Hardening Ni3Al via complex stacking faults and twinning boundary, ZW Zhang and Q Fu and J Wang and P Xiao and FJ Ke and CS Lu, COMPUTATIONAL MATERIALS SCIENCE, 188, 110201 (2021). (DOI: 10.1016/j.commatsci.2020.110201) abstract

Effects of substrate bias voltage on structure and internal stress of amorphous carbon films on gamma-Fe substrate: Molecular dynamics simulation, SL Zhang and YF Zhou and W Shao and TS Hu and LX Rao and ZJ Shi and XL Xing and QX Yang, COMPUTATIONAL MATERIALS SCIENCE, 188, 110206 (2021). (DOI: 10.1016/j.commatsci.2020.110206) abstract

Nanofriction behaviors between silicon-doped diamond-like carbon films under different testing conditions, ZY Yin and YF Yu and H Chen and JH Li and LC Bai, COMPUTATIONAL MATERIALS SCIENCE, 188, 110182 (2021). (DOI: 10.1016/j.commatsci.2020.110182) abstract

Pseudoelasticity in twinned alpha-Fe nanowires under bending, Y Yang and SZ Li and XD Ding and J Sun, COMPUTATIONAL MATERIALS SCIENCE, 188, 110128 (2021). (DOI: 10.1016/j.commatsci.2020.110128) abstract

Characterization of metakaolinite micro-mechanical behaviors using MD simulation, W Yang and XY Liu and RP Chen and X Kang and A Lushnikova, COMPUTATIONAL MATERIALS SCIENCE, 188, 110249 (2021). (DOI: 10.1016/j.commatsci.2020.110249) abstract

Shock responses of nanoporous copper with helium doping by molecular dynamics simulations, XX Wang and AM He and Y Yang and P Wang and JG Wang, COMPUTATIONAL MATERIALS SCIENCE, 188, 110190 (2021). (DOI: 10.1016/j.commatsci.2020.110190) abstract

Second-nearest-neighbor modified embedded-atom method interatomic potential for V-M (M = Cu, Mo, Ti) binary systems, J Wang and BJ Lee, COMPUTATIONAL MATERIALS SCIENCE, 188, 110177 (2021). (DOI: 10.1016/j.commatsci.2020.110177) abstract

Size-selective, rapid dynamics of large, hetero-epitaxial islands on fcc (001) surfaces, OU Uche and HG Le and LB Brunner, COMPUTATIONAL MATERIALS SCIENCE, 188, 110225 (2021). (DOI: 10.1016/j.commatsci.2020.110225) abstract

ClasSOMfier: A neural network for cluster analysis and detection of lattice defects, JF Troncoso, COMPUTATIONAL MATERIALS SCIENCE, 188, 110167 (2021). (DOI: 10.1016/j.commatsci.2020.110167) abstract

Effects of temperature and grain size on the mechanical properties of polycrystalline quartz, ZY Ma and RP Gamage and CP Zhang, COMPUTATIONAL MATERIALS SCIENCE, 188, 110138 (2021). (DOI: 10.1016/j.commatsci.2020.110138) abstract

Machine learning potentials for tobermorite minerals, K Kobayashi and H Nakamura and A Yamaguchi and M Itakura and M Machida and M Okumura, COMPUTATIONAL MATERIALS SCIENCE, 188, 110173 (2021). (DOI: 10.1016/j.commatsci.2020.110173) abstract

Effects of magnesium dopants on grain boundary migration in aluminum- magnesium alloys, A Kazemi and SF Yang, COMPUTATIONAL MATERIALS SCIENCE, 188, 110130 (2021). (DOI: 10.1016/j.commatsci.2020.110130) abstract

Classification of atomic environments via the Gromov-Wasserstein distance, S Kawano and JK Mason, COMPUTATIONAL MATERIALS SCIENCE, 188, 110144 (2021). (DOI: 10.1016/j.commatsci.2020.110144) abstract

Extraction of material properties through multi-fidelity deep learning from molecular dynamics simulation, M Islam and MSH Thakur and S Mojumder and MN Hasan, COMPUTATIONAL MATERIALS SCIENCE, 188, 110187 (2021). (DOI: 10.1016/j.commatsci.2020.110187) abstract

Nano mechanical property analysis of single crystal copper using Berkovich nano indenter and molecular dynamic simulation, JK Huang and YL Liu and XQ Yu and YQ Huang and GY Liu and ZL Huang and D Fan, COMPUTATIONAL MATERIALS SCIENCE, 188, 110237 (2021). (DOI: 10.1016/j.commatsci.2020.110237) abstract

Microstructural evolution in ZrCu metallic glass under neutron irradiation, YF Dong and MF Li and B Malomo and L Yang, COMPUTATIONAL MATERIALS SCIENCE, 188, 110183 (2021). (DOI: 10.1016/j.commatsci.2020.110183) abstract

Investigation of the mechanical properties and fracture mechanisms of graphene/WSe2 vertical heterostructure: A molecular dynamics study, EH Chowdhury and MH Rahman and S Fatema and MM Islam, COMPUTATIONAL MATERIALS SCIENCE, 188, 110231 (2021). (DOI: 10.1016/j.commatsci.2020.110231) abstract

Copper-graphene composites; developing the MEAM potential and investigating their mechanical properties, A Agrawal and R Mirzaeifar, COMPUTATIONAL MATERIALS SCIENCE, 188, 110204 (2021). (DOI: 10.1016/j.commatsci.2020.110204) abstract

Neutron diffraction discriminates between models for the nanoarchitecture of graphene sheets in glassy carbon, TB Shiell and DG McCulloch and JE Bradby and B Haberl and DR McKenzie, JOURNAL OF NON- CRYSTALLINE SOLIDS, 554, 120610 (2021). (DOI: 10.1016/j.jnoncrysol.2020.120610) abstract

Rigidity theory of glass: Determining the onset temperature of topological constraints by molecular dynamics, YS Hu and ZG Liu and K Yang and NMA Krishnan and MM Smedskjaer and G Sant and M Bauchy, JOURNAL OF NON-CRYSTALLINE SOLIDS, 554, 120614 (2021). (DOI: 10.1016/j.jnoncrysol.2020.120614) abstract

Extraction of PFOA from dilute wastewater using ionic liquids that are dissolved in N-octanol, KH Zhang and D Kujawski and C Spurrell and D Wang and JC Yan and JC Crittenden, JOURNAL OF HAZARDOUS MATERIALS, 404, 124091 (2021). (DOI: 10.1016/j.jhazmat.2020.124091) abstract

Role of phonon softening induced by anisotropic fluctuations in the enhanced mobility at free glassy surfaces, YQ Zhai and P Luo and Y Zhang, PHYSICAL REVIEW B, 103, 085424 (2021). (DOI: 10.1103/PhysRevB.103.085424) abstract

The new insight into the lithium migration mechanism of LiFePO4 by atomic simulation method, KS Dai and FP Gu and QY Wang and M Shui, IONICS, 27, 1477-1490 (2021). (DOI: 10.1007/s11581-021-03940-2) abstract

Structure and flow properties of coal ash slag using ring statistics and molecular dynamics simulation: Role of CaO/Na2O in SiO2-Al2O3-CaO- Na2O, LF Gao and XC Liu and J Bai and LX Kong and ZQ Bai and W Li, CHEMICAL ENGINEERING SCIENCE, 231, 116285 (2021). (DOI: 10.1016/j.ces.2020.116285) abstract

How the oil recovery in deep oil reservoirs is affected by injected gas types: A molecular dynamics simulation study, TM Fang and SJ Li and YN Zhang and YL Su and YG Yan and J Zhang, CHEMICAL ENGINEERING SCIENCE, 231, 116286 (2021). (DOI: 10.1016/j.ces.2020.116286) abstract

Employing molecular dynamics to shed light on the microstructural origins of the Taylor-Quinney coefficient, R Kositski and D Mordehai, ACTA MATERIALIA, 205, 116511 (2021). (DOI: 10.1016/j.actamat.2020.116511) abstract

Spectrum of embrittling potencies and relation to properties of symmetric-tilt grain boundaries, D Aksoy and R Dingreville and DE Spearot, ACTA MATERIALIA, 205, 116527 (2021). (DOI: 10.1016/j.actamat.2020.116527) abstract

A finite deformation gradient-enhanced damage model for nanoparticle/polymer nanocomposites: An atomistically-informed multiscale approach, B Arash and R Unger and W Exner and R Rolfes, COMPOSITE STRUCTURES, 258, 113211 (2021). (DOI: 10.1016/j.compstruct.2020.113211) abstract

Solid-state facilitated transport membrane for CO/N-2 separation based on PHMEP-co-PAA comb-like copolymer: Experimental and molecular simulation study, NU Kim and JH Kim and BR Park and KC Kim and JH Kim, JOURNAL OF MEMBRANE SCIENCE, 620, 118939 (2021). (DOI: 10.1016/j.memsci.2020.118939) abstract

Comparison of the effects of edge functionalized graphene oxide membranes on monovalent cation selectivity, RS Qiu and J Xiao and XD Chen and C Selomulya and XW Zhang and MW Woo, JOURNAL OF MEMBRANE SCIENCE, 620, 118892 (2021). (DOI: 10.1016/j.memsci.2020.118892) abstract

Insight of organic molecule dissolution and diffusion in cross-linked polydimethylsiloxane using molecular simulation, A Ahmad and SH Li and ZP Zhao, JOURNAL OF MEMBRANE SCIENCE, 620, 118863 (2021). (DOI: 10.1016/j.memsci.2020.118863) abstract

Molecular simulation of adsorption and diffusion of CH4 and H2O in flexible metal-organic framework ZIF-8, ZY Wang and YX Zhang and SJ Chen and Y Fu and XJ Li and JL Pei, FUEL, 286, 119342 (2021). (DOI: 10.1016/j.fuel.2020.119342) abstract

Effects of minor alloying on the mechanical properties of Al based metallic glasses, V Jambur and C Tangpatjaroen and J Xi and J Tarnsangpradit and M Gao and H Sheng and JH Perepezko and I Szlufarska, JOURNAL OF ALLOYS AND COMPOUNDS, 854, 157266 (2021). (DOI: 10.1016/j.jallcom.2020.157266) abstract

CO2-regulated octane flow in calcite nanopores from molecular perspectives, W Zhang and QH Feng and S Wang and XD Xing and ZH Jin, FUEL, 286, 119299 (2021). (DOI: 10.1016/j.fuel.2020.119299) abstract

Molecular dynamics simulations of the colloidal interaction between smectite clay nanoparticles in liquid water, XY Shen and IC Bourg, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 584, 610-621 (2021). (DOI: 10.1016/j.jcis.2020.10.029) abstract

Heat transfer in strained twin graphene: A non-equilibrium molecular dynamics simulation, F Rezaee and F Yousefi and F Khoeini, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 564, 125542 (2021). (DOI: 10.1016/j.physa.2020.125542) abstract

Effects of surface texturing on nanotribological properties and subsurface damage of monocrystalline GaN subjected to scratching investigated using molecular dynamics simulation, J Guo and JJ Chen and YZ Lin and ZM Liu and YQ Wang, APPLIED SURFACE SCIENCE, 539, 148277 (2021). (DOI: 10.1016/j.apsusc.2020.148277) abstract

Mechanisms of molecular emission from phenylalanine monolayer deposited on free-standing graphene bombarded by C < sub > 60 projectiles, M Golunski and S Hrabar and Z Postawa, APPLIED SURFACE SCIENCE, 539, 148259 (2021). (DOI: 10.1016/j.apsusc.2020.148259) abstract

Experimental and molecular dynamics studies of phase transformations during cryogenic thermal cycling in complex TiNi-based crystalline/amorphous alloys, J Jiang and WS Ko and SH Joo and DX Wei and T Wada and H Kato and DV Louzguine-Luzgin, JOURNAL OF ALLOYS AND COMPOUNDS, 854, 155379 (2021). (DOI: 10.1016/j.jallcom.2020.155379) abstract

Adsorption of Evans blue and Congo red on carbon nanotubes and its influence on the fracture parameters of defective and functionalized carbon nanotubes studied using computational methods, A Jagusiak and J Goclon and T Panczyk, APPLIED SURFACE SCIENCE, 539, 148236 (2021). (DOI: 10.1016/j.apsusc.2020.148236) abstract

On the role of hydrogen-bond exchanges in the spectral diffusion of water, ZA Piskulich and D Laage and WH Thompson, JOURNAL OF CHEMICAL PHYSICS, 154, 064501 (2021). (DOI: 10.1063/5.0041270) abstract

Reactivity of Ni-Al nanocomposites prepared by mechanical activation: A molecular dynamics study, A Fourmont and O Politano and S Le Gallet and C Desgranges and F Baras, JOURNAL OF APPLIED PHYSICS, 129, 065301 (2021). (DOI: 10.1063/5.0037397) abstract

Structural property-induced different phonon-twin-boundary scattering in diamond, HC Dong and SC Yu and ZH Feng and B Wen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 3874-3882 (2021). (DOI: 10.1039/d0cp06466a) abstract

Thermal conductivity of benzothieno-benzothiophene derivatives at the nanoscale, MN Gueye and A Vercouter and R Jouclas and D Guerin and V Lemaur and G Schweicher and S Lenfant and A Antidormi and Y Geerts and C Melis and JM Cornil and D Vuillaume, NANOSCALE, 13, 3800-3807 (2021). (DOI: 10.1039/d0nr08619c) abstract

The role of grain boundary character in solute segregation and thermal stability of nanocrystalline Pt-Au, CM Barr and SM Foiles and M Alkayyali and Y Mahmood and PM Price and DP Adams and BL Boyce and F Abdeljawad and K Hattar, NANOSCALE, 13, 3552-3563 (2021). (DOI: 10.1039/d0nr07180c) abstract

Molecular Dynamics Simulations of Ion-Containing Polymers Using Generic Coarse-Grained Models, KH Shen and MD Fan and LM Hall, MACROMOLECULES, 54, 2031-2052 (2021). (DOI: 10.1021/acs.macromol.0c02557) abstract

Grain boundary migration and deformation mechanism influenced by heterogeneous precipitate, FS Tan and F Li and QH Fang and J Li and H Feng, JOURNAL OF MATERIALS SCIENCE, 56, 9458-9469 (2021). (DOI: 10.1007/s10853-021-05843-z) abstract

Interfacial Atomistic Mechanisms of Lithium Metal Stripping and Plating in Solid-State Batteries, MH Yang and YS Liu and AM Nolan and YF Mo, ADVANCED MATERIALS, 33, 2008081 (2021). (DOI: 10.1002/adma.202008081) abstract

Modification and Validation of the DREIDING Force Field for Molecular Liquid Simulations (DREIDING-UT), K Sasaki and T Yamashita, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 61, 1172-1179 (2021). (DOI: 10.1021/acs.jcim.0c01169) abstract

Dynamic Equilibrium Model for Surface Nanobubbles in Electrochemistry, YQ Ma and ZJ Guo and QJ Chen and XR Zhang, LANGMUIR, 37, 2771-2779 (2021). (DOI: 10.1021/acs.langmuir.0c03537) abstract

Establishment of the Potential of Zero Charge of Metals in Aqueous Solutions: Different Faces of Water Revealed by Ab Initio Molecular Dynamics Simulations, P Li and J Huang and YC Hu and SL Chen, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 3972-3979 (2021). (DOI: 10.1021/acs.jpcc.0c11089) abstract

First-Principles Computational and Experimental Investigation of Molten-Salt Electrolytes: Implications for Li-O-2 Battery, B Radhakrishnan and JB Haskins and KB Knudsen and BD McCloskey and JW Lawson, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 3698-3705 (2021). (DOI: 10.1021/acs.jpcc.0c09755) abstract

Phase Transitions of Oppositely Charged Colloidal Particles Driven by Alternating Current Electric Field, B Li and YL Wang and G Shi and YY Gao and XH Shi and CE Woodward and J Forsman, ACS NANO, 15, 2363-2373 (2021). (DOI: 10.1021/acsnano.0c04095) abstract

Spatiotemporal mapping of mesoscopic liquid dynamics, ZQ Shen and JH Ma and JMY Carrillo and WR Chen and BG Sumpter and YY Wang, PHYSICAL REVIEW E, 103, 022609 (2021). (DOI: 10.1103/PhysRevE.103.022609) abstract

Roughness and Scaling Properties of Oxide Glass Surfaces at the Nanoscale, Z Zhang and S Ispas and W Kob, PHYSICAL REVIEW LETTERS, 126, 066101 (2021). (DOI: 10.1103/PhysRevLett.126.066101) abstract

Higher-Order Band Topology in Twisted Moire Superlattice, B Liu and LD Xian and HM Mu and G Zhao and Z Liu and A Rubio and ZF Wang, PHYSICAL REVIEW LETTERS, 126, 066401 (2021). (DOI: 10.1103/PhysRevLett.126.066401) abstract

Quantitative prediction of the fracture toughness of amorphous carbon from atomic-scale simulations, SM Khosrownejad and JR Kermode and L Pastewka, PHYSICAL REVIEW MATERIALS, 5, 023602 (2021). (DOI: 10.1103/PhysRevMaterials.5.023602) abstract

Pressure effects on shear deformation of borosilicate glasses, KH Lee and YJ Yang and LF Ding and B Ziebarth and MJ Davis and JC Mauro, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 3073-3086 (2021). (DOI: 10.1111/jace.17678) abstract

Phase transformation and its effect on the piezopotential in a bent zinc oxide nanowire, J Zhang, NANOTECHNOLOGY, 32, 075404 (2021). (DOI: 10.1088/1361-6528/abc49f) abstract

Domain decomposition of the two-temperature model in DL_POLY_4, MA Seaton and IT Todorov and SL Daraszewicz and GS Khara and DM Duffy, MOLECULAR SIMULATION, 47, 180-187 (2021). (DOI: 10.1080/08927022.2018.1511902) abstract

DL_POLY - A performance overview analysing, understanding and exploiting available HPC technology, MF Guest and AM Elena and ABG Chalk, MOLECULAR SIMULATION, 47, 194-227 (2021). (DOI: 10.1080/08927022.2019.1603380) abstract

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Bulk Grain-Boundary Materials from Nanocrystals, Y Nagaoka and M Suda and I Yoon and N Chen and HJ Yang and YZ Liu and BA Anzures and SW Parman and ZW Wang and M Grunwald and HM Yamamoto and O Chen, CHEM, 7, 509-525 (2021). (DOI: 10.1016/j.chempr.2020.12.026) abstract

Nitromethane Decomposition via Automated Reaction Discovery and an Ab Initio Corrected Kinetic Model, J Ford and S Seritan and XL Zhu and MN Sakano and MM Islam and A Strachan and TJ Martinez, JOURNAL OF PHYSICAL CHEMISTRY A, 125, 1447-1460 (2021). (DOI: 10.1021/acs.jpca.0c09168) abstract

Granular particle-shape heterogeneous mixtures discharging through a silo, AVK Reddy and S Kumar and KA Reddy, JOURNAL OF FLUID MECHANICS, 912, A22 (2021). (DOI: 10.1017/jfm.2020.1071) abstract

Deciphering the interactions between single arm dislocation sources and coherent twin boundary in nickel bi-crystal, V Samaee and M Dupraz and T Pardoen and H Van Swygenhoven and D Schryvers and H Idrissi, NATURE COMMUNICATIONS, 12, 962 (2021). (DOI: 10.1038/s41467-021-21296-z) abstract

Selective CO2 Electrochemical Reduction Enabled by a Tricomponent Copolymer Modifier on a Copper Surface, JC Wang and T Cheng and AQ Fenwick and TN Baroud and A Rosas-Hernandez and JH Ko and Q Gan and WA Goddard and RH Grubbs, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 143, 2857-2865 (2021). (DOI: 10.1021/jacs.0c12478) abstract

Atomistic insight into dehydrogenation and oxidation of aluminum hydride nanoparticles (AHNPs) in reaction with gaseous oxides at high temperature, L Song and SY Xu and FQ Zhao and XH Ju, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 46, 8091-8103 (2021). (DOI: 10.1016/j.ijhydene.2020.12.002) abstract

Molecular Insight into the Adsorption Thermodynamics and Interfacial Behavior of GOs at the Liquid-Liquid Interface, SY Gu and ZJ Xu and XN Yang, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 1924-1935 (2021). (DOI: 10.1021/acs.jpcb.0c10118) abstract

Molecular dynamics study of alloying process of Cu-Au nanoparticles with different heating rates, HC Zuo and SQ Cao and QZ Yin, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 35, 2150060 (2021). (DOI: 10.1142/S0217979221500600) abstract

Chemical Potential Differences in the Macroscopic Limit from Fluctuations in Small Systems, V Braten and O Wilhelmsen and SK Schnell, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 61, 840-855 (2021). (DOI: 10.1021/acs.jcim.0c01367) abstract

Evolution dynamics of voids in single crystal copper under triaxial loading condition, S Rawat and S Chaturvedi, PHILOSOPHICAL MAGAZINE, 101, 1119-1143 (2021). (DOI: 10.1080/14786435.2021.1884303) abstract

Mechanical properties of MoS2 nanotubes under tension: a molecular dynamics study, S Mejia-Rosales and SA Sandoval-Salazar and A Soria- Sanchez and LY Cantu-Sanchez, MOLECULAR SIMULATION, 47, 471-479 (2021). (DOI: 10.1080/08927022.2021.1880577) abstract

Glassy dynamics of a binary Voronoi fluid: a mode-coupling analysis, C Ruscher and S Ciarella and C Luo and LMC Janssen and J Farago and J Baschnagel, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 064001 (2021). (DOI: 10.1088/1361-648X/abc4cc) abstract

Molecular Dynamics Simulation of the n-Octacosane-Water Mixture Confined in Graphene Mesopores: Comparison of Atomistic and Coarse- Grained Calculations and the Effect of Catalyst Nanoparticle, KD Papavasileiou and LD Peristeras and A Bick and IG Economou, ENERGY & FUELS, 35, 4313-4332 (2021). (DOI: 10.1021/acs.energyfuels.0c04151) abstract

Evaluating the Ability of Selected Force Fields to Simulate Hydrocarbons as a Function of Temperature and Pressure Using Molecular Dynamics, BH Morrow and JA Harrison, ENERGY & FUELS, 35, 3742-3752 (2021). (DOI: 10.1021/acs.energyfuels.0c03363) abstract

IsRNA1: De Novo Prediction and Blind Screening of RNA 3D Structures, D Zhang and J Li and SJ Chen, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 1842-1857 (2021). (DOI: 10.1021/acs.jctc.0c01148) abstract

Synergistic impeding of phonon transport through resonances and screw dislocations, HY Wang and YJ Cheng and M Nomura and S Volz and D Donadio and XH Zhang and SY Xiong, PHYSICAL REVIEW B, 103, 085414 (2021). (DOI: 10.1103/PhysRevB.103.085414) abstract

Membrane fouling by lysozyme: Effect of local interaction, YQ Ma and AL Zydney and JW Chew, AICHE JOURNAL, 67, e17212 (2021). (DOI: 10.1002/aic.17212) abstract

The impact of Fe dosage on the ettringite formation during high ferrite cement hydration, DW Wan and WQ Zhang and Y Tao and ZH Wan and FZ Wang and SG Hu and YJ He, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 3652-3664 (2021). (DOI: 10.1111/jace.17640) abstract

Extension of the CL&Pol Polarizable Force Field to Electrolytes, Protic Ionic Liquids, and Deep Eutectic Solvents, K Goloviznina and Z Gong and MFC Gomes and AAH Padua, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 1606-1617 (2021). (DOI: 10.1021/acs.jctc.0c01002) abstract

Designing Nanoparticles as Glues for Hydrogels: Insights from a Microscopic Model, N Molinari and GW Jung and S Angioletti-Uberti, MACROMOLECULES, 54, 1992-2000 (2021). (DOI: 10.1021/acs.macromol.0c02353) abstract

Bottlebrushes and Combs with Bimodal Distribution of the Side Chains: Diagram of States and Scattering Function, H Starvaggi and Y Tian and HY Liang and AV Dobrynin, MACROMOLECULES, 54, 1818-1828 (2021). (DOI: 10.1021/acs.macromol.0c02610) abstract

Molecular Dynamics Simulations of the Effects of a Nanoparticle Surface Adsorption Layer on the Thermal Conductivity of a Cu-Ar Nanofluid, L Zhang and LC Tian and AL Zhang and YY Jing and PP Qu, INTERNATIONAL JOURNAL OF THERMOPHYSICS, 42, 44 (2021). (DOI: 10.1007/s10765-021-02794-0) abstract

The Role of Intermolecular Interactions on the Performance of Organic Thermally Activated Delayed Fluorescence (TADF) Materials, E Cho and MK Hong and V Coropceanu and JL Bredas, ADVANCED OPTICAL MATERIALS, 9, 2002135 (2021). (DOI: 10.1002/adom.202002135) abstract

An interaction potential for zinc selenide: A molecular dynamics study, SC Costa-Prado and JP Rino, JOURNAL OF APPLIED PHYSICS, 129, 055104 (2021). (DOI: 10.1063/5.0033224) abstract

Long-lived electrets and lack of ferroelectricity in methylammonium lead bromide CH3NH3PbBr3 ferroelastic single crystals, AG Lehmann and F Congiu and D Marongiu and A Mura and A Filippetti and A Mattoni and M Saba and G Pegna and V Sarritzu and F Quochi and G Bongiovanni, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23 (2021). (DOI: 10.1039/d0cp05918h) abstract

Mechanical creep instability of nanocrystalline methane hydrates, PQ Cao and JL Sheng and JY Wu and FL Ning, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 3615-3626 (2021). (DOI: 10.1039/d0cp05896c) abstract

Towards realistic simulations of polymer networks: tuning vulcanisation and mechanical properties, A David and U Tartaglino and G Raos, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 3496-3510 (2021). (DOI: 10.1039/d0cp05124a) abstract

Speed-dependent adaptive partitioning in QM/MM MD simulations of displacement damage in solid-state systems, ZH Yang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 3417-3428 (2021). (DOI: 10.1039/d0cp05149g) abstract

Molecular insights into MXene destructing the cell membrane as a "nano thermal blade", DX Wu and RX Zhao and Y Chen and Y Wang and JB Li and YB Fan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 3341-3350 (2021). (DOI: 10.1039/d0cp05928e) abstract

Character angle effects on dissociated dislocation core energy in aluminum, XW Zhou and ME Foster, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 3290-3299 (2021). (DOI: 10.1039/d0cp05333c) abstract

The role of entropy in wetting of polymer brushes, LIS Mensink and S de Beer and JH Snoeijer, SOFT MATTER, 17, 1368-1375 (2021). (DOI: 10.1039/d0sm00156b) abstract

A structural approach to vibrational properties ranging from crystals to disordered systems, X Tan and Y Guo and D Huang and L Zhang, SOFT MATTER, 17, 1330-1336 (2021). (DOI: 10.1039/d0sm01989e) abstract

Fracture behavior dependent on crack-tip shapes in nanoscale crack- defect monolayer boron nitride sheets, WT Su and CH Zhu and AP Hua and SC Li and JH Zhao, INTERNATIONAL JOURNAL OF SMART AND NANO MATERIALS, 12, 36-48 (2021). (DOI: 10.1080/19475411.2021.1885081) abstract

Contributions of Molecular Dynamics Simulations to Elastohydrodynamic Lubrication, JP Ewen and HA Spikes and D Dini, TRIBOLOGY LETTERS, 69, 24 (2021). (DOI: 10.1007/s11249-021-01399-w) abstract

Varying Diffusion Kinetics Along Random Grain Boundaries in a Model Austenitic Stainless Steel, D Farkas, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 52, 1117-1126 (2021). (DOI: 10.1007/s11661-021-06151-6) abstract

Scale-Dependent Friction-Coverage Relations and Nonlocal Dissipation in Surfactant Monolayers, HY Gao and JP Ewen and R Hartkamp and MH Muser and D Dini, LANGMUIR, 37, 2406-2418 (2021). (DOI: 10.1021/acs.langmuir.0c03403) abstract

Large-Scale Screening of Interface Parameters in the WC/W System Using Classical Force Field and First-Principles Calculations, E Edin and A Blomqvist and W Luo and R Ahuja, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 3631-3639 (2021). (DOI: 10.1021/acs.jpcc.0c11485) abstract

Molecular Dynamics Study of the Aggregation Behavior of Polycyclic Aromatic Hydrocarbon Molecules in n-Heptane-Toluene Mixtures: Assessing the Heteroatom Content Effect, L Ramirez and I Moncayo-Riascos and FB Cortes and CA Franco and R Ribadeneira, ENERGY & FUELS, 35, 3119-3129 (2021). (DOI: 10.1021/acs.energyfuels.0c04153) abstract

Interactions between twin boundary and point defects in magnesium at low temperature, J Tang and XB Tian and WT Jiang and QY Wang and DA Wei and X Zhang and HD Fan, JOURNAL OF MATERIALS RESEARCH, 36, 2639-2650 (2021). (DOI: 10.1557/s43578-021-00120-w) abstract

Clarifying the definition of 'transonic' screw dislocations, DN Blaschke and J Chen and S Fensin and BA Szajewski, PHILOSOPHICAL MAGAZINE, 101, 997-1018 (2021). (DOI: 10.1080/14786435.2021.1876269) abstract

Exploring the structural transition mechanisms of a pair of poly(N-isopropylacrylamide) chains in aqueous solution through coarse- grained molecular simulations coupled with metadynamics, XD Yang and W Chen and Y Ren and LY Chu, MOLECULAR SIMULATION, 47, 480-489 (2021). (DOI: 10.1080/08927022.2021.1881086) abstract

Size Effects of Brittle Particles in Aerosol Deposition-Molecular Dynamics Simulation, B Daneshian and F Gaertner and H Assadi and D Hoeche and W Weber and T Klassen, JOURNAL OF THERMAL SPRAY TECHNOLOGY, 30, 503-522 (2021). (DOI: 10.1007/s11666-020-01149-9) abstract

The effect of loading strain rates on deformation behavior of Cu/Fe composite, ZJ Lin and WW Pang and K Xin and XT Feng and FX Yin, PHYSICS LETTERS A, 388, 127070 (2021). (DOI: 10.1016/j.physleta.2020.127070) abstract

Complex temperature dependence of coherent and incoherent lattice thermal transport in superlattices, P Chakraborty and IA Chiu and TF Ma and Y Wang, NANOTECHNOLOGY, 32, 065401 (2021). (DOI: 10.1088/1361-6528/abc2ef) abstract

Molecular Simulations on Tuning the Interlayer Spacing of Graphene Nanoslits for C4H6/C4H10 Separation, YX Xu and ZF Hu and ZB Liu and HJ Zhu and YS Yan and JB Xu and C Yang, ACS APPLIED NANO MATERIALS, 4, 1994-2001 (2021). (DOI: 10.1021/acsanm.0c03336) abstract

Interplay of Structure and Dynamics in Lithium/Ionic Liquid Electrolytes: Experiment and Molecular Simulation, P Judeinstein and M Zeghal and D Constantin and C Iojoiu and B Coasne, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 1618-1631 (2021). (DOI: 10.1021/acs.jpcb.0c09597) abstract

Hydrogen Bonding and Its Effect on the Orientational Dynamics of Water Molecules inside Polyelectrolyte Brush-Induced Soft and Active Nanoconfinement, HS Sachar and BS Chava and TH Pial and S Das, MACROMOLECULES, 54, 2011-2021 (2021). (DOI: 10.1021/acs.macromol.0c02813) abstract

Constant twist rate response of symmetric and asymmetric sigma 5 aluminium tilt grain boundaries: molecular dynamics study of deformation processes, BSK Gargeya and PN Babu and S Pal, JOURNAL OF MATERIALS SCIENCE, 56, 8544-8562 (2021). (DOI: 10.1007/s10853-021-05826-0) abstract

Longitudinal crossover and the dynamics of uniform electron ellipsoids focused by a linear chirp, X Xiang and PM Duxbury and B Zerbe, PHYSICAL REVIEW E, 103, 023202 (2021). (DOI: 10.1103/PhysRevE.103.023202) abstract

A modified many-body dissipative particle dynamics model for mesoscopic fluid simulation: methodology, calibration, and application for hydrocarbon and water, Q Rao and YD Xia and JY Li and J McConnell and J Sutherland and Z Li, MOLECULAR SIMULATION, 47, 363-375 (2021). (DOI: 10.1080/08927022.2021.1876233) abstract

Atomistic Mechanism Underlying Nucleation in Al-Cu Alloys with Different Compositions and Cooling Rates, Q Zhang and JJ Li and S Tang and ZJ Wang and JC Wang, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 3480-3494 (2021). (DOI: 10.1021/acs.jpcc.0c07483) abstract

Bimodal Polymer End-Linked Nanoparticle Network Design Strategy to Manipulate the Structure-Mechanics Relation, RS Chen and ZY Zhang and HX Wan and J Liu and LQ Zhang, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 1680-1691 (2021). (DOI: 10.1021/acs.jpcb.0c09455) abstract

Abnormal Dielectric Constant of Nanoconfined Water between Graphene Layers in the Presence of Salt, H Jalali and E Lotfi and B Radha and M Neek-Amal, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 1604-1610 (2021). (DOI: 10.1021/acs.jpcb.0c09156) abstract

Open-source molecular modeling software in chemical engineering focusing on the Molecular Simulation Design Framework, PT Cummings and C McCabe and CR Iacovella and A Ledeczi and E Jankowski and A Jayaraman and JC Palmer and EJ Maginn and SC Glotzer and JA Anderson and JI Siepmann and J Potoff and RA Matsumoto and JB Gilmer and RS DeFever and R Singh and B Crawford, AICHE JOURNAL, 67, e17206 (2021). (DOI: 10.1002/aic.17206) abstract

Amine/epoxy stoichiometric ratio dependence of crosslinked structure and ductility in amine-cured epoxy thermosetting resins, N Odagiri and K Shirasu and Y Kawagoe and G Kikugawa and Y Oya and N Kishimoto and FS Ohuchi and T Okabe, JOURNAL OF APPLIED POLYMER SCIENCE, 138, e50542 (2021). (DOI: 10.1002/app.50542) abstract

Chain-End Modification: A Starting Point for Controlling Polymer Crystal Nucleation, KW Hall and S Percec and W Shinoda and ML Klein, MACROMOLECULES, 54, 1599-1610 (2021). (DOI: 10.1021/acs.macromol.0c02398) abstract

Nano-pumping of fullerene and water molecules via a carbon nanotube in vacuum and aqueous environments, M Shahryari and A Nazari-Golshan and SS Nourazar, EUROPEAN PHYSICAL JOURNAL PLUS, 136, 163 (2021). (DOI: 10.1140/epjp/s13360-021-01137-0) abstract

Ion irradiation induced surface composition modulation in equiatomic binary alloys, BH Kim and SP Kim and J Kang and YC Chung and KS Kim and KR Lee, APPLIED SURFACE SCIENCE, 540, 148103 (2021). (DOI: 10.1016/j.apsusc.2020.148103) abstract

Effects of high temperature on the mechanical behavior of calcium silicate hydrate under uniaxial tension and compression, Y Zhang and Q Chen and JW Ju and M Bauchy, INTERNATIONAL JOURNAL OF DAMAGE MECHANICS, 30, 987-1011 (2021). (DOI: 10.1177/1056789521991873) abstract

Multiscale Fracture of Ti-Al-N Coatings under Uniaxial Tension, AR Shugurov and AV Panin and AI Dmitriev and AY Nikonov, PHYSICAL MESOMECHANICS, 24, 185-195 (2021). (DOI: 10.1134/S1029959921020089) abstract

Ensemble fluctuations matter for variances of macroscopic variables, G George and L Klochko and AN Semenov and J Baschnagel and JP Wittmer, EUROPEAN PHYSICAL JOURNAL E, 44, 13 (2021). (DOI: 10.1140/epje/s10189-020-00004-7) abstract

Metadynamics Study of the Crystallization of Supercooled Lennard-Jones Liquids, VG Baidakov and EO Rozanov and SP Protsenko, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 95, 403-405 (2021). (DOI: 10.1134/S0036024421020059) abstract

Microporous Polymers Reinforced with Inherent Conjugation for Organic Solvent Nanofiltration, S Basak, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 95, 380-382 (2021). (DOI: 10.1134/S0036024421020060) abstract

Temperature-dependent deformation processes in two-phase TiAl + Ti3Al nano-polycrystalline alloys, PT Li and YQ Yang and V Koval and JX Chen and X Luo and W Zhang and BW Wang and HX Yan, MATERIALS & DESIGN, 199, 109422 (2021). (DOI: 10.1016/j.matdes.2020.109422) abstract

Formation and Growth of Nuclei of the Stable Crystalline Phase in a Supercooled Yukawa Liquid, VV Reshetnyak and OB Reshetnyak and AV Filippov, JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS, 132, 277-284 (2021). (DOI: 10.1134/S1063776121020047) abstract

Effects of pH on inhibitor-doped hybrid protective sol-gel coatings on the copper electrode surface, J Balaji and TH Oh and MG Sethuraman, JOURNAL OF THE TAIWAN INSTITUTE OF CHEMICAL ENGINEERS, 119, 259-268 (2021). (DOI: 10.1016/j.jtice.2021.02.006) abstract

Interface and Interphase in Polymer Nanocomposites with Bare and Core- Shell Gold Nanoparticles, AJ Power and IN Remediakis and V Harmandaris, POLYMERS, 13, 541 (2021). (DOI: 10.3390/polym13040541) abstract

Tuning Thermal Conductivity in Si Nanowires with Patterned Structures, GP Zhu and CW Zhao and XW Wang and J Wang, CHINESE PHYSICS LETTERS, 38, 024401 (2021). (DOI: 10.1088/0256-307X/38/2/024401) abstract

Numerical study of the phase behavior of rod-like colloidal particles with attractive tips, JT Jack and PC Millett, AIP ADVANCES, 11, 025030 (2021). (DOI: 10.1063/5.0035565) abstract

Thermal vibration of circular single-layered MoS2 predicted by the circular Mindlin plate model, YQ Zhang and LF Wang, AIP ADVANCES, 11, 025328 (2021). (DOI: 10.1063/5.0038066) abstract

Non-uniqueness of critical solid fraction considering boundary conditions and strain-rate effects, MZ Xu and ZX Zhang and X Huang and KJ Hanley, PARTICUOLOGY, 54, 37-49 (2021). (DOI: 10.1016/j.partic.2020.04.001) abstract

Pre-existing bilayer stresses modulate triglyceride accumulation in the ER versus lipid droplets, V Zoni and R Khaddaj and P Campomanes and AR Thiam and R Schneiter and S Vanni, ELIFE, 10, e62886 (2021). (DOI: 10.7554/eLife.62886) abstract

Ultrahigh Ballistic Resistance of Twisted Bilayer Graphene, Q Peng and S Peng and Q Cao, CRYSTALS, 11, 206 (2021). (DOI: 10.3390/cryst11020206) abstract

Simulation methods of cotton pyrolysis based on ReaxFF and the in fl uence of volatile removal ratio on volatile evolution and char formation, A Batuer and DZ Chen and XC He and Z Huang, CHEMICAL ENGINEERING JOURNAL, 405, 126633 (2021). (DOI: 10.1016/j.cej.2020.126633) abstract

Confinement Effect on Heterogeneous Electron Transfer in Aqueous Solutions inside Conducting Nanotubes, SA Shermukhamedov and RR Nazmutdinov and MD Bronshtein and M Probst, CHEMELECTROCHEM, 8, 563-569 (2021). (DOI: 10.1002/celc.202001569) abstract

A Discrete Multi-Physics Model to Simulate Fluid Structure Interaction and Breakage of Capsules Filled with Liquid under Coaxial Load, IN Ruiz-Riancho and A Alexiadis and ZB Zhang and AG Hernandez, PROCESSES, 9, 354 (2021). (DOI: 10.3390/pr9020354) abstract

Defects in Graphene/h-BN Planar Heterostructures: Insights into the Interfacial Thermal Transport Properties, WJ Yao and L Fan, NANOMATERIALS, 11, 500 (2021). (DOI: 10.3390/nano11020500) abstract

The Role of Hydrogen on the Behavior of Intergranular Cracks in Bicrystalline alpha-Fe Nanowires, JQ Li and C Lu and L Wang and LQ Pei and A Godbole and G Michal, NANOMATERIALS, 11, 294 (2021). (DOI: 10.3390/nano11020294) abstract

The Effect of Edge Mode on Mass Sensing for Strained Graphene Resonators, X Xiao and SC Fan and C Li, MICROMACHINES, 12, 189 (2021). (DOI: 10.3390/mi12020189) abstract

Effect of Annealing-Induced Tensions on the Mechanical Failure of Copper/Copper Interface in Wafer-to-Wafer Hybrid Bonding, M Ghaemi and M Jafary-Zadeh, ECS JOURNAL OF SOLID STATE SCIENCE AND TECHNOLOGY, 10, 024008 (2021). (DOI: 10.1149/2162-8777/abe590) abstract

The Plastic Deformation Mechanisms of hcp Single Crystals with Different Orientations: Molecular Dynamics Simulations, ZC Ma and XZ Tang and Y Mao and YF Guo, MATERIALS, 14, 733 (2021). (DOI: 10.3390/ma14040733) abstract

Valency and Binding Affinity Variations Can Regulate the Multilayered Organization of Protein Condensates with Many Components, I Sanchez- Burgos and JR Espinosa and JA Joseph and R Collepardo-Guevara, BIOMOLECULES, 11, 278 (2021). (DOI: 10.3390/biom11020278) abstract

Nanoscale mechanical behavior of kaolinite under uniaxial strain conditions, LL Zhang and YY Zheng and PC Wei and QF Diao and ZY Yin, APPLIED CLAY SCIENCE, 201, 105961 (2021). (DOI: 10.1016/j.clay.2020.105961) abstract

Mechanistic study of oil adsorption onto PVP-coated magnetic nanoparticles: an integrated experimental and molecular dynamics study to inform remediation, LK Boateng and S Mirshahghassemi and HB Wu and JRV Flora and VH Grassian and JR Lead, ENVIRONMENTAL SCIENCE-NANO, 8, 485-492 (2021). (DOI: 10.1039/d0en00907e) abstract

Nanoconfined deep eutectic solvent in laminated MXene for efficient CO2 separation, HQ Lin and K Gong and P Hykys and DK Chen and W Ying and Z Sofer and YG Yan and Z Li and XS Peng, CHEMICAL ENGINEERING JOURNAL, 405, 126961 (2021). (DOI: 10.1016/j.cej.2020.126961) abstract

Torsional Characteristics of Carbon Nanotubes: Micropolar Elasticity Models and Molecular Dynamics Simulation, R Izadi and M Tuna and P Trovalusci and E Ghavanloo, NANOMATERIALS, 11, 453 (2021). (DOI: 10.3390/nano11020453) abstract

A comparative study of the effectiveness of empirical potentials for molecular dynamics simulations of borosilicate glasses, MI Tuheen and L Deng and JC Du, JOURNAL OF NON-CRYSTALLINE SOLIDS, 553, 120413 (2021). (DOI: 10.1016/j.jnoncrysol.2020.120413) abstract

Illustrated formalisms for total scattering data: a guide for new practitioners, PF Peterson and D Olds and MT McDonnell and K Page, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 54, 317-332 (2021). (DOI: 10.1107/S1600576720015630) abstract

Insight of molecular simulation to better assess deformation and failure of clay-rich rocks in compression and extension, LP Zhu and WQ Shen and JF Shao and MC He, INTERNATIONAL JOURNAL OF ROCK MECHANICS AND MINING SCIENCES, 138, 104589 (2021). (DOI: 10.1016/j.ijrmms.2020.104589) abstract

Atomistic simulation of deformation behaviors polycrystalline CoCrFeMnNi high-entropy alloy under uniaxial loading, YM Qi and HM Xu and TW He and M Wang and ML Feng, INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS, 95, 105415 (2021). (DOI: 10.1016/j.ijrmhm.2020.105415) abstract

Increase in Axial Compressibility in a Spinning Van der Waals Gas, Y Liu and H Liu and ZG Fu and WM Zhou, ENTROPY, 23, 137 (2021). (DOI: 10.3390/e23020137) abstract

Effect of the Hybrid Hydrophobic-Hydrophilic Nanostructured Surface on Explosive Boiling, MJ Liao and LQ Duan, COATINGS, 11, 212 (2021). (DOI: 10.3390/coatings11020212) abstract

Swelling pressure of montmorillonite with multiple water layers at elevated temperatures and water pressures: A molecular dynamics study, YF Yang and R Qiao and YF Wang and SY Sun, APPLIED CLAY SCIENCE, 201, 105924 (2021). (DOI: 10.1016/j.clay.2020.105924) abstract

OpenAWSEM with Open3SPN2: A fast, flexible, and accessible framework for large-scale coarse-grained biomolecular simulations, W Lu and C Bueno and NP Schafer and J Moller and SK Jin and X Chen and MC Chen and XY Gu and A Davtyan and JJ de Pablo and PG Wolynes, PLOS COMPUTATIONAL BIOLOGY, 17, e1008308 (2021). (DOI: 10.1371/journal.pcbi.1008308) abstract

Atomistic modeling of anisotropic mechanical properties of lanthanum zirconate nanocystal, XY Guo and HY Park and YG Jung and J Zhang, MATERIALS CHEMISTRY AND PHYSICS, 259, 124024 (2021). (DOI: 10.1016/j.matchemphys.2020.124024) abstract

Role of Surface Effects in the Vibrational Density of States and the Vibrational Entropy in Spin Crossover Nanomaterials: A Molecular Dynamics Investigation, A Fahs and W Nicolazzi and G Molnar and A Bousseksou, MAGNETOCHEMISTRY, 7, 27 (2021). (DOI: 10.3390/magnetochemistry7020027) abstract

The Influence of Spectator Cations on Solvent Reorganization Energy Is a Short-Range Effect, KH Myint and WD Ding and AP Willard, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 1429-1438 (2021). (DOI: 10.1021/acs.jpcb.0c09895) abstract

Thermal Conductivity of B-DNA, V Mahalingam and D Harursampath, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 1363-1368 (2021). (DOI: 10.1021/acs.jpcb.0c09288) abstract

Porous Characteristics of Three-Dimensional Disordered Graphene Networks, YC Wang and YB Zhu and HA Wu, CRYSTALS, 11, 127 (2021). (DOI: 10.3390/cryst11020127) abstract

Variation in Properties of Pre-Nucleation Calcium Carbonate Clusters Induced by Aggregation: A Molecular Dynamics Study, BB Wang and Y Xiao and ZM Xu, CRYSTALS, 11, 102 (2021). (DOI: 10.3390/cryst11020102) abstract

Computational Simulations of Nanoconfined Argon Film through Adsorption-Desorption in a Uniform Slit Pore, RG Xu and Q Rao and Y Xiang and MT Bian and YS Leng, COATINGS, 11, 177 (2021). (DOI: 10.3390/coatings11020177) abstract

Surface Functionalization Utilizing Mesoporous Silica Nanoparticles for Enhanced Evanescent-Field Mid-Infrared Waveguide Gas Sensing, D Al Husseini and Y Karanth and JC Zhou and D Willhelm and XF Qian and R Gutierrez-Osuna and GL Cote and PT Lin and SA Sukhishvili, COATINGS, 11, 118 (2021). (DOI: 10.3390/coatings11020118) abstract

Atomistic insight in the flexibility and heat transport properties of the stimuli-responsive metal-organic framework MIL-53(Al) for water- adsorption applications using molecular simulations, A Lamaire and J Wieme and AEJ Hoffman and V Van Speybroeck, FARADAY DISCUSSIONS, 225, 301-323 (2021). (DOI: 10.1039/d0fd00025f) abstract

Cooperative and synchronized rotation in motorized porous frameworks: impact on local and global transport properties of confined fluids, JD Evans and S Krause and B Feringa, FARADAY DISCUSSIONS, 225, 286-300 (2021). (DOI: 10.1039/d0fd00016g) abstract

Angle-resolved STEM using an iris aperture: Scattering contributions and sources of error for the quantitative analysis in Si, T Grieb and FF Krause and K Muller-Caspary and S Firoozabadi and C Mahr and M Schowalter and A Beyer and O Oppermann and K Volz and A Rosenauer, ULTRAMICROSCOPY, 221, 113175 (2021). (DOI: 10.1016/j.ultramic.2020.113175) abstract

Controlled generation of luminescent centers in hexagonal boron nitride by irradiation engineering, M Fischer and JM Caridad and A Sajid and S Ghaderzadeh and M Ghorbani-Asl and L Gammelgaard and P Boggild and KS Thygesen and AV Krasheninnikov and S Xiao and M Wubs and N Stenger, SCIENCE ADVANCES, 7, eabe7138 (2021). (DOI: 10.1126/sciadv.abe7138) abstract

Theoretical Estimate of the Glass Transition Line of Yukawa One- Component Plasmas, FL Castello and P Tolias, MOLECULES, 26, 669 (2021). (DOI: 10.3390/molecules26030669) abstract

A classical molecular dynamics simulation method for the formation of "dry" gels from boro-aluminosilicate glass structures, M Taron and JM Delaye and S Gin, JOURNAL OF NON-CRYSTALLINE SOLIDS, 553, 120513 (2021). (DOI: 10.1016/j.jnoncrysol.2020.120513) abstract

Ultrahigh transverse rupture strength in tungsten-based nanocomposites with minimal lattice misfit and dual microstructure, D Chakravarty and N Laxman and R Jayasree and RB Mane and S Mathiazhagan and PVV Srinivas and R Das and M Nagini and M Eizadjou and L Venkatesh and N Ravi and DR Mahapatra and R Vijay and SP Ringer and CS Tiwary, INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS, 95, 105454 (2021). (DOI: 10.1016/j.ijrmhm.2020.105454) abstract

Thermal Conductivities of Crosslinked Polyisoprene and Polybutadiene from Molecular Dynamics Simulations, A Vasilev and T Lorenz and C Breitkopf, POLYMERS, 13, 315 (2021). (DOI: 10.3390/polym13030315) abstract

Transferability of Molecular Potentials for 2D Molybdenum Disulphide, M Mazdziarz, MATERIALS, 14, 519 (2021). (DOI: 10.3390/ma14030519) abstract

Atomic interactions between rock substrate and water-sand mixture with and without graphene nanosheets via molecular dynamics simulation, A Mosavi and M Hekmatifar and D Toghraie and R Sabetvand and A Alizadeh and Z Sadeghi and A Karimipour, JOURNAL OF MOLECULAR LIQUIDS, 323, 114610 (2021). (DOI: 10.1016/j.molliq.2020.114610) abstract

Effect of DC electric field on coalescence and breakup behaviors of binary emulsion nanodroplets, QC Chen and K Lu and YJ Zhang and D Qin and HM Xu and C Yang and N He, JOURNAL OF MOLECULAR LIQUIDS, 323, 114939 (2021). (DOI: 10.1016/j.molliq.2020.114939) abstract

Gas supersaturation and diffusion joint controlled CH4 nanobubble evolution during hydrate dissociation, C Chen and WF Hu and L Yang and JF Zhao and YC Song, JOURNAL OF MOLECULAR LIQUIDS, 323, 114614 (2021). (DOI: 10.1016/j.molliq.2020.114614) abstract

A DNA Sequence Based Polymer Model for Chromatin Folding, R Zhou and YQ Gao, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 22, 1328 (2021). (DOI: 10.3390/ijms22031328) abstract

Nanofracture of stretched hexagonal boron nitride strip with an edge crack, F Pan and H Tian and B Zhang, ENGINEERING FRACTURE MECHANICS, 242, 107485 (2021). (DOI: 10.1016/j.engfracmech.2020.107485) abstract

Thermal and Transport Properties of Molten Chloride Salts with Polarization Effect on Microstructure, JF Lu and SF Yang and GCQ Pan and J Ding and SL Liu and WL Wang, ENERGIES, 14, 746 (2021). (DOI: 10.3390/en14030746) abstract

Understanding defect production in an hcp Zr crystal upon irradiation: An energy landscape perspective, JT Tian, CHINESE PHYSICS B, 30, 026102 (2021). (DOI: 10.1088/1674-1056/abbbe0) abstract

Deep learning-based initial guess for minimum energy path calculations, H Park and S Lee and J Kim, KOREAN JOURNAL OF CHEMICAL ENGINEERING, 38, 406-410 (2021). (DOI: 10.1007/s11814-020-0704-1) abstract

Bubble nucleation on grooved surfaces with hybrid wettability: Molecular dynamics study under a transient temperature boundary condition, H Zhao and LP Zhou and XZ Du, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 166, 120752 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2020.120752) abstract

Molecular dynamics study of confined water in the periclase-brucite system under conditions of reaction-induced fracturing, MG Guren and HA Sveinsson and A Hafreager and B Jamtveit and A Malthe-Sorenssen and F Renard, GEOCHIMICA ET COSMOCHIMICA ACTA, 294, 13-27 (2021). (DOI: 10.1016/j.gca.2020.11.016) abstract

Thermal transport across Cu-Metal-Carbon nanotube interfaces enhanced by effective interfacial interaction, X Wang and XL Wang and Z Wang and YL Guo and YP Wang, CHEMICAL PHYSICS, 542, 111019 (2021). (DOI: 10.1016/j.chemphys.2020.111019) abstract

Computational study of elastic, structural stability and dynamics properties of penta-graphene membrane, JM De Sousa and AL Aguiar and EC Girao and AF Fonseca and AG Souza and DS Galvao, CHEMICAL PHYSICS, 542, 111052 (2021). (DOI: 10.1016/j.chemphys.2020.111052) abstract

Effects of pressure and velocity on the interface friction behavior of diamond utilizing ReaxFF simulations, S Yuan and XG Guo and Q Mao and J Guo and ACT van Duin and ZJ Jin and RK Kang and DM Guo, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 191, 106096 (2021). (DOI: 10.1016/j.ijmecsci.2020.106096) abstract

Reversibility of the structural transition in single crystal iron driven by uniaxial and triaxial strains: Atomistic study, XX Guo and JL Shao and G Lu, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 191, 106064 (2021). (DOI: 10.1016/j.ijmecsci.2020.106064) abstract

Cs retention and diffusion in C-S-H at different Ca/Si ratio, E Duque- Redondo and K Yamada and H Manzano, CEMENT AND CONCRETE RESEARCH, 140, 106294 (2021). (DOI: 10.1016/j.cemconres.2020.106294) abstract

Assessment of mechanical, thermal properties and crystal shapes of monoclinic tricalcium silicate from atomistic simulations, J Claverie and S Kamali-Bernard and JMM Cordeiro and F Bernard, CEMENT AND CONCRETE RESEARCH, 140, 106269 (2021). (DOI: 10.1016/j.cemconres.2020.106269) abstract

An error-controlled adaptive time-stepping method for particle advancement in coupled CFD-DEM simulations, H Sitaraman and D Vaidhynathan and R Grout and T Hauser and CM Hrenya and J Musser, POWDER TECHNOLOGY, 379, 203-216 (2021). (DOI: 10.1016/j.powtec.2020.10.051) abstract

Evolution of pressurized xenon bubble and response of uranium dioxide matrix: A molecular dynamics study, L Yang and BD Wirth, JOURNAL OF NUCLEAR MATERIALS, 544, 152730 (2021). (DOI: 10.1016/j.jnucmat.2020.152730) abstract

Segregation and coalescence behavior of helium bubbles in tungsten, JL Wang and DP Liu and WQ Dang and ZC Guo and W Song, JOURNAL OF NUCLEAR MATERIALS, 544, 152732 (2021). (DOI: 10.1016/j.jnucmat.2020.152732) abstract

Effects of applied mechanical strain on vacancy clustering in FCC Ni, SS Huang and HH Wen and Q Guo and B Wang and K Lai, JOURNAL OF NUCLEAR MATERIALS, 544, 152659 (2021). (DOI: 10.1016/j.jnucmat.2020.152659) abstract

Molecular dynamics simulation of ionic liquid electrospray: Revealing the effects of interaction potential models, JR Zhang and GB Cai and XH Liu and BJ He and WZ Wang, ACTA ASTRONAUTICA, 179, 581-593 (2021). (DOI: 10.1016/j.actaastro.2020.11.018) abstract

Calculations of uniaxial tensile strength of Al-Cu-Ni based metallic glasses using molecular dynamics simulations, A Shahzad and M Kashif and T Munir and MUN Martib and A Perveen and MG He and S Bashir, PHYSICA B-CONDENSED MATTER, 602, 412566 (2021). (DOI: 10.1016/j.physb.2020.412566) abstract

An extended Mori-Tanaka micromechanics model for wavy CNT nanocomposites with interface damage, FY Zhu and C Park and GJ Yun, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES, 28, 295-307 (2021). (DOI: 10.1080/15376494.2018.1562135) abstract

The effects of the van der Waals potential energy on the Young's modulus of a polymer: comparison between molecular dynamics simulation and experiment, IH Sahputra and A Echtermeyer, JOURNAL OF POLYMER RESEARCH, 28, 47 (2021). (DOI: 10.1007/s10965-021-02413-4) abstract

Molecular dynamics study on tensile strength of twist grain boundary structures under uniaxial tension in copper, C Cui and Q Yu and W Wang and WW Xu and LJ Chen, VACUUM, 184, 109874 (2021). (DOI: 10.1016/j.vacuum.2020.109874) abstract

Short- and medium-range orders in Al90Tb10 glass and their relation to the structures of competing crystalline phases, L Tang and ZJ Yang and TQ Wen and KM Ho and MJ Kramer and CZ Wang, ACTA MATERIALIA, 204, 116513 (2021). (DOI: 10.1016/j.actamat.2020.116513) abstract

Ultra-high strength and plasticity mediated by partial dislocations and defect networks: Part II: Layer thickness effect, RZ Su and D Neffati and Q Li and SC Xue and CC Fan and J Cho and YF Zhang and J Li and HY Wang and Y Kulkarni and XH Zhang, ACTA MATERIALIA, 204, 116494 (2021). (DOI: 10.1016/j.actamat.2020.116494) abstract

Effects of paraffin, fatty acid and long alkyl chain phenol on the solidification of n-hexadecane under harsh subcooling condition: A molecular dynamics simulation study, GCQ da Silva and FG Oliveira and WF de Souza and MCK de Oliveira and PM Esteves and BAC Horta, FUEL, 285, 119029 (2021). (DOI: 10.1016/j.fuel.2020.119029) abstract

Promising two-dimensional nanocomposite for the anode of the lithium- ion batteries. Computer simulation, AY Galashev and OR Rakhmanova, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 126, 114446 (2021). (DOI: 10.1016/j.physe.2020.114446) abstract

Sintering resistance of La2Ce2O7, La2Zr2O7, and yttria stabilized zirconia ceramics, H Yi and JW Che and ZH Xu and GY Liang and XY Liu, CERAMICS INTERNATIONAL, 47, 4197-4205 (2021). (DOI: 10.1016/j.ceramint.2020.09.298) abstract

Study on deformation behaviors of nanopillar textured AlN in nanoindentation using molecular dynamics, PZ Zhu and BZ Li, CERAMICS INTERNATIONAL, 47, 4166-4177 (2021). (DOI: 10.1016/j.ceramint.2020.09.294) abstract

Studies on the improved electro-chemical performance and the sodium ion migration mechanism of Na0.44MnO2-CNT electrodes for aqueous sodium batteries, FP Gu and TJ Sun and XL Yao and M Shui and J Shu, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 149, 109771 (2021). (DOI: 10.1016/j.jpcs.2020.109771) abstract

Influences of cooling rate on formation of amorphous germanene, NH Giang and VV Hoang, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 126, 114492 (2021). (DOI: 10.1016/j.physe.2020.114492) abstract

Underlying Mechanisms of the Electrolyte Structure and Dynamics on the Doped-Anode of Magnesium Batteries Based on the Molecular Dynamics Simulations, Y Liu and HH Yan and XY Cui, JOURNAL OF ELECTROCHEMICAL ENERGY CONVERSION AND STORAGE, 18, 011015 (2021). (DOI: 10.1115/1.4047224) abstract

A fully automated approach to calculate the melting temperature of elemental crystals, LF Zhu and J Janssen and S Ishibashi and F Kormann and B Grabowski and J Neugebauer, COMPUTATIONAL MATERIALS SCIENCE, 187, 110065 (2021). (DOI: 10.1016/j.commatsci.2020.110065) abstract

Temperature-dependent brittle-ductile transition of alpha-graphyne nanotubes under uniaxial tension, C Zhang and BL Yang and C Wang and JX Liu and WJ Feng and XQ Fang and SH Chen, COMPUTATIONAL MATERIALS SCIENCE, 187, 110083 (2021). (DOI: 10.1016/j.commatsci.2020.110083) abstract

Atomistic investigation of functionalized polyethylene-alumina interfacial strength and tensile behaviour, PAT Olsson and E Bergvall, COMPUTATIONAL MATERIALS SCIENCE, 187, 110075 (2021). (DOI: 10.1016/j.commatsci.2020.110075) abstract

Dislocation-graphene interactions in Cu/graphene composites and the effect of boundary conditions: a molecular dynamics study, F Shuang and KE Aifantis, CARBON, 172, 50-70 (2021). (DOI: 10.1016/j.carbon.2020.09.043) abstract

Tribological properties of V2O5 studied via reactive molecular dynamics simulations, I Ponomarev and T Polcar and P Nicolini, TRIBOLOGY INTERNATIONAL, 154, 106750 (2021). (DOI: 10.1016/j.triboint.2020.106750) abstract

Evaluation of thermal conductivity of organic phase-change materials from equilibrium and non-equilibrium computer simulations: Paraffin as a test case, VM Nazarychev and AD Glova and IV Volgin and SV Larin and AV Lyulin and SV Lyulin and AA Gurtovenko, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 165, 120639 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2020.120639) abstract

Thermal Transport in Graphene Nanomesh: Unraveling the Role of Brillouin Zone Folding, Phonon Localization and Phonon Confinement, L Cui and GS Wei and Z Li and XZ Du, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 165, 120685 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2020.120685) abstract

86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy, DH Lu and H Wang and MH Chen and L Lin and R Car and WN E and WL Jia and LF Zhang, COMPUTER PHYSICS COMMUNICATIONS, 259, 107624 (2021). (DOI: 10.1016/j.cpc.2020.107624) abstract

Simulation study of helium bubble coalescence in tungsten at various temperatures relevant to fusion conditions, J Zhan and T Okita and MY Ye and D Kato and K Suzuki, COMPUTATIONAL MATERIALS SCIENCE, 187, 110076 (2021). (DOI: 10.1016/j.commatsci.2020.110076) abstract

Interaction potential function for the deformation analysis of potassium dihydrogen phosphate using molecular dynamics simulation, SY Yang and LC Zhang and HT Xie and WD Liu, COMPUTATIONAL MATERIALS SCIENCE, 187, 110122 (2021). (DOI: 10.1016/j.commatsci.2020.110122) abstract

Investigation on the stability and antifouling properties of polyvinylidene fluoride (PVDF)-zwitterion mixed matrix membranes (MMMs) using molecular dynamics simulation (MDS), VT Bui and A Abdelrasoul and DW McMartin, COMPUTATIONAL MATERIALS SCIENCE, 187, 110079 (2021). (DOI: 10.1016/j.commatsci.2020.110079) abstract

Molecular dynamics simulations of spontaneous and seeded nucleation and theoretical calculations for zinc selenide, L Separdar and JP Rino and ED Zanotto, COMPUTATIONAL MATERIALS SCIENCE, 187, 110124 (2021). (DOI: 10.1016/j.commatsci.2020.110124) abstract

Segregation and embrittlement of gold grain boundaries, D Scheiber, COMPUTATIONAL MATERIALS SCIENCE, 187, 110110 (2021). (DOI: 10.1016/j.commatsci.2020.110110) abstract

A DFT accurate machine learning description of molten ZnCl2 and its mixtures: 2. Potential development and properties prediction of ZnCl2 -NaCl-KCl ternary salt for CSP, GCQ Pan and J Ding and YF Du and DO Lee and YT Lu, COMPUTATIONAL MATERIALS SCIENCE, 187, 110055 (2021). (DOI: 10.1016/j.commatsci.2020.110055) abstract

Atomistic investigation on initiation of stress corrosion cracking of polycrystalline Ni60Cr30Fe10 alloys under high-temperature water by reactive molecular dynamics simulation, XL Liu and SY Kim and SH Lee and B Lee, COMPUTATIONAL MATERIALS SCIENCE, 187, 110087 (2021). (DOI: 10.1016/j.commatsci.2020.110087) abstract

Atomistic simulations on orientation dependent martensitic transformation during nanoindentation of NiTi shape-memory alloys, WS Ko and JB Jeon, COMPUTATIONAL MATERIALS SCIENCE, 187, 110127 (2021). (DOI: 10.1016/j.commatsci.2020.110127) abstract

Graphene-based nanoscale version of da Vinci's reciprocal structures, AF Fonseca and DS Galvao, COMPUTATIONAL MATERIALS SCIENCE, 187, 110105 (2021). (DOI: 10.1016/j.commatsci.2020.110105) abstract

An atomistic investigation on the wear of diamond during atomic force microscope tip-based nanomachining of gallium arsenide, PF Fan and S Goel and XC Luo and YD Yan and YQ Geng and YZ Wang, COMPUTATIONAL MATERIALS SCIENCE, 187, 110115 (2021). (DOI: 10.1016/j.commatsci.2020.110115) abstract

Effects of cell defects on the mechanical and thermal properties of carbon honeycombs, Y Du and JL Zhou and PH Ying and J Zhang, COMPUTATIONAL MATERIALS SCIENCE, 187, 110125 (2021). (DOI: 10.1016/j.commatsci.2020.110125) abstract

Surface segregation in multicomponent high entropy alloys: Atomistic simulations versus a multilayer analytical model, D Chatain and P Wynblatt, COMPUTATIONAL MATERIALS SCIENCE, 187, 110101 (2021). (DOI: 10.1016/j.commatsci.2020.110101) abstract

Twisted bilayer graphene/h-BN under impact of a nano-projectile, X Yang and B Zhang, APPLIED SURFACE SCIENCE, 538, 148030 (2021). (DOI: 10.1016/j.apsusc.2020.148030) abstract

Simplified force field for molecular dynamics simulations of amorphous SiO2 for solar applications, A Anagnostopoulos and A Alexiadis and YL Ding, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 160, 106647 (2021). (DOI: 10.1016/j.ijthermalsci.2020.106647) abstract

Associating GB characteristics with its sink efficiency in absorbing Frank loops in Cu, J Chen and K Dang and HT Vo and P Hosemann and SJ Fensin, SCRIPTA MATERIALIA, 192, 61-66 (2021). (DOI: 10.1016/j.scriptamat.2020.10.006) abstract

Statistical Characterization of the Yield Stress of Nanoparticles, L Yang and JJ Bian and WK Yuan and GF Wang, ACTA MECHANICA SOLIDA SINICA, 34, 149-156 (2021). (DOI: 10.1007/s10338-020-00212-w) abstract

Self-accommodated defect structures modifying the growth of Laves phase, T Yang and Y Kong and JB Lu and ZJ Zhang and MJ Yang and N Yan and K Li and Y Du, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 62, 203-213 (2021). (DOI: 10.1016/j.jmst.2020.05.042) abstract

Molecular dynamics investigation on the interfacial shear creep between carbon fiber and epoxy matrix, LH Tam and JQ Jiang and ZC Yu and J Orr and C Wu, APPLIED SURFACE SCIENCE, 537, 148013 (2021). (DOI: 10.1016/j.apsusc.2020.148013) abstract

Effects of H-2 pre-etching on BN seed morphology and induced graphene synthesis on Cu substrate: A theoretical study, XC Sun and XY Luo and YL Li and FP Yu and X Zhao and L Yang, APPLIED SURFACE SCIENCE, 537, 148093 (2021). (DOI: 10.1016/j.apsusc.2020.148093) abstract

Galvanic oxidation of bimetallic Zn-Fe nanoparticles for oxygen scavenging, A Castro and I Carvalho and L Marques and PJ Ferreira and A Cavaleiro and S Carvalho and VS Calderon, APPLIED SURFACE SCIENCE, 537, 147896 (2021). (DOI: 10.1016/j.apsusc.2020.147896) abstract

Relative Resolution: A Computationally Efficient Implementation in LAMMPS, M Chaimovich and A Chaimovich, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 1045-1059 (2021). (DOI: 10.1021/acs.jctc.0c01003) abstract

Interaction of a dislocation pileup with 332 tilt grain boundary in bcc metals studied by MD simulations, N Kvashin and N Anento and D Terentyev and A Bakaev and A Serra, PHYSICAL REVIEW MATERIALS, 5, 013605 (2021). (DOI: 10.1103/PhysRevMaterials.5.013605) abstract

Deep learning of accurate force field of ferroelectric HfO2, J Wu and YZ Zhang and LF Zhang and S Liu, PHYSICAL REVIEW B, 103, 024108 (2021). (DOI: 10.1103/PhysRevB.103.024108) abstract

On the theoretical and molecular dynamic methods for natural frequencies of multilayer graphene nanosheets incorporating nonlocality and interlayer shear effects, M Nikfar and E Taati and M Asghari, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES (2021). (DOI: 10.1080/15376494.2021.1880675) abstract

High-Throughput 3D Ensemble Characterization of Individual Core-Shell Nanoparticles with X-ray Free Electron Laser Single-Particle Imaging, DH Cho and Z Shen and Y Ihm and DH Wi and C Jung and D Nam and S Kim and SY Park and KS Kim and D Sung and H Lee and JY Shin and J Hwang and SY Lee and SY Lee and SW Han and DY Noh and ND Loh and CY Song, ACS NANO, 15, 4066-4076 (2021). (DOI: 10.1021/acsnano.0c07961) abstract

Atomic Scale Characterization of Fluxional Cation Behavior on Nanoparticle Surfaces: Probing Oxygen Vacancy Creation/Annihilation at Surface Sites, EL Lawrence and BDA Levin and T Boland and SLY Chang and PA Crozier, ACS NANO, 15, 2624-2634 (2021). (DOI: 10.1021/acsnano.0c07584) abstract

A new one-site coarse-grained model for water: Bottom-up many-body projected water (BUMPer). I. General theory and model, J Jin and YN Han and AJ Pak and GA Voth, JOURNAL OF CHEMICAL PHYSICS, 154, 044104 (2021). (DOI: 10.1063/5.0026651) abstract

A new one-site coarse-grained model for water: Bottom-up many-body projected water (BUMPer). II. Temperature transferability and structural properties at low temperature, J Jin and AJ Pak and YN Han and GA Voth, JOURNAL OF CHEMICAL PHYSICS, 154, 044105 (2021). (DOI: 10.1063/5.0026652) abstract

Quantitative bridging between full-atomistic and bead-spring models for polybutadiene and poly(butadiene-styrene) copolymers, A Baba and Y Masubuchi, JOURNAL OF CHEMICAL PHYSICS, 154, 044901 (2021). (DOI: 10.1063/5.0036555) abstract

Dipolar relaxation in thin films of supramolecular stacks of benzenecarboxamides and insights to enhance their ferroelectric characteristics, DB Korlepara and S Balasubramanian, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 3152-3159 (2021). (DOI: 10.1039/d0cp05239f) abstract

Hydrogen abstraction/addition reactions in soot surface growth, QZ Chu and BL Shi and HY Wang and DP Chen and LJ Liao, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 3071-3086 (2021). (DOI: 10.1039/d0cp06406h) abstract

Locomotion of the C-60-based nanomachines on graphene surfaces, SM Mofidi and HN Pishkenari and MR Ejtehadi and AV Akimov, SCIENTIFIC REPORTS, 11, 2576 (2021). (DOI: 10.1038/s41598-021-82280-7) abstract

Crystallization of the P3Sn4 Phase upon Cooling P2Sn5 Liquid by Molecular Dynamics Simulation Using a Machine Learning Interatomic Potential, C Zhang and Y Sun and HD Wang and F Zhang and TQ Wen and KM Ho and CZ Wang, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 3127-3133 (2021). (DOI: 10.1021/acs.jpcc.0c08873) abstract

Role of Nanoscale Interfacial Proximity in Contact Freezing in Water, S Hussain and A Haji-Akbari, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 143, 2272-2284 (2021). (DOI: 10.1021/jacs.0c10663) abstract

Simulating the fabrication of aluminium oxide tunnel junctions, MJ Cyster and JS Smith and N Vogt and G Opletal and SP Russo and JH Cole, NPJ QUANTUM INFORMATION, 7, 12 (2021). (DOI: 10.1038/s41534-020-00360-4) abstract

Unprecedented combination of strength and ductility in laser welded NiCoCr medium entropy alloy joints, ZY Zhu and SH Yan and H Chen and GQ Gou, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 803, 140501 (2021). (DOI: 10.1016/j.msea.2020.140501) abstract

Effectiveness of coarse graining degree and speedup on the dynamic properties of homopolymer, LJ Liao and CY Meng and CG Huang, JOURNAL OF MOLECULAR MODELING, 27, 55 (2021). (DOI: 10.1007/s00894-020-04661-5) abstract

Deep learning for characterizing the self-assembly of three-dimensional colloidal systems, J O'Leary and RF Mao and EJ Pretti and JA Paulson and J Mittal and A Mesbah, SOFT MATTER, 17, 989-999 (2021). (DOI: 10.1039/d0sm01853h) abstract

Additive-induced ordered structures formed by PC71BM fullerene derivatives, PV Komarov and MD Malyshev and TC Yang and CT Chiang and HL Liao and DV Guseva and VY Rudyak and VA Ivanov and SH Tung, SOFT MATTER, 17, 810-814 (2021). (DOI: 10.1039/d0sm02240c) abstract

Precise Molecular-Level Modification of Nafion with Bismuth Oxide Clusters for High-performance Proton-Exchange Membranes, BL Liu and B Hu and J Du and DM Cheng and HY Zang and X Ge and HQ Tan and YH Wang and XZ Duan and Z Jin and W Zhang and YG Li and ZM Su, ANGEWANDTE CHEMIE- INTERNATIONAL EDITION, 60, 6076-6085 (2021). (DOI: 10.1002/anie.202012079) abstract

Structural Evolution of High-Rank Coals during Coalification and Graphitization: X-ray Diffraction, Raman Spectroscopy, High-Resolution Transmission Electron Microscopy, and Reactive Force Field Molecular Dynamics Simulation Study, S Zhang and BT Song and CX Cao and H Zhang and QF Liu and K Li and BJ Teppen, ENERGY & FUELS, 35, 2087-2097 (2021). (DOI: 10.1021/acs.energyfuels.0c03649) abstract

Molecular Dynamics Simulations of Self-Healing Topological Copolymers with a Comblike Structure, Y Fang and TK Yue and S Li and ZY Zhang and J Liu and LQ Zhang, MACROMOLECULES, 54, 1095-1105 (2021). (DOI: 10.1021/acs.macromol.0c02056) abstract

Quantification of the Role of Chemical Desorption in Molecular Clouds, A Fredon and AK Radchenko and HM Cuppen, ACCOUNTS OF CHEMICAL RESEARCH, 54, 745-753 (2021). (DOI: 10.1021/acs.accounts.0c00636) abstract

Mode Coarsening or Fracture: Energy Transfer Mechanisms in Dynamic Buckling of Rods, E Villermaux and K Keremidis and N Vandenberghe and MJA Qomi and FJ Ulm, PHYSICAL REVIEW LETTERS, 126, 045501 (2021). (DOI: 10.1103/PhysRevLett.126.045501) abstract

Simulation of pandemics in real cities: enhanced and accurate digital laboratories, A Alexiadis and A Albano and A Rahmat and M Yildiz and A Kefal and M Ozbulut and N Bakirci and DA Garzon-Alvarado and CA Duque- Daza and JH Eslava-Schmalbach, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 477, 20200653 (2021). (DOI: 10.1098/rspa.2020.0653) abstract

Molecular dynamics studies of the grain-size dependent hydrogen diffusion coefficient of nanograined Fe, XY Zhou and JH Zhu and HH Wu, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 46, 5842-5851 (2021). (DOI: 10.1016/j.ijhydene.2020.11.131) abstract

Efficient hydrogen storage in defective graphene and its mechanical stability: A combined density functional theory and molecular dynamics simulation study, GK Sunnardianto and G Bokas and A Hussein and C Walters and OA Moultos and P Dey, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 46, 5485-5494 (2021). (DOI: 10.1016/j.ijhydene.2020.11.068) abstract

Understanding Structural and Transport Properties of Dissolved Li2S8 in Ionic Liquid Electrolytes through Molecular Dynamics Simulations, TY Hu and YL Wang and F Huo and HY He and SJ Zhang, CHEMPHYSCHEM, 22, 419-429 (2021). (DOI: 10.1002/cphc.202000555) abstract

Universal Strength Scaling in Carbon Nanotube Bundles with Frictional Load Transfer, N Gupta and JM Alred and ES Penev and BI Yakobson, ACS NANO, 15, 1342-1350 (2021). (DOI: 10.1021/acsnano.0c08588) abstract

Strengthening and Toughening Hierarchical Nanocellulose via Humidity- Mediated Interface, YZ Hou and QF Guan and J Xia and ZC Ling and ZZ He and ZM Han and HB Yang and P Gu and YB Zhu and SH Yu and HA Wu, ACS NANO, 15, 1310-1320 (2021). (DOI: 10.1021/acsnano.0c08574) abstract

Unified Description of the Specific