LAMMPS website

LAMMPS Publications

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

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

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


2023 2022 2021 2020 2019 2018 2017 2016 2015 2014 2013 2012 2011 2010 2009 2008 2007 2006 2005 2004 2003 2002 2001 2000 and before

2023

Effect of serrated grain boundary on tensile and creep properties of a precipitation strengthened high entropy alloy, JL Lee and PT Wang and KC Lo and PK Shen and NT Tsou and K Kakehi and H Murakami and CW Tsai and S Gorsse and AC Yeh, SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS, 24, 2158043 (2023). (DOI: 10.1080/14686996.2022.2158043) (abstract)

Determination of optimal potential parameters for the self-assembly of various lattice structures, JH Kim and S Cho, NANOCOMPOSITES, 9, 18-29 (2023). (DOI: 10.1080/20550324.2023.2170028) (abstract)

Molecular dynamics study on dynamic mechanical behaviour of FeCoCrCuNi high entropy alloy, Q Li and CL Jiang and Y Du, MATERIALS TECHNOLOGY, 38, 2200660 (2023). (DOI: 10.1080/10667857.2023.2200660) (abstract)

Calculation of Melting Temperature Using Nonequilibrium Thermodynamic Integration Methods, CT Nguyen and DT Ho and VH Ho and SY Kim, ADVANCED THEORY AND SIMULATIONS (2023). (DOI: 10.1002/adts.202300588) (abstract)

Integrated Ink Printing Paper Based Self-Powered Electrochemical Multimodal Biosensing (IFP-Multi) with ChatGPT-Bioelectronic Interface for Personalized Healthcare Management, CY Xiong and WH Dang and Q Yang and QS Zhou and MX Shen and QC Xiong and M An and X Jiang and YH Ni and XL Ji, ADVANCED SCIENCE (2023). (DOI: 10.1002/advs.202305962) (abstract)

Kinetically Stable and Highly Ordered Two-Dimensional CN2 Crystal Structures, K Nolkemper and M Antonietti and TD Kühne and SA Ghasemi, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 330-338 (2023). (DOI: 10.1021/acs.jpcc.3c03539) (abstract)

MD Simulation of Water Using a Rigid Body Description Requires a Small Time Step to Ensure Equipartition, DN Asthagiri and TL Beck, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 368-374 (2023). (DOI: 10.1021/acs.jctc.3c01153) (abstract)

pSPICA Force Field Extended for Proteins and Peptides, Y Miyazaki and W Shinoda, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 64, 532-542 (2023). (DOI: 10.1021/acs.jcim.3c01611) (abstract)

Molecular dynamics investigation of the effects of thin periodic defective graphene on the interfacial thermal resistance at liquid-solid interfaces, ZW Jiang and M Shibahara, NUMERICAL HEAT TRANSFER PART A-APPLICATIONS (2023). (DOI: 10.1080/10407782.2023.2300355) (abstract)

Correlated Hybrid DNA Structures Explored by the oxDNA Model, YP Qiao and CL Ren, LANGMUIR, 40, 109-117 (2023). (DOI: 10.1021/acs.langmuir.3c02231) (abstract)

Strain induced electrochemical behaviors of ionic liquid electrolytes in an electrochemical double layer capacitor: Insights from molecular dynamics simulations, T Roy and S Goel and LT Costa and MM Titirici and GJ Offer and M Marinescu and HZ Wang, JOURNAL OF CHEMICAL PHYSICS, 159, 244308 (2023). (DOI: 10.1063/5.0166976) (abstract)

Unveiling the Influence of Ionic Liquid on the Interfacial Structure and Capacitive Performance of Water-in-Salt Electrolytes at Graphite Electrodes, HS Dhattarwal and HK Kashyap, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 536-542 (2023). (DOI: 10.1021/acs.jpcc.3c06538) (abstract)

Hydrogen irradiation-driven computational surface chemistry of lithium oxide and hydroxide, PS Krstic and S Dwivedi and ET Ostrowski and S Abe and A Maan and ACT van Duin and BE Koel, JOURNAL OF CHEMICAL PHYSICS, 159, 244703 (2023). (DOI: 10.1063/5.0177460) (abstract)

Direct measurement of the structural change associated with amorphous solidification using static scattering of coherent radiation, CF Petersen and P Harrowell, JOURNAL OF CHEMICAL PHYSICS, 159, 244506 (2023). (DOI: 10.1063/5.0177251) (abstract)

Coherent and incoherent phonon transport in periodic nitrogen-doped graphene, X Li and YG Liu and HX Li, JOURNAL OF APPLIED PHYSICS, 134, 244301 (2023). (DOI: 10.1063/5.0174005) (abstract)

Self-Organized States from Solutions of Active Ring Polymers in Bulk and under Confinement, JP Miranda and E Locatelli and C Valeriani, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2023). (DOI: 10.1021/acs.jctc.3c00818) (abstract)

Molecular Design of Functional Polymers for Silica Scale Inhibition, M Kaneda and DP Dong and YA Chen and XW Zhang and YZ Xue and VS Bryantsev and M Elimelech and MJ Zhong, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 58, 871-882 (2023). (DOI: 10.1021/acs.est.3c06504) (abstract)

Origami Metamaterials Enable Low-Stress-Driven Giant Elastocaloric Effect, J Cai and B Yang and A Akbarzadeh, ACS NANO, 18, 894-908 (2023). (DOI: 10.1021/acsnano.3c09516) (abstract)

Molecular Simulation of Lithium Carbonate Reactive Vapor-Liquid Equilibria Using a Deep Potential Model, D Kussainova and AZ Panagiotopoulos, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 69, 204-214 (2023). (DOI: 10.1021/acs.jced.3c00580) (abstract)

Direct Visualization of Aluminum Particle Wetting on Carbon Using In Situ Laser Heating TEM, S Kumari and V Ortalan, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 508-515 (2023). (DOI: 10.1021/acs.jpcc.3c06492) (abstract)

Impact of crystalline orientation on Cu-Cu solid-state bonding behavior by molecular dynamics simulations, H Tatsumi and CR Kao and H Nishikawa, SCIENTIFIC REPORTS, 13, 23030 (2023). (DOI: 10.1038/s41598-023-50427-3) (abstract)

Self-Assembly of Star-Polyelectrolytes in Various Solution Conditions, JJ Zhang and B Li, MACROMOLECULES, 57, 396-408 (2023). (DOI: 10.1021/acs.macromol.3c01580) (abstract)

Tip Growth of Quasi-Metallic Bilayer Graphene Nanoribbons with Armchair Chirality, S Lou and B Lyu and JJ Chen and XL Zhou and WW Jiang and L Qiu and PY Shen and SQ Ma and ZC Zhang and YF Xie and ZH Wu and Y Chen and KQ Xu and Q Liang and K Watanabe and T Taniguchi and LD Xian and GY Zhang and WE Ouyang and F Ding and ZW Shi, NANO LETTERS, 24, 156-164 (2023). (DOI: 10.1021/acs.nanolett.3c03534) (abstract)

Hydrophilic and Apolar Hydration in Densely Grafted Cationic Brushes and Counterions with Large Mobilities, R Ishraaq and TS Akash and A Bera and S Das, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 381-392 (2023). (DOI: 10.1021/acs.jpcb.3c07520) (abstract)

Kinetics of hydrogen and vacancy diffusion in iron: A kinetic activation relaxation technique (k-ART) study, A Khosravi and J Song and N Mousseau, PHYSICAL REVIEW MATERIALS, 7, 123605 (2023). (DOI: 10.1103/PhysRevMaterials.7.123605) (abstract)

Pressure-induced one-dimensional oxygen ion diffusion channel in lead apatite, R He and HY Wu and XJ Qin and XJ Chen and ZC Zhong, PHYSICAL REVIEW B, 108, 224114 (2023). (DOI: 10.1103/PhysRevB.108.224114) (abstract)

Modeling single-molecule stretching experiments using statistical thermodynamics, MR Buche and JM Rimsza, PHYSICAL REVIEW E, 108, 064503 (2023). (DOI: 10.1103/PhysRevE.108.064503) (abstract)

Atomistic Mechanism of Friction-Force Independence on the Normal Load and Other Friction Laws for Dynamic Structural Superlubricity, NV Brilliantov and AA Tsukanov and AK Grebenko and AG Nasibulin and IA Ostanin, PHYSICAL REVIEW LETTERS, 131, 266201 (2023). (DOI: 10.1103/PhysRevLett.131.266201) (abstract)

Metal-Organic Framework Glass as a Functional Filler Enables Enhanced Performance of Solid-State Polymer Electrolytes for Lithium Metal Batteries, JW Ding and T Du and EH Thomsen and D Andresen and MR Fischer and AK Moller and AR Petersen and AK Pedersen and LR Jensen and SW Wang and MM Smedskjaer, ADVANCED SCIENCE (2023). (DOI: 10.1002/advs.202306698) (abstract)

Structural Properties of Cyclic Polyelectrolytes in a Dilute Good Solvent, A Grzyb and K Haydukivska and JS Klos and A Erbas and J Paturej, MACROMOLECULES, 57, 226-238 (2023). (DOI: 10.1021/acs.macromol.3c01981) (abstract)

Multi-stable straw-like carbon nanotubes for mechanical programmability at microscale, J Liu and Y Ma and WJ Ren and F Pan and S Guo and YL Chen and B Ding, INTERNATIONAL JOURNAL OF SMART AND NANO MATERIALS (2023). (DOI: 10.1080/19475411.2023.2296901) (abstract)

Plasticity in diamond nanoparticles: dislocations and amorphization during loading and dislocation multiplication during unloading, F Aquistapace and D Castillo-Castro and RI González and N Amigo and GG Vidable and DR Tramontina and FJ Valencia and EM Bringa, JOURNAL OF MATERIALS SCIENCE (2023). (DOI: 10.1007/s10853-023-09223-7) (abstract)

Topological analysis and control of post-synthetic metalation sites in Zr-based metal-organic frameworks, P Gimeno-Fonquernie and J Albalad and JR Price and WM Bloch and JD Evans and CJ Doonan and CJ Sumby, JOURNAL OF MATERIALS CHEMISTRY C (2023). (DOI: 10.1039/d3tc03606e) (abstract)

Stability and Speciation of Hydrated Magnetite {111} Surfaces from Ab Initio Simulations with Relevance for Geochemical Redox Processes, AS Katheras and K Karalis and M Krack and AC Scheinost and SV Churakov, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 58, 935-946 (2023). (DOI: 10.1021/acs.est.3c07202) (abstract)

Auxetic polymer networks: The role of crosslinking, density, and disorder, A Ninarello and J Ruiz-Franco and E Zaccarelli, JOURNAL OF CHEMICAL PHYSICS, 159, 234902 (2023). (DOI: 10.1063/5.0178409) (abstract)

Finite-temperature screw dislocation core structures and dynamics in α-titanium, AW Liu and TQ Wen and J Han and DJ Srolovitz, NPJ COMPUTATIONAL MATERIALS, 9, 228 (2023). (DOI: 10.1038/s41524-023-01181-7) (abstract)

Effect of Hf and Al on Self-Diffusion in Amorphous Silica Using Molecular Dynamics, Jhalak and G Balasubramanian and PK Ray, JOM (2023). (DOI: 10.1007/s11837-023-06323-2) (abstract)

Substantial toughening by thick nanoscale amorphous intergranular films in nanocrystalline materials, YJ Huang and F Qin and KQ Dai and SH Chen and JJ Li and JJ Li, JOURNAL OF APPLIED PHYSICS, 134, 235101 (2023). (DOI: 10.1063/5.0174295) (abstract)

Modeling nuclear quantum effects on long-range electrostatics in nonuniform fluids, RC Remsing, JOURNAL OF CHEMICAL PHYSICS, 159, 234101 (2023). (DOI: 10.1063/5.0175808) (abstract)

Mode-coupling theory of lattice dynamics for classical and quantum crystals, A Castellano and JPA Batista and MJ Verstraete, JOURNAL OF CHEMICAL PHYSICS, 159, 234501 (2023). (DOI: 10.1063/5.0174255) (abstract)

Natural aging and vacancy trapping in Al-6xxx, ACP Jain and M Ceriotti and WA Curtin, JOURNAL OF MATERIALS RESEARCH (2023). (DOI: 10.1557/s43578-023-01245-w) (abstract)

Microstructure and magnetization evolution in bcc iron via direct first-principles predictions of radiation effects, E Mansouri and P Olsson, PHYSICAL REVIEW MATERIALS, 7, 123604 (2023). (DOI: 10.1103/PhysRevMaterials.7.123604) (abstract)

Computational Modeling of Hydrated Polyamine-Based Anion Exchange Membranes via Molecular Dynamics Simulation, E Tomasino and B Mukherjee and VD Neelalochana and P Scardi and N Ataollahi, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 623-634 (2023). (DOI: 10.1021/acs.jpcc.3c07118) (abstract)

Nanotube Slidetronics, W Cao and M Urbakh and O Hod, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 15, 9-14 (2023). (DOI: 10.1021/acs.jpclett.3c02681) (abstract)

Analyzing the Li-Al-O Interphase of Atomic Layer-Deposited Al2O3 Films on Layered Oxide Cathodes Using Atomistic Simulations, JA Nguyen and A Becker and K Kanhaiya and H Heinz and AW Weimer, ACS APPLIED MATERIALS & INTERFACES, 16, 1861-1875 (2023). (DOI: 10.1021/acsami.3c15080) (abstract)

Development of NaCl-MgCl2-CaCl2 Ternary Salt for High-Temperature Thermal Energy Storage Using Machine Learning, WH Dong and HQ Tian and WG Zhang and JJ Zhou and XC Pang, ACS APPLIED MATERIALS & INTERFACES, 16, 530-539 (2023). (DOI: 10.1021/acsami.3c13412) (abstract)

Reversible-to-irreversible transition of colloidal polycrystals under cyclic athermal quasistatic deformation, Khushika and L Laurson and PK Jana, PHYSICAL REVIEW E, 108, 064612 (2023). (DOI: 10.1103/PhysRevE.108.064612) (abstract)

Dislocation-grain boundary interactions in Ta: numerical, molecular dynamics, and machine learning approaches, A Kedharnath and R Kapoor and A Sarkar, JOURNAL OF MATERIALS SCIENCE (2023). (DOI: 10.1007/s10853-023-09167-y) (abstract)

Phononic dynamics in sliding friction, Y Tao and ZY Wei and Y Dong and ZQ Duan and YJ Kan and Y Zhang and YF Chen, PHYSICAL REVIEW B, 108, 214313 (2023). (DOI: 10.1103/PhysRevB.108.214313) (abstract)

Programmable oscillation of C60 inside carbon nanotubes subjected to strain gradient, M Vaezi, JOURNAL OF APPLIED PHYSICS, 134, 234301 (2023). (DOI: 10.1063/5.0180180) (abstract)

Effect of chemical short-range ordering on thermodynamics, structure, and dynamics of ZrCu-based metallic glass-forming liquids, KG Soni and JP Anadani and KN Lad, JOURNAL OF APPLIED PHYSICS, 134, 235103 (2023). (DOI: 10.1063/5.0169819) (abstract)

Freezing of water confined between calcium-silicate-hydrate layers: a coarse-grained molecular dynamics study, ZY Wang and R Yu and ZC Yu and Y Feng and EL Dong, JOURNAL OF SUSTAINABLE CEMENT-BASED MATERIALS (2023). (DOI: 10.1080/21650373.2023.2297381) (abstract)

Predicting the Raman Spectra of Liquid Water with a Monomer-Field Model, RA Lacour and JP Heindel and T Head-Gordon, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 11742-11749 (2023). (DOI: 10.1021/acs.jpclett.3c02873) (abstract)

Assessing the invasive potential of different source populations of ragweed (Ambrosia artemisiifolia L.) through genomically informed species distribution modelling, AR Putra and KA Hodgins and A Fournier- Level, EVOLUTIONARY APPLICATIONS (2023). (DOI: 10.1111/eva.13632) (abstract)

Developing an Implicit Solvation Machine Learning Model for Molecular Simulations of Ionic Media, A Coste and E Slejko and J Zavadlav and M Praprotnik, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 411-420 (2023). (DOI: 10.1021/acs.jctc.3c00984) (abstract)

Microstructure determination of PdRu immiscible alloys based on electron-pair distribution function and local elemental segregation, Z Hu and H Li and WB Zhao and W Zhou and S Hu, CELL REPORTS PHYSICAL SCIENCE, 4, 101713 (2023). (DOI: 10.1016/j.xcrp.2023.101713) (abstract)

Ultrahigh Oxygen Ion Mobility in Ferroelectric Hafnia, LY Ma and J Wu and TY Zhu and YW Huang and QY Lu and S Liu, PHYSICAL REVIEW LETTERS, 131, 256801 (2023). (DOI: 10.1103/PhysRevLett.131.256801) (abstract)

Nanofibrous Membranes from Catalytic Arene-Norbornene Annulation (CANAL)-Based Polymers for Scavenging Organic Micropollutants, MA Abdulhamid and F Topuz and DG Oldal and T Holtzl and G Szekely, ACS APPLIED POLYMER MATERIALS (2023). (DOI: 10.1021/acsapm.3c02561) (abstract)

Boron coordination and three-membered ring formation in sodium borate glasses: a machine-learning molecular dynamics study, T Kato and F Lodesani and S Urata, JOURNAL OF THE AMERICAN CERAMIC SOCIETY (2023). (DOI: 10.1111/jace.19629) (abstract)

Anomalous Water Wetting on a Hydrophilic Substrate under a High Electric Field, QH Xu and YT Shen and C Zhang and RL Xu and QF Gu and HZ Guo and S Meng, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 11735-11741 (2023). (DOI: 10.1021/acs.jpclett.3c03104) (abstract)

Predicting Ion Diffusion from the Shape of Potential Energy Landscapes, H Gustafsson and M Kozdra and B Smit and S Barthel and A Mace, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 18-29 (2023). (DOI: 10.1021/acs.jctc.3c01005) (abstract)

Reactive Simulations of Silica Functionalization with Aromatic Hydrocarbons, SR Garcia and YS Zholdassov and AB Braunschweig and A Martini, LANGMUIR, 40, 561-567 (2023). (DOI: 10.1021/acs.langmuir.3c02785) (abstract)

Atomic structure and water arrangement on K-feldspar microcline (001), T Dickbreder and F Sabath and B Reischl and RVE Nilsson and AS Foster and R Bechstein and A Kuehnle, NANOSCALE (2023). (DOI: 10.1039/d3nr05585j) (abstract)

Molecular Dynamics Simulations of Calcite Fracture in Water, QY Wang and J Rimsza and JA Harvey and P Newell and M Grünwald and AG Ilgen, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 375-383 (2023). (DOI: 10.1021/acs.jpcc.3c05702) (abstract)

Modulation of interface modes for resonance-induced enhancement of the interfacial thermal conductance in pillar-based Si/Ge nanowires, YZ Liu and YN Liu and JC Yue and L Xiong and LL Nian and SQ Hu, PHYSICAL REVIEW B, 108, 235426 (2023). (DOI: 10.1103/PhysRevB.108.235426) (abstract)

Thermophysical properties and atomic structure of liquid Zr-Nb alloys investigated by electrostatic levitation and molecular dynamics simulation, DD Zuo and J Chang and Q Wang and HP Wang, JOURNAL OF PHYSICS-CONDENSED MATTER, 35, 505903 (2023). (DOI: 10.1088/1361-648X/acf5bc) (abstract)

Effect of grain boundaries, cure, and temperature on the thermomechanical properties of epoxy/graphene composites, QY Ding and N Ding and XF Chen and WY Guo and F Zaïri, POLYMER COMPOSITES (2023). (DOI: 10.1002/pc.27998) (abstract)

Peridynamic assessment of mechanical and thermal characteristics of a defected PMMA/HA composite beam, S Akhlaghi-Fard and KH Safari and MM Mashhadi, JOURNAL OF APPLIED POLYMER SCIENCE (2023). (DOI: 10.1002/app.55062) (abstract)

Effect of heat treatment paths on the aging and rejuvenation of metallic glasses, SY Yuan and AY Liang and C Liu and L Tian and N Mousseau and PS Branicio, PHYSICAL REVIEW MATERIALS, 7, 123603 (2023). (DOI: 10.1103/PhysRevMaterials.7.123603) (abstract)

Close-Packed Ices in Nanopores, K Mochizuki and Y Adachi and K Koga, ACS NANO, 18, 347-354 (2023). (DOI: 10.1021/acsnano.3c07084) (abstract)

Hydrophobically gated memristive nanopores for neuromorphic applications, G Paulo and K Sun and G Di Muccio and A Gubbiotti and BM della Rocca and J Geng and G Maglia and M Chinappi and A Giacomello, NATURE COMMUNICATIONS, 14, 8390 (2023). (DOI: 10.1038/s41467-023-44019-y) (abstract)

Computational Prediction of Coiled-Coil Protein Gelation Dynamics and Structure, D Britton and LF Christians and CL Liu and J Legocki and YX Xiao and M Meleties and L Yang and M Cammer and SH Jia and ZH Zhang and F Mahmoudinobar and Z Kowalski and PD Renfrew and R Bonneau and DJ Pochan and AJ Pak and JK Montclare, BIOMACROMOLECULES, 25, 258-271 (2023). (DOI: 10.1021/acs.biomac.3c00968) (abstract)

Synthesis and Characterization of the New Li1+x Al1+x Si1-x O4 (x=0-0.25) Solid Electrolyte for Lithium-Ion Batteries, JG Ryu and R Balasubramaniam and V Aravindan and S Park and SJ Cho and YS Lee, ACS APPLIED MATERIALS & INTERFACES, 16, 761-771 (2023). (DOI: 10.1021/acsami.3c15221) (abstract)

Kibble-Zurek scaling of nonequilibrium phase transition in barium titanate, N Baradwaj and A Krishnamoorthy and KI Nomura and A Nakano and RK Kalia and P Vashishta, APPLIED PHYSICS LETTERS, 123, 252901 (2023). (DOI: 10.1063/5.0176312) (abstract)

Giant twist-angle dependence of thermal conductivity in bilayer graphene originating from strong interlayer coupling, HF Feng and B Liu and ZX Guo, PHYSICAL REVIEW B, 108, L241405 (2023). (DOI: 10.1103/PhysRevB.108.L241405) (abstract)

Chemical Potential of a Flexible Polymer Liquid in a Coarse-Grained Representation, M Dinpajooh and J Millis and JP Donley and MG Guenza, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 1275-1288 (2023). (DOI: 10.1021/acs.jpcb.3c06795) (abstract)

Molecular-level insight on CO2 electroreduction to formate facilitated by triazole ionic liquid interfacial microhabitat, KL Peng and SJ Zeng and GL Li and CY Jiang and CL Wang and L Yuan and L Bai and XP Zhang, AICHE JOURNAL (2023). (DOI: 10.1002/aic.18293) (abstract)

Single-model uncertainty quantification in neural network potentials does not consistently outperform model ensembles, AR Tan and S Urata and S Goldman and JCB Dietschreit and R Gómez-Bombarelli, NPJ COMPUTATIONAL MATERIALS, 9, 225 (2023). (DOI: 10.1038/s41524-023-01180-8) (abstract)

The innate interfacial elastic strain field of a transformable B2 precipitate embedded in an amorphous matrix, XL Fu and YJ Lin and MX Zhu and K Wang and JQ Wu and X Tong and WL Song and MJ Tan and YZ Yang and J Shen and G Wang and CH Shek and RO Ritchie, NPJ COMPUTATIONAL MATERIALS, 9, 226 (2023). (DOI: 10.1038/s41524-023-01182-6) (abstract)

Feasible Molecular Dynamics Simulation and Consistency of Critical Carbon Dioxide Thermophysical Properties, LX Yi, ACS OMEGA, 9, 811-816 (2023). (DOI: 10.1021/acsomega.3c06752) (abstract)

Cracking polymer coatings of paper-like surfaces: Control via block structure and, K Hasheminejad and A Scacchi and SJ Nikkhah and M Sammalkorpi, APPLIED SURFACE SCIENCE, 640, 158324 (2023). (DOI: 10.23729/63ca8eab-1ab9-4197-acea-f5c811954ce4) (abstract)

Many-body potential for simulating the self-assembly of polymer-grafted nanoparticles in a polymer matrix, YL Zhou and SL Bore and AR Tao and F Paesani and G Arya, NPJ COMPUTATIONAL MATERIALS, 9, 224 (2023). (DOI: 10.1038/s41524-023-01166-6) (abstract)

Friction and wear study of metallic contacts under dry sliding conditions: A molecular dynamics simulation-based approach, S Kumar and A Rajput and SK Paul and M Tiwari and DK Prajapati, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART J-JOURNAL OF ENGINEERING TRIBOLOGY (2023). (DOI: 10.1177/13506501231220076) (abstract)

Correlating Young's Modulus with High Thermal Conductivity in Organic Conjugated Small Molecules, JH Zeng and T Liang and JJ Zhang and DQ Liu and S Li and XH Lu and M Han and YM Yao and JB Xu and R Sun and LJ Li, SMALL (2023). (DOI: 10.1002/smll.202309338) (abstract)

An elastomer with ultrahigh strain-induced crystallization, CM Hartquist and ST Lin and JH Zhang and S Wang and M Rubinstein and XH Zhao, SCIENCE ADVANCES, 9, eadj0411 (2023). (DOI: 10.1126/sciadv.adj0411) (abstract)

Anomalous Concentration Dependence of Viscosity: Hidden Role of Cross- Correlations in Aqueous Electrolyte Solutions, S Kumar and B Bagchi, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 11031-11044 (2023). (DOI: 10.1021/acs.jpcb.3c05117) (abstract)

Evaluating shock sensitivity and decomposition of energetic materials by ReaxFF molecular dynamics, J Jiang and QY Xia and SY Xu and FQ Zhao and XH Ju, JOURNAL OF MATERIALS SCIENCE (2023). (DOI: 10.1007/s10853-023-09179-8) (abstract)

Theoretical Study of Microgel Functional Groups' Mobility, AV Sergeev and VY Rudyak and EY Kozhunova and AV Chertovich and AR Khokhlov, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 11083-11090 (2023). (DOI: 10.1021/acs.jpcb.3c06599) (abstract)

Shear banding in monodisperse polymer melt, F Peng and RK Cao and C Nie and TY Xu and LB Li, JOURNAL OF CHEMICAL PHYSICS, 159, 224902 (2023). (DOI: 10.1063/5.0178170) (abstract)

Can a coarse-grained water model capture the key physical features of the hydrophobic effect?, K Ghosh and TD Loose and GA Voth, JOURNAL OF CHEMICAL PHYSICS, 159, 224105 (2023). (DOI: 10.1063/5.0176716) (abstract)

Disclosing the Interfacial Electrolyte Structure of Na-Insertion Electrode Materials: Origins of the Desolvation Phenomenon, K Goloviznina and E Bendadesse and O Sel and JM Tarascon and M Salanne, ACS APPLIED MATERIALS & INTERFACES, 15, 59380-59388 (2023). (DOI: 10.1021/acsami.3c12815) (abstract)

Atomic Investigation of Corrosion Mechanism and Surface Degradation of Fe-Cr-Ni Alloy in Presence of Water: Advance Reactive Molecular Dynamics Simulation, R Kumar and S Kumar and RK Sahu and AJ Kailath, TRANSACTIONS OF THE INDIAN INSTITUTE OF METALS (2023). (DOI: 10.1007/s12666-023-03181-z) (abstract)

Exploring mechanical properties and failure mechanisms of aramid and PBO crystals through molecular dynamics simulations, HL Yang and M Zhou and B Li and HW Pei and YW Sun and ZY Lu and ZY Sun, JOURNAL OF CHEMICAL PHYSICS, 159, 224901 (2023). (DOI: 10.1063/5.0175010) (abstract)

A consistent comparison of lattice thermal conductivities and phonon properties of single layer and bilayer graphene systems, K Abhikeern and A Singh, JOURNAL OF APPLIED PHYSICS, 134, 224305 (2023). (DOI: 10.1063/5.0180141) (abstract)

Surfactant-Aided Stabilization of Individual Carbon Nanotubes in Water around the Critical Micelle Concentration, P Wang and RP Misra and CY Zhang and D Blankschtein and YH Wang, LANGMUIR, 40, 159-169 (2023). (DOI: 10.1021/acs.langmuir.3c02296) (abstract)

Large-scale molecular dynamics simulations of bubble collapse in water: Effects of system size, water model, and nitrogen, JL Chen and JL Prelesnik and BY Liang and YZS Sun and M Bhatt and C Knight and K Mahesh and JI Siepmann, JOURNAL OF CHEMICAL PHYSICS, 159, 224505 (2023). (DOI: 10.1063/5.0181781) (abstract)

Bioinspired, heredity-derived hierarchical bulk multifunctional copper alloys, PJ Shi and Z Shen and HG Wang and Z Li and YJ Gu and Y Li and J Yan and ZZ Lin and MY Wang and YP Yang and CY Ling and B Ding and N Min and JC Peng and JH Luan and TS Liu and WL Ren and ZS Lei and YT Zhou and Y Liu and NN Liang and PAV Aken and Y Ren and YB Zhong and C Liu and HJ Gao and YT Zhu, MATERIALS TODAY, 71, 22-37 (2023). (DOI: 10.1016/j.mattod.2023.11.003) (abstract)

Using Metadynamics to Reveal Extractant Conformational Free Energy Landscapes, XY Wang and MJ Servis, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 263-272 (2023). (DOI: 10.1021/acs.jpcb.3c06637) (abstract)

Disentangling Cation and Anion Dynamics in Li3PS4 Solid Electrolytes, FN Forrester and JA Quirk and T Famprikis and JA Dawson, CHEMISTRY OF MATERIALS, 34, 10561-10571 (2023). (DOI: 10.1021/acs.chemmater.2c02637) (abstract)

Data Efficient and Stability Indicated Sampling for Developing Reactive Machine Learning Potential to Achieve Ultralong Simulation in Lithium- Metal Batteries, LK Xu and W Shao and HS Jin and Q Wang, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 24106-24117 (2023). (DOI: 10.1021/acs.jpcc.3c05522) (abstract)

Diffuson-Dominated and Ultra Defect-Tolerant Two-Channel Thermal Transport in Hybrid Halide Perovskites, ZL Cai and SC Lin and MR Ahmadian-Yazdi and CY Zhao, ADVANCED FUNCTIONAL MATERIALS (2023). (DOI: 10.1002/adfm.202307648) (abstract)

Ultralow Lattice Thermal Transport and Considerable Wave-like Phonon Tunneling in Chalcogenide Perovskite BaZrS3, Y Wu and Y Chen and ZX Fang and YM Ding and QQ Li and K Xue and HZ Shao and H Zhang and LJ Zhou, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 11465-11473 (2023). (DOI: 10.1021/acs.jpclett.3c02940) (abstract)

Quantifying the Relevance of Long-Range Forces for Crystal Nucleation in Water, RJ Zhao and ZY Zou and JD Weeks and P Tiwary, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 9093-9101 (2023). (DOI: 10.1021/acs.jctc.3c01120) (abstract)

Derived Coarse-Grained Potentials for Semicrystalline Polymers with a Blended Multistate Iterative Boltzmann Inversion Method, O Eghlidos and J Oswald, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 9445-9456 (2023). (DOI: 10.1021/acs.jctc.3c00935) (abstract)

Integrated Quantum-Classical Protocol for the Realistic Description of Solvated Multinuclear Mixed-Valence Transition-Metal Complexes and Their Solvatochromic Properties, G Prampolini and A Andersen and BI Poulter and M Khalil and N Govind and E Biasin and M Pastore, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2023). (DOI: 10.1021/acs.jctc.3c01084) (abstract)

Microstructural mechanisms of hysteresis and transformation width in NiTi alloy from molecular dynamics simulations, G Plummer and M Mendelev and O Benafan and JW Lawson, JOURNAL OF PHYSICS-CONDENSED MATTER, 35, 495404 (2023). (DOI: 10.1088/1361-648X/acf6a3) (abstract)

Machine learning molecular dynamics simulation of CO-driven formation of Cu clusters on the Cu(111) surface, HH Halim and R Ueda and Y Morikawa, JOURNAL OF PHYSICS-CONDENSED MATTER, 35, 495001 (2023). (DOI: 10.1088/1361-648X/acf2d8) (abstract)

An empirical potential for simulating hydrogen isotope retention in highly irradiated tungsten, DR Mason and D Nguyen-Manh and VW Lindblad and FG Granberg and MY Lavrentiev, JOURNAL OF PHYSICS-CONDENSED MATTER, 35, 495901 (2023). (DOI: 10.1088/1361-648X/acf25f) (abstract)

Thermodynamics of Water and Ice from a Fast and Scalable First- Principles Neuroevolution Potential, ZK Chen and ML Berrens and KT Chan and ZY Fan and D Donadio, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 69, 128-140 (2023). (DOI: 10.1021/acs.jced.3c00561) (abstract)

Development of Poly(vinylpyrrolidone)-co-poly(cyclohexyl vinyl ether) as Kinetic Hydrate Inhibitors through Molecular Simulation and Experiment, LW Cheng and YF Li and JL Cui and B Liu and GJ Chen, ENERGY & FUELS, 37, 19513-19525 (2023). (DOI: 10.1021/acs.energyfuels.3c03716) (abstract)

Ligand-Mediated Interaction of Nanoparticles with Lipid Membranes, S Mathew and M Laradji and PBS Kumar, MACROMOLECULAR THEORY AND SIMULATIONS (2023). (DOI: 10.1002/mats.202300058) (abstract)

Carbon Nanotube-Directed 7 GPa Heterocyclic Aramid Fiber and Its Application in Artificial Muscles, D Yan and JJ Luo and SJ Wang and XC Han and XD Lei and K Jiao and XQ Wu and L Qian and XS Zhang and XX Zhao and JT Di and Z Zhang and ZF Gao and J Zhang, ADVANCED MATERIALS (2023). (DOI: 10.1002/adma.202306129) (abstract)

Light-Augmented Multi-ion Interaction in MXene Membrane for Simultaneous Water Treatment and Osmotic Power Generation, JX Xia and HF Gao and SF Pan and T Huang and L Zhang and KY Sui and J Gao and XL Liu and L Jiang, ACS NANO, 17, 25269-25278 (2023). (DOI: 10.1021/acsnano.3c08487) (abstract)

Surface Morphologies of Polyzwitterionic Brushes Induced by Electrostatic Strength and Counterion Valence, QH Hao and F Yang and C Qing and HG Tan, CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 44, 20230279 (2023). (DOI: 10.7503/cjcu20230279) (abstract)

Enhancing the impact property of high-entropy alloys with graphene layers: a molecular dynamics study, QX Pei and WH Li and ZH Aitken and P Liu and YW Zhang, JOURNAL OF MATERIALS SCIENCE, 58, 18105-18119 (2023). (DOI: 10.1007/s10853-023-09173-0) (abstract)

Atomistic fracture in bcc iron revealed by active learning of Gaussian approximation potential, L Zhang and G Csányi and E van der Giessen and F Maresca, NPJ COMPUTATIONAL MATERIALS, 9, 217 (2023). (DOI: 10.1038/s41524-023-01174-6) (abstract)

Spontaneous Transition of Spherical Coacervate to Vesicle-Like Compartment, H Choi and Y Hong and S Najafi and SY Kim and JE Shea and DS Hwang and YS Choi, ADVANCED SCIENCE (2023). (DOI: 10.1002/advs.202305978) (abstract)

Computational approach for investigating nanoscale interfacial ice adhesion trends, A Vincent and M Pervier and H Pervier and D Nalianda, RSC ADVANCES, 13, 36088-36097 (2023). (DOI: 10.1039/d3ra04854c) (abstract)

Machine-learned interatomic potentials: Recent developments and prospective applications, V Eyert and J Wormald and WA Curtin and E Wimmer, JOURNAL OF MATERIALS RESEARCH (2023). (DOI: 10.1557/s43578-023-01239-8) (abstract)

Assessment of GAFF and OPLS Force Fields for Urea: Crystal and Aqueous Solution Properties, S Anker and D McKechnie and P Mulheran and J Sefcik and K Johnston, CRYSTAL GROWTH & DESIGN, 24, 143-158 (2023). (DOI: 10.1021/acs.cgd.3c00785) (abstract)

Neural Network Approach for a Rapid Prediction of Metal-Supported Borophene Properties, P Mignon and AR Allouche and NR Innis and C Bousige, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 145, 27857-27866 (2023). (DOI: 10.1021/jacs.3c11549) (abstract)

Anisotropic Interfacial Force Field for Interfaces of Water with Hexagonal Boron Nitride, ZC Feng and ZK Lei and YP Yao and JX Liu and BZ Wu and WE Ouyang, LANGMUIR, 39, 18198-18207 (2023). (DOI: 10.1021/acs.langmuir.3c01612) (abstract)

Coarse-Graining and Forecasting Atomic Material Simulations with Descriptors, TD Swinburne, PHYSICAL REVIEW LETTERS, 131, 236101 (2023). (DOI: 10.1103/PhysRevLett.131.236101) (abstract)

Coherent and semicoherent α/β interfaces in titanium: structure, thermodynamics, migration, SQ Wang and TQ Wen and J Han and DJ Srolovitz, NPJ COMPUTATIONAL MATERIALS, 9, 216 (2023). (DOI: 10.1038/s41524-023-01170-w) (abstract)

Ionic Liquids: An Ideal Solvent for Tuning the UCST Phase Behavior of Polymer Gels, L Chen and CJ Lin and C Zhao and XZ Duan and TY Zhao and MJ Liu, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 10903-10911 (2023). (DOI: 10.1021/acs.jpcb.3c05811) (abstract)

Toward a Unified Description of the Electrostatic Assembly of Microgels and Nanoparticles, F Brasili and G Del Monte and A Capocefalo and E Chauveau and E Buratti and S Casciardi and D Truzzolillo and S Sennato and E Zaccarelli, ACS APPLIED MATERIALS & INTERFACES, 15, 58770-58783 (2023). (DOI: 10.1021/acsami.3c14608) (abstract)

Automatic Potential Energy Surface Exploration by Accelerated Reactive Molecular Dynamics Simulations: From Pyrolysis to Oxidation Chemistry, WA Kopp and C Huang and YQ Zhao and PY Yu and F Schmalz and L Krep and K Leonhard, JOURNAL OF PHYSICAL CHEMISTRY A, 127, 10681-10692 (2023). (DOI: 10.1021/acs.jpca.3c05253) (abstract)

Introduction of Metal Coordination Bonds into Conjugated Polymers to Increase Carrier Mobility and Stretchability, R Chen and Y Zhou and JC Zhao and YD Liu and T Zhang and XY Liu and JH Li and HX Li and YT Liu and ZY Sun and XZ Duan and WH Zhang and YC Han, MACROMOLECULES, 56, 10067-10081 (2023). (DOI: 10.1021/acs.macromol.3c01693) (abstract)

The influence of lead on mechanical properties of BCC and FCC iron from a constructed bond-order potential, DK Peng and JL Hu and YC Jiang and L Sun and HR Gong and LY Yang and CP Liang, EUROPEAN PHYSICAL JOURNAL PLUS, 138, 1082 (2023). (DOI: 10.1140/epjp/s13360-023-04668-w) (abstract)

Plasma Treatment for Achieving Oxygen Substitution in Layered MoS2 and the Room-Temperature Mid-Infrared (10 μm) Photoresponse, JH Wu and SS Li and XM Wang and Y Huang and YF Huang and HJ Chen and J Chen and JC She and SZ Deng, ACS APPLIED MATERIALS & INTERFACES, 15, 58556-58565 (2023). (DOI: 10.1021/acsami.3c11962) (abstract)

Influence of Atomic Relaxations on the Moire Flat Band Wave Functions in Antiparallel Twisted Bilayer WS2, L Molino and L Aggarwal and I Maity and R Plumadore and J Lischner and A Luican-Mayer, NANO LETTERS, 23, 11778-11784 (2023). (DOI: 10.1021/acs.nanolett.3c03735) (abstract)

Mesoscopic Modeling and Experimental Validation of Thermal and Mechanical Properties of Polypropylene Nanocomposites Reinforced By Graphene-Based Fillers, A Muhammad and R Srivastava and N Koutroumanis and D Semitekolos and E Chiavazzo and PN Pappas and C Galiotis and P Asinari and CA Charitidis and M Fasano, MACROMOLECULES, 56, 9969-9982 (2023). (DOI: 10.1021/acs.macromol.3c01529) (abstract)

In Situ TEM Characterization and Modulation for Phase Engineering of Nanomaterials, Y Han and LQ Wang and K Cao and JZ Zhou and YX Zhu and Y Hou and Y Lu, CHEMICAL REVIEWS, 123, 14119-14184 (2023). (DOI: 10.1021/acs.chemrev.3c00510) (abstract)

Accelerated Scheme to Predict Ring-Opening Polymerization Enthalpy: Simulation-Experimental Data Fusion and Multitask Machine Learning, A Toland and H Tran and LH Chen and YH Li and C Zhang and W Gutekunst and R Ramprasad, JOURNAL OF PHYSICAL CHEMISTRY A, 127, 10709-10716 (2023). (DOI: 10.1021/acs.jpca.3c05870) (abstract)

Understanding Deformation Behavior in Sintered Fe36Ni Alloy Through Nanoindentation Experiments and Molecular Dynamics Simulation, SK Sahni and S Bhowmick and A Upadhyaya, ADVANCED ENGINEERING MATERIALS (2023). (DOI: 10.1002/adem.202301460) (abstract)

All-atom molecular dynamics simulation of structure, dynamics and mechanics of elastomeric polymer materials in a wide range of pressure and temperature, S Li and HH Zhao and TK Yue and LQ Zhang and YL Chen and J Liu, MOLECULAR SYSTEMS DESIGN & ENGINEERING (2023). (DOI: 10.1039/d3me00159h) (abstract)

Oxidation-induced superelasticity in metallic glass nanotubes, FC Li and ZB Zhang and HR Liu and WQ Zhu and TY Wang and M Park and JY Zhang and N Boenninghoff and XB Feng and HT Zhang and JH Luan and JG Wang and XD Liu and TH Chang and JP Chu and Y Lu and YH Liu and PF Guan and Y Yang, NATURE MATERIALS (2023). (DOI: 10.1038/s41563-023-01733-8) (abstract)

Revealing the deformation mechanisms of ⟨110⟩ symmetric tilt grain boundaries in CoCrNi medium-entropy alloy, DP Hua and Q Zhou and YR Shi and S Li and K Hua and HF Wang and SZ Li and WM Liu, INTERNATIONAL JOURNAL OF PLASTICITY, 171, 103832 (2023). (DOI: 10.1016/j.ijplas.2023.103832) (abstract)

Engineering Vacancies for the Creation of Antisite Defects in Chemical Vapor Deposition Grown Monolayer MoS2 and WS2 via Proton Irradiation, B Ozden and TY Zhang and MZ Liu and A Fest and DA Pearson and E Khan and S Uprety and JE Razon and J Cherry and K Fujisawa and H Liu and N Perea-López and K Wang and T Isaacs-Smith and M Park and M Terrones, ACS NANO, 17, 25101-25117 (2023). (DOI: 10.1021/acsnano.3c07752) (abstract)

Enzymatic metabolons dramatically enhance metabolic fluxes of low- efficiency biochemical reactions, S Ranganathan and JL Liu and E Shakhnovich, BIOPHYSICAL JOURNAL, 122, 4555-4566 (2023). (DOI: 10.1016/j.bpj.2023.10.033) (abstract)

Incommensurate grain-boundary atomic structure, T Seki and T Futazuka and N Morishige and R Matsubara and Y Ikuhara and N Shibata, NATURE COMMUNICATIONS, 14, 7806 (2023). (DOI: 10.1038/s41467-023-43536-0) (abstract)

Diffusion and Coalescence of Phosphorene Monovacancies Studied Using High-Dimensional Neural Network Potentials, L Kyvala and A Angeletti and C Franchini and C Dellago, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 23743-23751 (2023). (DOI: 10.1021/acs.jpcc.3c05713) (abstract)

Machine-Learning-Assisted Investigation of the Diffusion of Hydrogen in Brine by Performing Molecular Dynamics Simulation, SH Bhimineni and TH Zhou and S Mahmoodpour and M Singh and W Li and S Bag and I Sass and F Müller-Plathe, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 62, 21385-21396 (2023). (DOI: 10.1021/acs.iecr.3c01957) (abstract)

Height-Switching in a Mixed Polymer Brush Induced by the Collapse Transition of Attractive Polymer Chains, HK Qi and X Yang and QH Yang and C Wang and MB Luo, MACROMOLECULES, 56, 9983-9993 (2023). (DOI: 10.1021/acs.macromol.3c01606) (abstract)

Impact of Molecular-level Structural Disruption on Relaxation Dynamics of Polymers with End-on and Side-on Liquid Crystal Moieties, D Becerra and Y Xu and X Wang and LM Hall, ACS NANO, 17, 24790-24801 (2023). (DOI: 10.1021/acsnano.3c05354) (abstract)

Adjustable gas adsorption and desorption via a self-shrinking nanoscroll, J Wan and K Cai and YY Kang and YJ Luo and QH Qin, APPLIED PHYSICS LETTERS, 123, 233501 (2023). (DOI: 10.1063/5.0175953) (abstract)

Nanoscale Meniscus Dynamics in Evaporating Thin Films: Insights from Molecular Dynamics Simulations, M Ozsipahi and A Beskok, LANGMUIR, 39, 18499-18508 (2023). (DOI: 10.1021/acs.langmuir.3c02830) (abstract)

Comparing theoretical predictions of radiation-free velocities of edge dislocations to molecular dynamics simulations, DN Blaschke and T Duong and MJ Demkowicz, PHYSICAL REVIEW B, 108, 224102 (2023). (DOI: 10.1103/PhysRevB.108.224102) (abstract)

The mechanical properties of TCP phase of rapidly cooled molybdenum, MS Fu and Q Zheng and AG Bu and Z Tian and Q Xie, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 27, 7946-7956 (2023). (DOI: 10.1016/j.jmrt.2023.11.240) (abstract)

A quantitative insight into strain hardening behavior of typical Hadfield steel under dynamic load, JH Zhao and GQ Li and SB Lu and XH Zhang and C Chang and KW Zhang and LF Ma, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 27, 8050-8061 (2023). (DOI: 10.1016/j.jmrt.2023.11.223) (abstract)

A molecular dynamics study on the Mie-Gruneisen equation-of-state and high strain-rate behavior of equiatomic CoCrFeMnNi, JA Stewart and JK Startt and R Dingreville, MATERIALS RESEARCH LETTERS, 11, 1055-1062 (2023). (DOI: 10.1080/21663831.2023.2280635) (abstract)

Trilayer Moiré Superlattices of MoS2 as a Simulator for the Ionic Hubbard Model on Honeycomb Lattice, HZ Zhong and ZX Su and J Kang, ADVANCED FUNCTIONAL MATERIALS (2023). (DOI: 10.1002/adfm.202311814) (abstract)

MatGPT: A Vane of Materials Informatics from Past, Present, to Future, ZL Wang and A Chen and KH Tao and YQ Han and JJ Li, ADVANCED MATERIALS (2023). (DOI: 10.1002/adma.202306733) (abstract)

Multi-step nucleation pathway of C-S-H during cement hydration from atomistic simulations, XM Aretxabaleta and J López-Zorrilla and I Etxebarria and H Manzano, NATURE COMMUNICATIONS, 14, 7979 (2023). (DOI: 10.1038/s41467-023-43500-y) (abstract)

Effects of π-π Stacking on Shale Gas Adsorption and Transport in Nanopores, FY Chen and JX Tang and J Wang, ACS OMEGA, 8, 46577-46588 (2023). (DOI: 10.1021/acsomega.3c05522) (abstract)

Glass Transition and Structure of Organic Polymers from All-Atom Molecular Simulations, M Klajmon and V Aulich and J Ludík and C Cervinka, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 62, 21437-21448 (2023). (DOI: 10.1021/acs.iecr.3c03038) (abstract)

Simulation of two nanoparticle melting to understand the conductivity drop of 3D-printed silver nanowires, T Kuruganti and PK Joshi and M Goswami, MATERIALS & DESIGN, 236, 112502 (2023). (DOI: 10.1016/j.matdes.2023.112502) (abstract)

Identification of atomic rearrangements in amorphous alloys based on machine learning, YY Xu and SD Feng and XQ Lu and LM Wang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 27, 7864-7870 (2023). (DOI: 10.1016/j.jmrt.2023.11.234) (abstract)

Effective modeling of the chromatin structure by coarse-grained methods, I Tuszynska and P Bednarz and B Wilczynski, JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2023). (DOI: 10.1080/07391102.2023.2291176) (abstract)

Self-Modifying Nanointerface Driving Ultrahigh Bidirectional Thermal Conductivity Boron Nitride-Based Composite Flexible Films, TQ Huang and XY Zhang and T Wang and HG Zhang and YW Li and H Bao and M Chen and LM Wu, NANO-MICRO LETTERS, 15, 2 (2023). (DOI: 10.1007/s40820-022-00972-9) (abstract)

Exploring the Key Mechanism of Superlubricity Behavior of DLC Film in Vacuum Environment Based on First-Principles Calculations and Molecular Dynamics Simulation, YH Liu and H Zhang and XW Wang and YY Luo, TRIBOLOGY LETTERS, 71, 113 (2023). (DOI: 10.1007/s11249-023-01790-9) (abstract)

On the role of vacancy-hydrogen complexes on dislocation nucleation and propagation in metals, A Arora and H Singh and I Adlakha and DK Mahajan, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 085006 (2023). (DOI: 10.1088/1361-651X/acfd47) (abstract)

Impact of local chemical ordering on deformation mechanisms in single- crystalline CuNiCoFe high-entropy alloys: a molecular dynamics study, SY Shuang and YX Liang and X Zhang and FP Yuan and GZ Kang and X Zhang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 085014 (2023). (DOI: 10.1088/1361-651X/ad04f3) (abstract)

Boundary slip moderated by interfacial hydrogen bond dynamics, JC Li and KL Zhang and JC Fan and HA Wu and FC Wang, MICROFLUIDICS AND NANOFLUIDICS, 27, 86 (2023). (DOI: 10.1007/s10404-023-02695-8) (abstract)

Redesign and Accelerate the AIREBO Bond-Order Potential on the New Sunway Supercomputer, P Gao and XH Duan and B Schmidt and WB Wan and JX Guo and WS Zhang and L Gan and HH Fu and W Xue and WG Liu and GW Yang, IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS, 34, 3117-3132 (2023). (DOI: 10.1109/TPDS.2023.3321927) (abstract)

Molecular simulation of bulk and confined (1,1,1,3,3-pentafluorobutane), YD Fomin and EN Tsiok and VN Ryzhov, PHYSICA SCRIPTA, 98, 125910 (2023). (DOI: 10.1088/1402-4896/ad057f) (abstract)

Insights on grain boundary effects on crack formation and propagation in Nb3Sn coatings at low temperature and high strain rates: a molecular dynamics simulation study, BH Zhu and GS Xiao and L Yang and L Liu and L Qiao, SUPERCONDUCTOR SCIENCE & TECHNOLOGY, 36, 125012 (2023). (DOI: 10.1088/1361-6668/ad06c5) (abstract)

Fast atomic crack kinking and branching in WS2, X Yang and B Zhang, PHYSICA SCRIPTA, 98, 125902 (2023). (DOI: 10.1088/1402-4896/ad052c) (abstract)

Molecular dynamic simulation of the influence of vibration effects on scratching processes in Varied crystal orientations, Z Qiu-Yang and Z Zhen-Yu and L Yu and C Jianhao and Y Sen-Bin and P Zhong-Yu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 085017 (2023). (DOI: 10.1088/1361-651X/ad0068) (abstract)

Optimizing the friction behavior of medium entropy alloy via controllable coherent nanoprecipitation, JY Kong and QH Fang and J Li, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 085019 (2023). (DOI: 10.1088/1361-651X/ad04f2) (abstract)

Interfacial Friction Evolution of DLC Films on the Fracturing Pump Plungers During the CO2 Fracturing Process: An Atomic Understanding from ReaxFF Simulations, YH Liu and PH Xu and XH Zhu and YY Luo and H Zhang and XW Wang and B Li, TRIBOLOGY LETTERS, 71, 126 (2023). (DOI: 10.1007/s11249-023-01803-7) (abstract)

Effects of sp3 bond and modulation ratios on ultra-thin diamond-like carbon coatings using molecular dynamics nanoindentation, CD Wu and NY Yeh, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 129, 839 (2023). (DOI: 10.1007/s00339-023-07127-6) (abstract)

Analysis of the mechanism of enhanced heat transfer by nanofluids, L Zhang and XY Yao and WJ Wang and SZ Wang and JB Song and HM Zhang, JOURNAL OF MOLECULAR MODELING, 29, 374 (2023). (DOI: 10.1007/s00894-023-05778-z) (abstract)

Investigating the pinhole effect on the mechanical properties of biphenylene, M Samadian and M Ajri and A Azizi and MA Hemmatpour- Khotbesara, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 129, 826 (2023). (DOI: 10.1007/s00339-023-07112-z) (abstract)

Effect of cooling rate on solidification points and atomic structures of metal nanoclusters: a molecular dynamics simulation study, MP Samantaray and SS Sarangi, PHYSICA SCRIPTA, 98, 125971 (2023). (DOI: 10.1088/1402-4896/ad0de4) (abstract)

Polyelectrolytes: From Seminal Works to the Influence of the Charge Sequence, NK Lee and MK Chae and Y Jung and A Johner and JF Joanny, POLYMERS, 15, 4593 (2023). (DOI: 10.3390/polym15234593) (abstract)

Molecular Dynamics Simulations of Displacement Cascades in BCC-Fe: Effects of Dislocation, Dislocation Loop and Grain Boundary, PD Lin and SG Cui and JF Nie and L He and WD Cui, MATERIALS, 16, 7497 (2023). (DOI: 10.3390/ma16237497) (abstract)

Strength and Deformation Behavior of Graphene Aerogel of Different Morphologies, JA Baimova and SA Shcherbinin, MATERIALS, 16, 7388 (2023). (DOI: 10.3390/ma16237388) (abstract)

Bead-Spring Simulation of Ionomer Melts-Studying the Effects of Chain- Length and Associating Group Fraction on Equilibrium Structure and Extensional Flow Behavior, SS Mohottalalage and AP Saab and A Maiti, POLYMERS, 15, 4560 (2023). (DOI: 10.3390/polym15234560) (abstract)

Study of the positional and orientational contributions to the Helmholtz free energy of a finite hard-disk system. A molecular dynamics analysis of its hexatic transition, L Mier-y-Terán and J Munguia- Valadez and JA Moreno-Razo, MOLECULAR PHYSICS (2023). (DOI: 10.1080/00268976.2023.2288702) (abstract)

Machine learning of microscopic structure-dynamics relationships in complex molecular systems, M Crippa and A Cardellini and M Cioni and G Csányi and GM Pavan, MACHINE LEARNING-SCIENCE AND TECHNOLOGY, 4, 045044 (2023). (DOI: 10.1088/2632-2153/ad0fa5) (abstract)

Enhancing laser-driven flyer velocity by optimizing of modulation period of Al/Ti reactive multilayer films, WL Gao and RZ Zhang and J Wang and ZH Huang and ZG Li and YJ Fu and GQ Luo and R Tu, JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A, 41, 063414 (2023). (DOI: 10.1116/6.0003066) (abstract)

SEM2: Introducing mechanics in cell and tissue modeling using coarse-grained homogeneous particle dynamics, S Chattaraj and M Torre and C Kalcher and A Stukowski and S Morganti and A Reali and FS Pasqualini, APL BIOENGINEERING, 7, 046118 (2023). (DOI: 10.1063/5.0166829) (abstract)

Effect of crystal orientation and temperature on the mechanical properties and fracture mechanism of silicon carbide nanowires, MA Cao and ZF Chen and L Lu and SJ Chen and ZD Ma and LX Yang, JOURNAL OF NANOPARTICLE RESEARCH, 25, 242 (2023). (DOI: 10.1007/s11051-023-05899-9) (abstract)

Effects of Grain Boundary Misorientation Angle on the Mechanical Behavior of Al Bicrystals, W Velilla-Díaz and HR Zambrano, NANOMATERIALS, 13, 3031 (2023). (DOI: 10.3390/nano13233031) (abstract)

Anisotropy of field-controlled shear viscosity of dipolar fluids, CD Fjeldstad and F Pousaneh and RE Troncoso and AS de Wijn, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, 2023, 123204 (2023). (DOI: 10.1088/1742-5468/ad06a4) (abstract)

CO2-philicity to CO2-phobicity Transition on Smooth and Stochastic Rough Cu-like Substrate Surfaces, YM Yin and LL Zhao and SC Lin, LANGMUIR, 39, 17818-17829 (2023). (DOI: 10.1021/acs.langmuir.3c02434) (abstract)

Recent progress in the JARVIS infrastructure for next-generation data- driven materials design, D Wines and R Gurunathan and KF Garrity and B Decost and AJ Biacchi and F Tavazza and K Choudhary, APPLIED PHYSICS REVIEWS, 10, 041302 (2023). (DOI: 10.1063/5.0159299) (abstract)

Understanding the Mechanism of the Structure-Dependent Mechanical Performance of Carbon-Nanotube-Based Hierarchical Networks from a Deformation Mode Perspective, X Shi and XQ He and XF Liu, NANOMATERIALS, 13, 3119 (2023). (DOI: 10.3390/nano13243119) (abstract)

Toward a continuum description of lubrication in highly pressurized nanometer-wide constrictions: The importance of accurate slip laws, A Codrignani and S Peeters and H Holey and F Stief and D Savio and L Pastewka and G Moras and K Falk and M Moseler, SCIENCE ADVANCES, 9, eadi2649 (2023). (DOI: 10.1126/sciadv.adi2649) (abstract)

Artificial Sodium Channels for Enhanced Osmotic Energy Harvesting, Q Li and K Zhou and B Zhu and XL Liu and JC Lao and J Gao and L Jiang, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 145, 28038-28048 (2023). (DOI: 10.1021/jacs.3c08902) (abstract)

Deformation Mechanism of Aluminum, Copper, and Gold in Nanoimprint Lithography Using Molecular Dynamics Simulation, A Gaikwad and M Olowe and S Desai, NANOMATERIALS, 13, 3104 (2023). (DOI: 10.3390/nano13243104) (abstract)

Engulfment and Pushing of Cylindrical Liquid Nano-Inclusion by Advancing Crystal/Melt Interface: An Atomistic Simulation Study, A Perveen and HT Liang and DV Alexandrov and MU Dad and Y Yang and MM Pineiro, NANOMATERIALS, 13, 3164 (2023). (DOI: 10.3390/nano13243164) (abstract)

A Unified Empirical Equation for Determining the Mechanical Properties of Porous NiTi Alloy: From Nanoporosity to Microporosity, BN Galimzyanov and GA Nikiforov and SG Anikeev and NV Artyukhova and AV Mokshin, CRYSTALS, 13, 1656 (2023). (DOI: 10.3390/cryst13121656) (abstract)

Nanoscale Insights into the Protection of Calcium Silicate Hydrate by Polydimethylsiloxane Coatings in Sulfate Environments: Different Degrees of Polymerization, JL Jiang and SC Li and YY Duan and MH Wang and JH Hu and DS Hou and YJ Geng and MJ Hu and ZJ Liu, COATINGS, 13, 2004 (2023). (DOI: 10.3390/coatings13122004) (abstract)

Electrorheological Effect of Suspensions of Polyaniline Nanoparticles with Different Morphologies, JH Yuan and XF Hu and XP Zhao and JB Yin, POLYMERS, 15, 4568 (2023). (DOI: 10.3390/polym15234568) (abstract)

Multi-aspect and comprehensive atomic insight: the whole process of thermolysis of HMX/Poly-NIMMO-based plastic bonded explosive, GQ Guo and F Chen and TH Li and L Dong and JL Wang and DL Cao, JOURNAL OF MOLECULAR MODELING, 29, 392 (2023). (DOI: 10.1007/s00894-023-05795-y) (abstract)

Universal basis underlying temperature, pressure and size induced dynamical evolution in metallic glass-forming liquids, HP Zhang and BB Fan and JQ Wu and MZ Li, CHINESE PHYSICS B, 33, 016101 (2023). (DOI: 10.1088/1674-1056/acf994) (abstract)

Roadmap for focused ion beam technologies, K Höflich and G Hobler and FI Allen and T Wirtz and G Rius and L McElwee-White and AV Krasheninnikov and M Schmidt and I Utke and N Klingner and M Osenberg and R Córdoba and F Djurabekova and I Manke and P Moll and M Manoccio and JM De Teresa and L Bischoff and J Michler and O De Castro and A Delobbe and P Dunne and OV Dobrovolskiy and N Frese and A Gölzhäuser and P Mazarov and D Koelle and W Möller and F Pérez-Murano and P Philipp and F Vollnhals and G Hlawacek, APPLIED PHYSICS REVIEWS, 10, 041311 (2023). (DOI: 10.1063/5.0162597) (abstract)

Rippled blue phosphorene with tunable energy band structures and negative Poisson's ratio, R Li and H Xiao and Y Chen, AIP ADVANCES, 13, 125010 (2023). (DOI: 10.1063/5.0183455) (abstract)

Mechanics of Tunable Adhesion With Surface Wrinkles, T Zhang, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 90, 121003 (2023). (DOI: 10.1115/1.4062699) (abstract)

Tracing the Influence of Large Language Models across the Most Impactful Scientific Works, DM Petrosanu and A Pîrjan and A Tabusca, ELECTRONICS, 12, 4957 (2023). (DOI: 10.3390/electronics12244957) (abstract)

Anelasticity to plasticity transition in a model two-dimensional amorphous solid, BS Shang, CHINESE PHYSICS B, 33, 016102 (2023). (DOI: 10.1088/1674-1056/acf82c) (abstract)

Reduction of Interlayer Interaction in Multilayer Stacking Graphene with Carbon Nanotube Insertion: Insights from Experiment and Simulation, MD Ding and T Inoue and JI Enriquez and HH Halim and Y Ogawa and Y Taniyasu and Y Hamamoto and Y Morikawa and Y Kobayashi, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 23768-23777 (2023). (DOI: 10.1021/acs.jpcc.3c06132) (abstract)

Impact of moire superlattice on atomic stress and thermal transport in van der Waals heterostructures, WJ Ren and S Lu and CQ Yu and J He and ZW Zhang and J Chen and G Zhang, APPLIED PHYSICS REVIEWS, 10, 041404 (2023). (DOI: 10.1063/5.0159598) (abstract)

Temperature, strain rate, and point vacancy dependent anisotropic mechanical behaviors of titanium carbide (Ti3C2) MXene: A molecular dynamics study, MM Hassan and J Islam and WR Sajal and MAB Shuvo and S Goni, MATERIALS TODAY COMMUNICATIONS, 37, 106898 (2023). (DOI: 10.1016/j.mtcomm.2023.106898) (abstract)

The incorporation of xenon at point defects and bubbles in uranium mononitride, JJ Li and N Zagni and WD Neilson and RL Gray and ST Murphy, JOURNAL OF NUCLEAR MATERIALS, 586, 154656 (2023). (DOI: 10.1016/j.jnucmat.2023.154656) (abstract)

Simplified atomistic based kinetic model for swelling prediction, A Yanilkin, JOURNAL OF NUCLEAR MATERIALS, 586, 154640 (2023). (DOI: 10.1016/j.jnucmat.2023.154640) (abstract)

On the Separation of a Monolayer of Charged Microparticles in a Parabolic Confinement, BA Klumov, JETP LETTERS, 118, 807-812 (2023). (DOI: 10.1134/S0021364023603366) (abstract)

Molecular dynamics simulation of deposition of amorphous carbon films on sapphire surfaces, Q Yue and T Yokoya and Y Muraoka, DIAMOND AND RELATED MATERIALS, 140 (2023). (DOI: 10.1016/j.diamond.2023.110514) (abstract)

Micro Defects Evolution of Nickel-Based Single Crystal Superalloys during Shear Deformation: A Molecular Dynamics Study, P Zhang and M Chen and Q Tian and LF Zhang and GH Fan and HY Qin and Q Tian, ACTA METALLURGICA SINICA-ENGLISH LETTERS, 36, 2089-2099 (2023). (DOI: 10.1007/s40195-023-01610-y) (abstract)

Enhanced Hydrogen Embrittlement Resistance via Cr Segregation in Nanocrystalline Fe-Cr Alloys, LS Dong and FY Wang and HH Wu and MJ Gao and PH Bai and SZ Wang and GL Wu and JH Gao and XY Zhou and XP Mao, ACTA METALLURGICA SINICA-ENGLISH LETTERS, 36, 1925-1935 (2023). (DOI: 10.1007/s40195-023-01603-x) (abstract)

Spatial localization of high-frequency particle oscillations in a complex plasma monolayer, IV Voronov and VS Nikolaev and AV Timofeev and RA Syrovatka and AM Lipaev and DA Zamorin and BA Klumov, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 56, 485203 (2023). (DOI: 10.1088/1361-6463/acf1ab) (abstract)

Investigation of the influence of nano-sized particles on the entanglement distribution of a generic polymer nanocomposite using molecular dynamics, J Seibert and S Pfaller and M Ries, MATHEMATICS AND MECHANICS OF SOLIDS (2023). (DOI: 10.1177/10812865231206547) (abstract)

Neighbor List Artifacts in Molecular Dynamics Simulations, H Kim and B Fábián and G Hummer, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 8919-8929 (2023). (DOI: 10.1021/acs.jctc.3c00777) (abstract)

Electrochemical Degradation of Pt3Co Nanoparticles Investigated by Off-Lattice Kinetic Monte Carlo Simulations with Machine-Learned Potentials, J Jung and S Ju and PH Kim and D Hong and W Jeong and J Lee and S Han and S Kang, ACS CATALYSIS, 13, 16078-16087 (2023). (DOI: 10.1021/acscatal.3c04964) (abstract)

Coarse-Graining with Equivariant Neural Networks: A Path Toward Accurate and Data-Efficient Models, TD Loose and PG Sahrmann and TS Qu and GA Voth, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 10564-10572 (2023). (DOI: 10.1021/acs.jpcb.3c05928) (abstract)

Effects of surface chemistry on the mechanochemical decomposition of tricresyl phosphate, E Ogbomo and FH Bhuiyan and CA Latorre and A Martini and JP Ewen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 278-292 (2023). (DOI: 10.1039/d3cp05320b) (abstract)

Insights into the influence of Ni4Ti3 precipitates and martensite transformation on the glide of a100 dislocation in austenitic NiTi alloys: an atomistic simulation study, Z Li and F Xiao and SG Zuo and Y Zhou and XR Cai and XJ Jin, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 27, 7548-7561 (2023). (DOI: 10.1016/j.jmrt.2023.10.186) (abstract)

Kinetic nature of electrochemical plasticization, JY Yan and TJ Chen and EM Gutman and YB Unigovski, INTERNATIONAL JOURNAL OF PLASTICITY, 171, 103820 (2023). (DOI: 10.1016/j.ijplas.2023.103820) (abstract)

Interaction between basal edge/mixed dislocations and point defects in zirconium, RX Xie and CL Xu and XB Tian and QY Wang and WT Jiang and HD Fan, INTERNATIONAL JOURNAL OF PLASTICITY, 171, 103815 (2023). (DOI: 10.1016/j.ijplas.2023.103815) (abstract)

A colloidal viewpoint on the sausage catastrophe and the finite sphere packing problem, S Marin-Aguilar and F Camerin and S van der Ham and A Feasson and HR Vutukuri and M Dijkstra, NATURE COMMUNICATIONS, 14, 7896 (2023). (DOI: 10.1038/s41467-023-43722-0) (abstract)

Atomistic simulation of brittle-to-ductile transition in silicon carbide embedded with nano-sized helium bubbles, CL Pan and LM Zhang and WL Jiang and RS Wang and L Chen and TS Wang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 56, 485301 (2023). (DOI: 10.1088/1361-6463/acf2a9) (abstract)

Diluents Effect on Inhibiting Dissolution of Organic Electrode for Highly Reversible Li-Ion Batteries, HW Lee and Y Kim and JE Kim and JY Kim and JY Jang and J Choi and WJ Kwak, ADVANCED ENERGY MATERIALS (2023). (DOI: 10.1002/aenm.202303033) (abstract)

Probing conformational properties of conjugated polymers in dilute solutions under variable solvent quality via coarse-grained modeling, ZF Li and Y Wang and GR Ma and YC Liao and XD Gu and WJ Xia, JOURNAL OF POLYMER SCIENCE (2023). (DOI: 10.1002/pol.20230689) (abstract)

Unlocking the mysterious polytypic features within vaterite CaCO3, XY San and JW Hu and MY Chen and HY Niu and PJM Smeets and CD Malliakas and J Deng and K Koo and R dos Reis and VP Dravid and XB Hu, NATURE COMMUNICATIONS, 14, 7858 (2023). (DOI: 10.1038/s41467-023-43625-0) (abstract)

Computational Screening of Cationic Zeolites for n-Butane/Methane Separations Using Quantitatively Accurate First- Principles-Derived Force Fields, HJ Fang and ASS Daou and SE Boulfelfel and JM Findley and PI Ravikovitch and DS Sholl, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 23941-23955 (2023). (DOI: 10.1021/acs.jpcc.3c06115) (abstract)

AI-Driven Design System for Fabrication of Inhalable Nanocatchers for Virus Capture and Neutralization, HH Pang and NS Li and YP Hsu and SP Ju and GD Syu and PX Du and CY Huang and KC Wei and HW Yang, ADVANCED HEALTHCARE MATERIALS (2023). (DOI: 10.1002/adhm.202302927) (abstract)

Interaction of sulfasalazine with outer surface of boron-nitride nanotube as a drug carrier in aqueous solution: insights from quantum mechanics and Monte Carlo simulation, S Ketabi and S Shalmashi and S Hallajian, BMC CHEMISTRY, 17, 169 (2023). (DOI: 10.1186/s13065-023-01088-w) (abstract)

Atomistic mechanisms underlying plastic flow at ultralow yield stress in ductile carbon aerogels, G Conter and KL Xiao and XQ Wu and WA III Goddard and A Fortunelli, NANOSCALE, 15, 19709-19716 (2023). (DOI: 10.1039/d3nr04067d) (abstract)

The conformational phase diagram of charged polymers in the presence of attractive bridging crowders, K Tripathi and H Garg and R Rajesh and S Vemparala, JOURNAL OF CHEMICAL PHYSICS, 159, 204903 (2023). (DOI: 10.1063/5.0172696) (abstract)

Ar cluster bombardment of phenylalanine deposited on graphene-Effect of kinetic energy and projectile size, S Louerdi and S Hrabar and T Mouhib and M Kanski and Z Postawa, JOURNAL OF CHEMICAL PHYSICS, 159, 204705 (2023). (DOI: 10.1063/5.0169830) (abstract)

Athermal quasistatic cavitation in amorphous solids: Effect of random pinning, UA Dattani and S Karmakar and P Chaudhuri, JOURNAL OF CHEMICAL PHYSICS, 159, 204501 (2023). (DOI: 10.1063/5.0171905) (abstract)

Glassy phases of the Gaussian core model, V Sposini and CN Likos and M Camargo, SOFT MATTER, 19, 9531-9540 (2023). (DOI: 10.1039/d3sm01314f) (abstract)

Interplay between dynamic heterogeneity and interfacial gradients in a model polymer film, AD Hartley and WF Drayer and A Ghanekarade and DS Simmons, JOURNAL OF CHEMICAL PHYSICS, 159, 204905 (2023). (DOI: 10.1063/5.0165650) (abstract)

Microstructure evolution under thermo-mechanical operating of rocksalt- structure TiN via neural network potential, FY Guo and B Chen and QY Zeng and XX Yu and KG Chen and DD Kang and Y Du and JH Wu and JY Dai, JOURNAL OF CHEMICAL PHYSICS, 159, 204702 (2023). (DOI: 10.1063/5.0171528) (abstract)

Effect of amphiphilic polymers on phase separating binary mixtures: A DPD simulation study, A Chauhan and D Gogoi and S Puri and A Singh, JOURNAL OF CHEMICAL PHYSICS, 159, 204901 (2023). (DOI: 10.1063/5.0173817) (abstract)

Accuracy of classical force fields for polyethylene structures away from equilibrium, KG Frawley and LH Chen and H Tran and NN Thadhani and R Ramprasad, MRS COMMUNICATIONS (2023). (DOI: 10.1557/s43579-023-00503-6) (abstract)

Coupled continuum modelling of size segregation driven by shear-strain- rate gradients and flow in dense, bidisperse granular media, DR Liu and H Singh and DL Henann, JOURNAL OF FLUID MECHANICS, 976, A16 (2023). (DOI: 10.1017/jfm.2023.904) (abstract)

Double superionicity in icy compounds at planetary interior conditions, K de Villa and F González-Cataldo and B Militzer, NATURE COMMUNICATIONS, 14, 7580 (2023). (DOI: 10.1038/s41467-023-42958-0) (abstract)

Mechanochemistry in Block Copolymers: New Scission Site due to Dynamic Phase Separation, H Zhang and AZ Zoubi and MN Silberstein and CE Diesendruck, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 62 (2023). (DOI: 10.1002/anie.202314781) (abstract)

Unraveling the Interplay between Quantum Transport and Geometrical Conformations in Monocyclic Hydrocarbons' Molecular Junctions, A Martinez-Garcia and T de Ara and L Pastor-Amat and C Untiedt and EB Lombardi and W Dednam and C Sabater, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 23303-23311 (2023). (DOI: 10.1021/acs.jpcc.3c05393) (abstract)

Deformation mechanisms based on the multiscale molecular dynamics of a gradient TA1 titanium alloy, YL Jiang and ZG Feng and L Tao, NANOSCALE, 16, 447-461 (2023). (DOI: 10.1039/d3nr03600f) (abstract)

Atomic-scale insights into damage produced by swift heavy ions in polyethylene, P Babaev and F Akhmetov and S Gorbunov and N Medvedev and R Rymzhanov and R Voronkov and AE Volkov, JOURNAL OF MATERIALS SCIENCE (2023). (DOI: 10.1007/s10853-023-09117-8) (abstract)

VIAMD: a Software for Visual Interactive Analysis of Molecular Dynamics, R Skånberg and I Hotz and A Ynnerman and M Linares, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 63, 7382-7391 (2023). (DOI: 10.1021/acs.jcim.3c01033) (abstract)

In Situ Atomic-Scale Quantitative Evidence of Plastic Activities Resulting in Reparable Deformation in Ultrasmall-Sized Ag Nanocrystals, DW Li and ZX Wang and YF Zhao and WJ Zeng and ZH Zhang and S Li and HB Lian and CP Yang and Y Ma and LB Fu and YZ Guo and Z Zhang and YD Zhai and SC Mao and LH Wang and XD Han, ACS NANO, 17, 23488-23497 (2023). (DOI: 10.1021/acsnano.3c05808) (abstract)

Coarse-Grained Many-Body Potentials of Ligand-Stabilized Nanoparticles from Machine-Learned Mean Forces, G Giunta and G Campos-Villalobos and M Dijkstra, ACS NANO, 17, 23391-23404 (2023). (DOI: 10.1021/acsnano.3c04162) (abstract)

Phase transformations and plasticity in single-crystal iron from shock compression to spall fracture, N Amadou and T de Rességuier, PHYSICAL REVIEW B, 108, 174109 (2023). (DOI: 10.1103/PhysRevB.108.174109) (abstract)

Toward steering the motion of surface rolling molecular machines by straining graphene substrate, M Vaezi and HN Pishkenari, SCIENTIFIC REPORTS, 13, 20816 (2023). (DOI: 10.1038/s41598-023-48214-1) (abstract)

Full-scale ab initio simulations of laser-driven atomistic dynamics, QY Zeng and B Chen and S Zhang and DD Kang and H Wang and XX Yu and JY Dai, NPJ COMPUTATIONAL MATERIALS, 9, 213 (2023). (DOI: 10.1038/s41524-023-01168-4) (abstract)

Effects of crystal chemistry on adsorption, occurrence, and mobility of water in palygorskite tunnels, JH Zhou and XC Lu and LH Zhang and Q Li, AMERICAN MINERALOGIST, 108, 2065-2074 (2023). (DOI: 10.2138/am-2022-8762) (abstract)

Shear-Enhanced Ion Rejection during Seawater Freezing, YX Wang and DC Shi and GZ Liu and BL Huang and ZG Li, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 10404-10410 (2023). (DOI: 10.1021/acs.jpcb.3c05432) (abstract)

Molecular kinetic modelling of non-equilibrium transport of confined van der Waals fluids, BC Shan and W Su and L Gibelli and YH Zhang, JOURNAL OF FLUID MECHANICS, 976, A7 (2023). (DOI: 10.1017/jfm.2023.893) (abstract)

Dynamical control enables the formation of demixed biomolecular condensates, AZ Lin and KM Ruff and F Dar and A Jalihal and MR King and JM Lalmansingh and AE Posey and NA Erkamp and I Seim and AS Gladfelter and RV Pappu, NATURE COMMUNICATIONS, 14, 7678 (2023). (DOI: 10.1038/s41467-023-43489-4) (abstract)

Elucidating the hydrogen influence on twin nucleation in FeNiCr medium- entropy alloy, JJ Guo and SZ Xu and DK Chen, EXTREME MECHANICS LETTERS, 65, 102107 (2023). (DOI: 10.1016/j.eml.2023.102107) (abstract)

Mitochondrial nucleoid condensates drive peripheral fission through high membrane curvature, QX Chen and LY Liu and ZQ Tian and Z Fang and KN Wang and XT Shao and CY Zhang and WW Zou and F Rowan and KQ Qiu and BH Ji and JL Guan and DC Li and ZW Mao and JJ Diao, CELL REPORTS, 42, 113472 (2023). (DOI: 10.1016/j.celrep.2023.113472) (abstract)

Cancer-Specific Mortality Differences in Specimen-Confined Radical Prostatectomy Patients According to Lymph Node Invasion, F Barletta and S Tappero and S Morra and RB Incesu and CC Garcia and ML Piccinelli and L Scheipner and A Baudo and Z Tian and G Gandaglia and A Stabile and E Mazzone and C Terrone and N Longo and D Tilki and FKH Chun and O de Cobelli and S Ahyai and L Carmignani and F Saad and SF Shariat and F Montorsi and A Briganti and PI Karakiewicz, CLINICAL GENITOURINARY CANCER, 21, E461-+ (2023). (DOI: 10.1016/j.clgc.2023.05.010) (abstract)

Rejuvenation engineering in metallic glasses by complementary stress and structure modulation, D Sopu and F Spieckermann and XL Bian and S Fellner and J Wright and M Cordill and C Gammer and G Wang and M Stoica and J Eckert, NPG ASIA MATERIALS, 15, 61 (2023). (DOI: 10.1038/s41427-023-00509-5) (abstract)

Low friction under ultrahigh contact pressure enabled by self-assembled fluorinated azobenzene layers, DD Xue and Z Xu and LY Guo and WD Luo and LR Ma and Y Tian and M Ma and QD Zeng and K Deng and WJ Zhang and YC Xia and SZ Wen and JB Luo, FRICTION (2023). (DOI: 10.1007/s40544-023-0782-2) (abstract)

Ionomer Interfacial Behavior from Molecular Dynamics Simulations: Impact of Ion Content on Interfacial Structure and Mixing, FFP Evaristo and PJ Murtha and LM Hall and J Sampath, MACROMOLECULES, 56, 9888-9895 (2023). (DOI: 10.1021/acs.macromol.3c01186) (abstract)

Verification of Classical Models of Hardening by the Method of Molecular Dynamics in the Case of Magnesium Deformation by Compression, AM Vlasova, RUSSIAN PHYSICS JOURNAL (2023). (DOI: 10.1007/s11182-023-03016-w) (abstract)

Local-concentration-based descriptor predicting the stacking fault energy of refractory high-entropy alloys, C Ma and W Gao, PHYSICAL REVIEW MATERIALS, 7, L110401 (2023). (DOI: 10.1103/PhysRevMaterials.7.L110401) (abstract)

Atomic scale melting/solidification behavior and structural evolutions of AlCoCrFeNi high-entropy alloy in selective laser melting process, M Moradi-Ganjeh and A Farzadi and A Ramazani, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 27, 6811-6821 (2023). (DOI: 10.1016/j.jmrt.2023.11.149) (abstract)

Facilitation of Hydrate Dissociation and Structural Evolution by Major Marine Anions under Static Electric Fields, KH Li and BB Chen and MJ Li and LL Jiang and YC Song and MJ Yang, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 10447-10457 (2023). (DOI: 10.1021/acs.jpcb.3c06012) (abstract)

Atomic mixing mechanisms in nanocrystalline Cu/Ni composites under continuous shear deformation and thermal annealing, NJ Chen and A Devaraj and SN Mathaudhu and SY Hu, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 27, 6792-6798 (2023). (DOI: 10.1016/j.jmrt.2023.11.089) (abstract)

Comprehensive understanding of oxygen transport at Gas/ionomer/ electrocatalyst triple phase boundary in PEMFCs, HY Li and JB You and Y Feng and XH Yan and JW Yin and LX Luo and MM He and XJ Cheng and SY Shen and JL Zhang, CHEMICAL ENGINEERING JOURNAL, 478, 147454 (2023). (DOI: 10.1016/j.cej.2023.147454) (abstract)

Facile spinning of tough and conductive eutectogel fibers via Li+-induced dense hydrogen-bond networks, LT Fang and C Zhang and WJ Ge and MM Rong and F Chen and ZJ Chen and XH Wang and ZJ Zheng and QY Huang, CHEMICAL ENGINEERING JOURNAL, 478, 147405 (2023). (DOI: 10.1016/j.cej.2023.147405) (abstract)

Self-excited converging shock structure in a complex plasma medium, G Arora and S Maity, PHYSICAL REVIEW E, 108, 055209 (2023). (DOI: 10.1103/PhysRevE.108.055209) (abstract)

The effect of collisions on the chemomechanics of ice-covered silica slabs: a molecular dynamics study, R Alfaridzi and HM Urbassek and Y Rosandi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 32208-32215 (2023). (DOI: 10.1039/d3cp03892k) (abstract)

Tutorial: Deep learning prediction of thermophysical properties for liquid multicomponent alloys, RL Xiao and KL Liu and Y Ruan and L Hu and B Wei, JOURNAL OF APPLIED PHYSICS, 134, 191101 (2023). (DOI: 10.1063/5.0173250) (abstract)

Emergence of selectivity and specificity in a coarse-grained model of the nuclear pore complex with sequence-agnostic FG-Nups, MK Patel and B Chakrabarti and AS Panwar, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 32824-32836 (2023). (DOI: 10.1039/d3cp03746k) (abstract)

Model Amphiphilic Polymer Conetworks in the Bulk: Dissipative Particle Dynamics Simulations of Their Self-Assembly and Mechanical Properties, DG Tsalikis and M Ciobanu and CS Patrickios and Y Higuchi, MACROMOLECULES, 56, 9299-9311 (2023). (DOI: 10.1021/acs.macromol.3c01392) (abstract)

Colloidal Nafion Particles: Are Cylinders Ubiquitous?, JM Klein and C Welch and S Ponnurangam and A Tarokh and K Karan and ME Hawley and A Sokolova and SD Yim and RP Hjelm and YS Kim, ACS MACRO LETTERS, 12, 1648-1653 (2023). (DOI: 10.1021/acsmacrolett.3c00616) (abstract)

Multiscale simulations reveal TDP-43 molecular-level interactions driving condensation, HI Ingólfsson and A Rizuan and XK Liu and P Mohanty and PCT Souza and SJ Marrink and MT Bowers and J Mittal and J Berry, BIOPHYSICAL JOURNAL, 122, 4370-4381 (2023). (DOI: 10.1016/j.bpj.2023.10.016) (abstract)

Influence of friction on the packing efficiency and short-to- intermediate range structure of hard-sphere systems, JJ Tang and XH Wen and Z Zhang and DY Wang and XB Huang and YJ Wang, JOURNAL OF CHEMICAL PHYSICS, 159, 194901 (2023). (DOI: 10.1063/5.0175513) (abstract)

Response of ionizable block copolymer assemblies to solvent dielectrics: A molecular dynamics study, M Senanayake and D Aryal and GS Grest and D Perahia, JOURNAL OF CHEMICAL PHYSICS, 159, 194904 (2023). (DOI: 10.1063/5.0174410) (abstract)

Cavity formation at metal-water interfaces, T Eggert and NG Hörmann and K Reuter, JOURNAL OF CHEMICAL PHYSICS, 159, 194702 (2023). (DOI: 10.1063/5.0167406) (abstract)

Active learning prediction and experimental confirmation of atomic structure and thermophysical properties for liquid Hf76 W24 refractory alloy, KL Liu and RL Xiao and Y Ruan and B Wei, PHYSICAL REVIEW E, 108, 055310 (2023). (DOI: 10.1103/PhysRevE.108.055310) (abstract)

Improved Protein Model in SPICA Force Field, T Yamada and Y Miyazaki and S Harada and A Kumar and S Vanni and W Shinoda, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 8967-8977 (2023). (DOI: 10.1021/acs.jctc.3c01016) (abstract)

Double superionicity in icy compounds at planetary interior conditions, K de Villa and F González-Cataldo and B Militzer, NATURE COMMUNICATIONS, 14, 7580 (2023). (DOI: 10.1038/s41467-023-42958-0) (abstract)

Coarse-Grained Models to Study Protein-DNA Interactions and Liquid- Liquid Phase Separation, U Kapoor and YC Kim and J Mittal, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2023). (DOI: 10.1021/acs.jctc.3c00525) (abstract)

Accelerating Macroscale Superlubricity through Carbon Quantum Dots on Engineering Steel Surfaces, CH Du and T Yang and TT Yu and LQ Zhang and XD Sui and YG Feng and XB Wang and DA Wang, ADVANCED FUNCTIONAL MATERIALS (2023). (DOI: 10.1002/adfm.202310880) (abstract)

Molecular Dynamics Study on Adding Tungsten-Carbide Grains to 304 Stainless Steel Polycrystals, CS Dong and W Jiang, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (2023). (DOI: 10.1002/pssb.202300282) (abstract)

Atomistic Modeling of the Effect of Temperature on Interfacial Properties of 3D-Printed Continuous Carbon Fiber-Reinforced Polyamide 6 Composite: From Processing to Loading, SR Wang and X Yan and BN Chang and SQ Liu and LH Shao and WX Zhang and YD Zhu and XL Ding, ACS APPLIED MATERIALS & INTERFACES, 15, 56454-56463 (2023). (DOI: 10.1021/acsami.3c12372) (abstract)

Enhancing Structure-Property Relationships in Porous Materials through Transfer Learning and Cross-Material Few-Shot Learning, H Park and Y Kang and J Kim, ACS APPLIED MATERIALS & INTERFACES, 15, 56375-56385 (2023). (DOI: 10.1021/acsami.3c10323) (abstract)

Predicting Natural Rubber Crystallinity by a Novel Machine Learning Algorithm Based on Molecular Dynamics Simulation Data, QH Chen and ZJ Liu and YD Huang and AW Hu and WH Huang and LQ Zhang and LH Cui and J Liu, LANGMUIR, 39, 17088-17099 (2023). (DOI: 10.1021/acs.langmuir.3c01878) (abstract)

Ligament rotation-dominated creep in stochastic bicontinuous nanoporous metallic glass, YH Zhang and YQ Hu and JF Xu and SH Ding and WW Wu and R Xia, MATERIALS & DESIGN, 236, 112480 (2023). (DOI: 10.1016/j.matdes.2023.112480) (abstract)

The nanocrystalline and high density dislocation-Enabled ultrahigh strength and ductility of Al0.4Co0.5V0.2FeNi high entropy alloy, Y Li and Z Yang and P Wang and HB Duan and W Yang and ZJ Ma and C Wu and JP Li, MATERIALS & DESIGN, 236, 112493 (2023). (DOI: 10.1016/j.matdes.2023.112493) (abstract)

Unusual plastic deformation mechanism in copper-high entropy alloy nanocomposites: Insights from molecular dynamics simulations, DTH Hue and NV Lam and V Nguyen and VT Le and VH Dinh and TG Nguyen and LV Lich, MATERIALS TODAY COMMUNICATIONS, 37, 107627 (2023). (DOI: 10.1016/j.mtcomm.2023.107627) (abstract)

Structure and Dynamics of Composites of Star Polymers in a Linear Polymer Matrix, CAC Rubio and JP Fan and MK Hanrahan and JF Douglas and FW Starr, MACROMOLECULES, 56, 9324-9335 (2023). (DOI: 10.1021/acs.macromol.3c01558) (abstract)

Kinematic Viscosity Prediction of Polyalkylene Glycol in a Deep-Sea Environment from Molecular Dynamics, DC Xiao and YP Deng and ZY Wang and ZW Jiang and YS Liu, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 68, 3162-3172 (2023). (DOI: 10.1021/acs.jced.3c00432) (abstract)

Enhanced diffusion of tracer particles in nonreciprocal mixtures, A Benois and M Jardat and V Dahirel and V Démery and J Agudo-Canalejo and R Golestanian and P Illien, PHYSICAL REVIEW E, 108, 054606 (2023). (DOI: 10.1103/PhysRevE.108.054606) (abstract)

Conformation-Induced stiffening effect of crosslinked polymer thin films, ZY Zhang and P Bai and YH Xiao and YL Guo and YM Wang, COMMUNICATIONS PHYSICS, 6, 332 (2023). (DOI: 10.1038/s42005-023-01450-3) (abstract)

Effect of Fe-O ReaxFF on Liquid Iron Oxide Properties Derived from Reactive Molecular Dynamics, LC Thijs and EM Kritikos and A Giusti and MA van Ende and ACT van Duin and XC Mi, JOURNAL OF PHYSICAL CHEMISTRY A, 127, 10339-10355 (2023). (DOI: 10.1021/acs.jpca.3c06646) (abstract)

Nanoscale friction analysis using asperity cross-section and longitudinal section area, Y Zhang and YY Sun and SJ Wu, MATERIALS TODAY COMMUNICATIONS, 37, 107576 (2023). (DOI: 10.1016/j.mtcomm.2023.107576) (abstract)

Exploring the relationship between interfacial adhesion, molecular dynamics, and the brill transition in fully bio-based polyamide 1010 nanocomposites reinforced by two-dimensional materials, GM Pinto and E Helal and E David and CF Woellner and NR Demarquette and GJM Fechine, POLYMER, 289, 126482 (2023). (DOI: 10.1016/j.polymer.2023.126482) (abstract)

Correlation between grain size and dynamic response of NiTi alloy during intense shock-induced multi-spallation, XY Wu and F Wang and J Wang and X Yang and XG Zeng and H Zhang and C Lv and XY Pei, MATERIALS TODAY COMMUNICATIONS, 37, 107515 (2023). (DOI: 10.1016/j.mtcomm.2023.107515) (abstract)

Shock-Induced Microstructural Evolution, Phase Transformation, Sintering of Al-Ni Dissimilar Nanoparticles: A Molecular Dynamics Study, J Jiang and WF Sun and N Luo, CHEMPHYSCHEM (2023). (DOI: 10.1002/cphc.202300419) (abstract)

Evidence for Complex Dynamics in Glassy Fast Ion Conductors: The Case of Sodium Thiosilicates, SS Sorensen and MM Smedskjaer and M Micoulaut, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 10179-10188 (2023). (DOI: 10.1021/acs.jpcb.3c02909) (abstract)

Transformation- and twinning-induced plasticity in phase-separated bcc Nb-Zr alloys: an atomistic study, MM Hasan and SG Srinivasan and D Choudhuri, JOURNAL OF MATERIALS SCIENCE, s10853-023-09078-y (2023). (DOI: 10.1007/s10853-023-09078-y) (abstract)

Bridging condensins mediate compaction of mitotic chromosomes, G Forte and L Boteva and F Conforto and N Gilbert and PR Cook and D Marenduzzo, JOURNAL OF CELL BIOLOGY, 223, e202209113 (2023). (DOI: 10.1083/jcb.202209113) (abstract)

High-temperature strain-mediated oxidation of 2D MoS2, M Rouhani and J Hobley and K Lin and M Hofmann and YC Yao and YH Chang and RW Carpick and JD Schall and YR Jeng, MATERIALS & DESIGN, 236, 112490 (2023). (DOI: 10.1016/j.matdes.2023.112490) (abstract)

Towards a reliable nanohardness-dose correlation of ion-irradiated materials from nanoindentation tests: A case study in proton-irradiated vanadium, S Chen and JX Yuan and SM Wang and LY Mei and JH Yan and L Li and QH Zhang and ZX Zhu and J Lv and YF Xue and YK Dou and XZ Xiao and X Guo and K Jin, INTERNATIONAL JOURNAL OF PLASTICITY, 171, 103804 (2023). (DOI: 10.1016/j.ijplas.2023.103804) (abstract)

Molecular dynamics models to investigate the diffusion behavior of emulsified asphalt, M Wu and ZP You, CONSTRUCTION AND BUILDING MATERIALS, 409, 134061 (2023). (DOI: 10.1016/j.conbuildmat.2023.134061) (abstract)

Shear stress-induced delamination method for the mass production of Ti3C2Tx MXene nanosheets, ZH Zhou and LF Wei and Y Yi and SY Feng and ZY Zhan and D Tian and CH Lu, JOURNAL OF MATERIOMICS, 9, 1151-1159 (2023). (DOI: 10.1016/j.jmat.2023.08.002) (abstract)

Modelling electrified microporous carbon/electrolyte electrochemical interface and unraveling charge storage mechanism by machine learning accelerated molecular dynamics, YF Zhang and H Huang and J Tian and CW Li and YC Jiang and Z Fan and LJ Pan, ENERGY STORAGE MATERIALS, 63, 103069 (2023). (DOI: 10.1016/j.ensm.2023.103069) (abstract)

Room-temperature super-elongation in high-entropy alloy nanopillars, Q Zhang and RM Niu and Y Liu and JX Jiang and F Xu and X Zhang and JM Cairney and XH An and XZ Liao and HJ Gao and XY Li, NATURE COMMUNICATIONS, 14, 7469 (2023). (DOI: 10.1038/s41467-023-42894-z) (abstract)

Atomic cluster expansion for a general-purpose interatomic potential of magnesium, E Ibrahim and Y Lysogorskiy and M Mrovec and R Drautz, PHYSICAL REVIEW MATERIALS, 7, 113801 (2023). (DOI: 10.1103/PhysRevMaterials.7.113801) (abstract)

Molecular Dynamics Simulation on the Heat Transfer in the Cross-Linked Poly(dimethylsiloxane), WF Zhang and ZM Hu and YL Lu and TH Zhou and H Zhang and XY Zhao and L Liu and LQ Zhang and YY Gao, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 10243-10251 (2023). (DOI: 10.1021/acs.jpcb.3c06476) (abstract)

Core atoms escape from the shell: reverse segregation of Pb-Al core- shell nanoclusters via nanoscale melting, WK Wu and T Pavloudis and RE Palmer, DISCOVER NANO, 18, 143 (2023). (DOI: 10.1186/s11671-023-03924-3) (abstract)

Influence of temperature on the process of hydrogen bond symmetrization in ε-FeOOH, ZS Lei and XW Sun and XX Wang and ZJ Liu and T Song and JH Tian, PHYSICAL REVIEW B, 108, 184105 (2023). (DOI: 10.1103/PhysRevB.108.184105) (abstract)

Microscopic insights on ion transport in Li3OCl1-xBrx anti- perovskites from metadynamics simulations, SK Moharana and PP Kumar, SOLID STATE IONICS, 403, 116409 (2023). (DOI: 10.1016/j.ssi.2023.116409) (abstract)

Wetting and spreading of AgCuTi on Fe substrate at high temperatures: A molecular dynamics study, YL Li and H Wang and L Weng and B Tu and M Lei, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 27, 5783-5790 (2023). (DOI: 10.1016/j.jmrt.2023.11.082) (abstract)

A simulation study on the effect of polymer-NP interaction strength on the glass transition temperature and phase separation in polymer nanocomposites, RAA Khan and AM Alsaad and A Zulfqar and M Mateen and QM Al Bataineh and BS Al-Anzi and HSM Abd-Rabboh and GA Ashraf and A Telfah and MB Luo, JOURNAL OF MATERIALS SCIENCE (2023). (DOI: 10.1007/s10853-023-09074-2) (abstract)

Understanding the pore structure evolution of polyethylene separator with dissipative particle dynamics simulation, H Wang and ZL Wu and Y Lu and H Zhang and G Cheng and GJ Liu and YZ Bai, POLYMER ENGINEERING AND SCIENCE (2023). (DOI: 10.1002/pen.26563) (abstract)

Engineering Relaxor Behavior in (BaTiO3)n/(SrTiO3)n Superlattices, E Lupi and RB Wexler and D Meyers and A Zahradnik and YZ Jiang and S Susarla and R Ramesh and LW Martin and AM Rappe, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202302012) (abstract)

Calculating shear viscosity with confined non-equilibrium molecular dynamics: a case study on hematite - PAO-2 lubricant, D Mathas and D Sarpa and W Holweger and M Wolf and C Bohnert and V Bakolas and J Procelewska and J Franke and P Rödel and CK Skylaris, RSC ADVANCES, 13, 33994-34002 (2023). (DOI: 10.1039/d3ra06929j) (abstract)

Plastic Avalanches in Metal-Organic Framework Crystals Due to the Dynamic Phase Mixing, J Zhang and J Ke and B Wang and XM Chen, ACS APPLIED MATERIALS & INTERFACES, 15, 54692-54701 (2023). (DOI: 10.1021/acsami.3c13480) (abstract)

The influence of molecular shape on glass-forming behavior in a minimalist trimer model, MVU Wassermann and ER Soulé and C Balbuena, SOFT MATTER (2023). (DOI: 10.1039/d3sm01495a) (abstract)

Molecular Simulations of Ionic Liquids at Charged Graphite Interfaces, PA Bonnaud and H Shiba, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 22917-22933 (2023). (DOI: 10.1021/acs.jpcc.3c06257) (abstract)

Kinetic Mechanism of Surfactant-Based Molecular Recognition: Selective Permeability across an Oil-Water Interface Regulated by Supramolecular Aggregates, HH Zhou and E Shiel and T Bell and SC Lin and S Lenhert, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 10201-10214 (2023). (DOI: 10.1021/acs.jpcb.3c05017) (abstract)

Exploring the Potential of Hierarchical Zeolite-Templated Carbon Materials for High-Performance Li-O2 Batteries: Insights from Molecular Simulations, K Hayat and D Bahamon and LF Vega and A AlHajaj, ACS APPLIED MATERIALS & INTERFACES, 15, 54432-54445 (2023). (DOI: 10.1021/acsami.3c11586) (abstract)

Elucidating the role of pulse shaping on defects formation in aluminum alloys fabricated by powder bed fusion, DD Branco and E Ganju and LC An and N Chawla and GJ Cheng, ADDITIVE MANUFACTURING, 78, 103848 (2023). (DOI: 10.1016/j.addma.2023.103848) (abstract)

Study on the continuum formation pathway and formation mechanism of slag phase in cohesive zone, XY Fan and YN Huang and SC Gao and JL Zhang and KX Jiao, CHEMICAL PHYSICS LETTERS, 833, 140961 (2023). (DOI: 10.1016/j.cplett.2023.140961) (abstract)

Efficient Molecular Dynamics Simulations of Deep Eutectic Solvents with First-Principles Accuracy Using Machine Learning Interatomic Potentials, O Shayestehpour and S Zahn, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 8732-8742 (2023). (DOI: 10.1021/acs.jctc.3c00944) (abstract)

An Investigation of the Growth of Fatigue Cracks in Single Crystal Superelastic NiTi Under High Strain Level Using Molecular Dynamics Simulations, S Ataollahi and MJ Mahtabi, ARABIAN JOURNAL FOR SCIENCE AND ENGINEERING (2023). (DOI: 10.1007/s13369-023-08460-x) (abstract)

Minimum current for detachment of electrolytic bubbles, YX Zhang and D Lohse, JOURNAL OF FLUID MECHANICS, 975, R3 (2023). (DOI: 10.1017/jfm.2023.898) (abstract)

Machine learning molecular dynamics reveals the structural origin of the first sharp diffraction peak in high-density silica glasses, K Kobayashi and M Okumura and H Nakamura and M Itakura and M Machida and S Urata and K Suzuya, SCIENTIFIC REPORTS, 13, 18721 (2023). (DOI: 10.1038/s41598-023-44732-0) (abstract)

Carbon dioxide sequestration in natural gas hydrates - effect of flue and noble gases, M Sharma and S Singh, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 30211-30222 (2023). (DOI: 10.1039/d3cp03777k) (abstract)

Effects of graphene oxide on shearing performance of C-S-H composites: a molecular dynamics study, WQ Chen and SJ Lu and SY Yu and C Gong and ZH Wang and Y Gao, JOURNAL OF MATERIALS SCIENCE (2023). (DOI: 10.1007/s10853-023-09101-2) (abstract)

Impacts of defects on the mechanical and thermal properties of SiC and GeC monolayers, K Ren and L Huang and HB Shu and GQ Zhang and WH Mu and HP Zhang and HS Qin and G Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2023). (DOI: 10.1039/d3cp04538b) (abstract)

Understanding Ionic Diffusion Mechanisms in Li2S Coatings for Solid-State Batteries: Development of a Tailored Reactive Force Field for Multiscale Simulations, M D'Amore and MY Yang and T Das and AM Ferrari and MM Kim and R Rocca and M Sgroi and A Fortunelli and WA III Goddard, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 22880-22888 (2023). (DOI: 10.1021/acs.jpcc.3c04991) (abstract)

Lightweight Extendable Stacking Framework for Structure Classification in Atomistic Simulations, YH Deng and YY Wang and K Xu and YM Wang, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 8332-8339 (2023). (DOI: 10.1021/acs.jctc.3c00838) (abstract)

Effect of Salinity on CO2 Thermodiffusion in Aqueous Mixtures by Molecular Dynamics Simulations, FM Coelho and LFM Franco and A Firoozabadi, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 11, 17086-17097 (2023). (DOI: 10.1021/acssuschemeng.3c05269) (abstract)

Organic Conjugated Small Molecules with High Thermal Conductivity as an Effective Coupling Layer for Heat Transfer, DQ Liu and ST Wang and JJ Zhang and JH Zeng and M Han and YM Yao and JB Xu and XL Zeng and R Sun, ACS APPLIED MATERIALS & INTERFACES, 15, 54818-54828 (2023). (DOI: 10.1021/acsami.3c12927) (abstract)

Topotactically transformable antiphase boundaries with enhanced ionic conductivity, K Xu and SW Hung and WL Si and YS Wu and CR Huo and P Yu and XY Zhong and J Zhu, NATURE COMMUNICATIONS, 14, 7382 (2023). (DOI: 10.1038/s41467-023-43086-5) (abstract)

A generalized Knudsen theory for gas transport with specular and diffuse reflections, JH Qian and HA Wu and FC Wang, NATURE COMMUNICATIONS, 14, 7386 (2023). (DOI: 10.1038/s41467-023-43104-6) (abstract)

Mechanisms of electric field-induced interactions between nanodroplets transmitted through a graphene monolayer, LJ Li and QQ Cao and DD Liu, JOURNAL OF MOLECULAR LIQUIDS, 390, 123005 (2023). (DOI: 10.1016/j.molliq.2023.123005) (abstract)

Ab Initio Phase Diagram of Gold in Extreme Conditions, P Richard and A Castellano and R Béjaud and L Baguet and J Bouchet and G Geneste and F Bottin, PHYSICAL REVIEW LETTERS, 131, 206101 (2023). (DOI: 10.1103/PhysRevLett.131.206101) (abstract)

How confined spaces induce layered crystallization of Al-Ti alloys, D Zhang and YJ Ma and J Huang and JP Qian and ZC Li and WK Wu and H Li, MATERIALS TODAY COMMUNICATIONS, 37, 107456 (2023). (DOI: 10.1016/j.mtcomm.2023.107456) (abstract)

Cellulose fiber-enabled mitigation of polysulfide shuttling and dendritic lithium growth in lithium-sulfur batteries, YC Zhou and RX Chen and JJ He and XD Li, JOURNAL OF POWER SOURCES, 584, 233595 (2023). (DOI: 10.1016/j.jpowsour.2023.233595) (abstract)

Light in correlated disordered media, K Vynck and R Pierrat and R Carminati and LS Froufe-Pérez and F Scheffold and R Sapienza and S Vignolini and JJ Saenz, REVIEWS OF MODERN PHYSICS, 95, 045003 (2023). (DOI: 10.1103/RevModPhys.95.045003) (abstract)

Insight into the effect of side chains on thermal transport of organic semiconductors, C Yang and WT Wang and BY Peng and WX Ji and XY Wang, NANOSCALE, 15, 19099-19109 (2023). (DOI: 10.1039/d3nr04275h) (abstract)

Mechanical Properties of Low-Molecular-Weight Peptide Hydrogels Improved by Thiol-Ene Click Chemistry, YS Xiong and XH Hu and JJ Ding and XZ Wang and ZX Xue and YZ Niu and SH Zhang and CM Sun and WL Xu, LANGMUIR, 39, 16750-16759 (2023). (DOI: 10.1021/acs.langmuir.3c01906) (abstract)

Reactive force field potential with shielded long-range Coulomb interaction: Application to graphene-water capacitors, U Nwankwo and CH Lam and N Onofrio, JOURNAL OF APPLIED PHYSICS, 134, 184502 (2023). (DOI: 10.1063/5.0173333) (abstract)

Inducing stratification of colloidal mixtures with a mixed binary solvent, BH Liu and GS Grest and SF Cheng, SOFT MATTER, 19, 9195-9205 (2023). (DOI: 10.1039/d3sm01192e) (abstract)

Accurate Force Fields for Atomistic Simulations of Oxides, Hydroxides, and Organic Hybrid Materials up to the Micrometer Scale, K Kanhaiya and M Nathanson and PJ In't Veld and C Zhu and I Nikiforov and EB Tadmor and YK Choi and W Im and RK Mishra and H Heinz, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 8293-8322 (2023). (DOI: 10.1021/acs.jctc.3c00750) (abstract)

Grain size dependence of grain rotation under high pressure and high temperature, Q Liu and ZW Xiong and XR Liu and LM Fang and C Lv and J Yang and Y Liu and YJ Zhang and WK Zhu and J Li and YY Yu and ZP Gao, JOURNAL OF APPLIED PHYSICS, 134, 185903 (2023). (DOI: 10.1063/5.0164783) (abstract)

Understanding the influence of secondary building units on the thermal conductivity of metal-organic frameworks via high-throughput computational screening, YC Lin and RH Cheng and TG Liang and WX Wu and S Li and W Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2023). (DOI: 10.1039/d3cp04640k) (abstract)

Effect of temperature, pressure, crystal defect types, and densities on the mechanical behavior of tungsten under tensile deformation: A molecular dynamics simulation study, A Alivaliollahi and G Alahyarizadeh and A Minuchehr, NUCLEAR MATERIALS AND ENERGY, 37, 101555 (2023). (DOI: 10.1016/j.nme.2023.101555) (abstract)

Reaction analysis and the removal mechanism of organic contaminants in plasma cleaning: a molecular dynamics simulation, QS Bai and XJ Liu and H Sun and YH Li and XS Xu and P Zhang, NEW JOURNAL OF CHEMISTRY, 47, 22508-22517 (2023). (DOI: 10.1039/d3nj04298g) (abstract)

Hydrophobicity of molecular-scale textured surfaces: The case of zeolitic imidazolate frameworks, an atomistic perspective, A Le Donne and JD Littlefair and M Tortora and S Merchiori and L Bartolomé and Y Grosu and S Meloni, JOURNAL OF CHEMICAL PHYSICS, 159, 184709 (2023). (DOI: 10.1063/5.0173110) (abstract)

Gaussian representation of coarse-grained interactions of liquids: Theory, parametrization, and transferability, J Jin and J Hwang and GA Voth, JOURNAL OF CHEMICAL PHYSICS, 159, 184105 (2023). (DOI: 10.1063/5.0160567) (abstract)

Osmotic swelling behavior of surface-charged ionic microgels, MO Alziyadi and AR Denton, JOURNAL OF CHEMICAL PHYSICS, 159, 184901 (2023). (DOI: 10.1063/5.0161027) (abstract)

Nanoscale creep mechanism of clay through MD modeling with hexagonal particles, Z Zhang and XY Song, INTERNATIONAL JOURNAL FOR NUMERICAL AND ANALYTICAL METHODS IN GEOMECHANICS (2023). (DOI: 10.1002/nag.3651) (abstract)

Heat conductivity from energy-density fluctuations, E Drigo and MG Izzo and S Baroni, JOURNAL OF CHEMICAL PHYSICS, 159, 184107 (2023). (DOI: 10.1063/5.0168732) (abstract)

Effect of grain-boundary character on segregation of vacancies: Thermodynamic aspects, S Mridha and A Choudhury and K Subramanian, PHYSICAL REVIEW MATERIALS, 7, 113605 (2023). (DOI: 10.1103/PhysRevMaterials.7.113605) (abstract)

Molecular Dynamics Study of Silicon Carbide Using an Ab Initio-Based Neural Network Potential: Effect of Composition and Temperature on Crystallization Behavior, J Lim and Y Shim and J Park and H Yoon and M Shim and YG Kim and DS Kim, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 22692-22703 (2023). (DOI: 10.1021/acs.jpcc.3c04224) (abstract)

Analysis and Augmentation of Guest-Host Interaction Energy Models as CHA and AEI Zeolite Crystallization Phase Predictors, C Waitt and XY Gao and R Gounder and A Debellis and S Prasad and A Moini and WF Schneider, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 22740-22751 (2023). (DOI: 10.1021/acs.jpcc.3c05421) (abstract)

The boson peak in silicate glasses: insight from molecular dynamics, A El Hamdaoui and E Ghardi and A Atila and H Jabraoui and M Badawi and A Hasnaoui and S Ouaskit, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 31270-31280 (2023). (DOI: 10.1039/d3cp02912c) (abstract)

Structure, Dynamics, and Hydrogen Transport in Amorphous Polymers: An Analysis of the Interplay between Free Volume Element Distribution and Local Segmental Dynamics from Molecular Dynamics Simulations, M Al Otmi and F Willmore and J Sampath, MACROMOLECULES, 56, 9042-9053 (2023). (DOI: 10.1021/acs.macromol.3c01508) (abstract)

Universal interatomic potential for perovskite oxides, J Wu and JY Yang and YJ Liu and D Zhang and YD Yang and YZ Zhang and LF Zhang and S Liu, PHYSICAL REVIEW B, 108, L180104 (2023). (DOI: 10.1103/PhysRevB.108.L180104) (abstract)

K-Means Clustering Coarse-Graining (KMC-CG): A Next Generation Methodology for Determining Optimal Coarse-Grained Mappings of Large Biomolecules, JB Wu and WZ Xue and GA Voth, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 8987-8997 (2023). (DOI: 10.1021/acs.jctc.3c01053) (abstract)

Environmental memory boosts group formation of clueless individuals, CS Dias and M Trivedi and G Volpe and NAM Araújo and G Volpe, NATURE COMMUNICATIONS, 14, 7324 (2023). (DOI: 10.1038/s41467-023-43099-0) (abstract)

Targeting the Spike: Repurposing Mithramycin and Dihydroergotamine to Block SARS-CoV-2 Infection, S Stagnoli and G Macari and P Corsi and B Capone and A Vidaurrazaga and J Ereño-Orbea and A Ardá and F Polticelli and J Jiménez-Barbero and NGA Abrescia and I Coluzza, ACS OMEGA, 8, 43490-43499 (2023). (DOI: 10.1021/acsomega.3c02921) (abstract)

Effect of anion size and salt concentration on ion transport in PEO- based solid polymer electrolytes at high temperatures, FQ Li and B Xu and XB Geng and SQ Guo and S Wang and DG Li, IONICS (2023). (DOI: 10.1007/s11581-023-05261-y) (abstract)

Insight of temperature and density-driven transition of sawtooth penta- silicene nanoribbons via molecular dynamics study, HA Huy and TQ Tuan and VT Tri and NH Yen and OK Le and QD Ho and NT Long, MATERIALS TODAY COMMUNICATIONS, 37, 107490 (2023). (DOI: 10.1016/j.mtcomm.2023.107490) (abstract)

Molecular insight into water desalination mechanism through g-C3N4 nano-slit membranes: Effect of slit sizes, terminal groups, and number of layers, MR Madhoush and MH Sarrafzadeh and A Hosseinian, JOURNAL OF MOLECULAR LIQUIDS, 392, 123532 (2023). (DOI: 10.1016/j.molliq.2023.123532) (abstract)

Effects of temperature and strain rate on dynamic crack propagation in brittle silicon, CY Wang and XQ Sun and QL Xue and CL Li and W Wang and FX Song and JY Mo, MATERIALS TODAY COMMUNICATIONS, 37, 107542 (2023). (DOI: 10.1016/j.mtcomm.2023.107542) (abstract)

Size matters: asphaltenes with enlarged aromatic cores promote heat transfer in organic phase-change materials, AD Glova and VM Nazarychev and SV Larin and AA Gurtovenko and SV Lyulin, PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2023). (DOI: 10.1039/d3cp02953k) (abstract)

Cross-stream oscillations in the granular flow through a vertical channel, B Debnath and KK Rao and V Kumaran, JOURNAL OF FLUID MECHANICS, 975, A10 (2023). (DOI: 10.1017/jfm.2023.853) (abstract)

Molecular Dynamics Simulation Study on High Temperature Oxidation Mechanism of n-Propylbenzene, ZH Zhou and SH Wang and DC Huang and B Liu and HB Ning, CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 44, 20230276 (2023). (DOI: 10.7503/cjcu20230276) (abstract)

Investigation of interfacial matching between 3C-SiC substrate crystals and its surface layer deposited Cu elements using molecular dynamics simulations, Y Gao and Q Xie and TH Gao and WS Yang and LX Li and YT Liu and Q Chen and Z Tian and YC Liang and QQ Xiao, SURFACES AND INTERFACES, 43, 103600 (2023). (DOI: 10.1016/j.surfin.2023.103600) (abstract)

Extended X-ray absorption fine structure of dynamically-compressed copper up to 1 terapascal, H Sio and A Krygier and DG Braun and RE Rudd and SA Bonev and F Coppari and M Millot and DE Fratanduono and N Bhandarkar and M Bitter and DK Bradley and PC Efthimion and JH Eggert and L Gao and KW Hill and R Hood and W Hsing and N Izumi and G Kemp and B Kozioziemski and OL Landen and K Le Galloudec and TE Lockard and A Mackinnon and JM Mcnaney and N Ose and HS Park and BA Remington and MB Schneider and S Stoupin and DB Thorn and S Vonhof and CJ Wu and Y Ping, NATURE COMMUNICATIONS, 14, 7046 (2023). (DOI: 10.1038/s41467-023-42684-7) (abstract)

Plastic Deformation in Aluminum Columnar Nanograins, SJ Dong and CZ Zhou, JOM (2023). (DOI: 10.1007/s11837-023-06247-x) (abstract)

Dual-Side Fabrication of Nanopores on Bilayer Graphene Membranes for Selective Ion Transport, H Qi and ZY Zhang and L Li and WH Yang and Y Tao and KD Bi, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 22646-22653 (2023). (DOI: 10.1021/acs.jpcc.3c04886) (abstract)

Extension of the MolMod Database to Transferable Force Fields, S Schmitt and G Kanagalingam and F Fleckenstein and D Froescher and H Hasse and S Stephan, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 63, 7148-7158 (2023). (DOI: 10.1021/acs.jcim.3c01484) (abstract)

Cathode Atomic Structures and Their Electrolyte Interfaces in Lithium- sulfur Batteries, T Duivenvoorden and S Sanderson and DJ Searles, BATTERIES & SUPERCAPS (2023). (DOI: 10.1002/batt.202300324) (abstract)

Theta Temperature Depression of Mechanically Interlocked Polymers: 2catenane as a Model Polymer, H Guo and K Qian and M Tsige, MACROMOLECULES, 56, 9164-9174 (2023). (DOI: 10.1021/acs.macromol.3c01509) (abstract)

Combined Theoretical and Experimental Study of the Moire Dislocation Network at the SrTiO3-(La,Sr)(Al,Ta)O3 Interface, C Ricca and E Skoropata and MD Rossell and R Erni and U Staub and U Aschauer, ACS APPLIED MATERIALS & INTERFACES, 15, 53678-53687 (2023). (DOI: 10.1021/acsami.3c10958) (abstract)

Toward Metal Extraction from Regolith: Theoretical Investigation of the Solvation Structure and Dynamics of Metal Ions in Ionic Liquids, AF Islam and S Banerjee, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 9985-9996 (2023). (DOI: 10.1021/acs.jpcb.3c04057) (abstract)

Nucleation Rate of N2 and O2 in Cryogenic H2 and He, JO Song and JD Berry and E Goudeli, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 9976-9984 (2023). (DOI: 10.1021/acs.jpcb.3c03364) (abstract)

Accuracy Assessment of Atomistic Neural Network Potentials: The Impact of Cutoff Radius and Message Passing, JF Xia and YL Zhang and B Jiang, JOURNAL OF PHYSICAL CHEMISTRY A, 127, 9874-9883 (2023). (DOI: 10.1021/acs.jpca.3c06024) (abstract)

Transition from electron-dominated to phonon-driven thermal transport in tungsten under extreme pressures, N Bhatt and P Karna and S Thakur and A Giri, PHYSICAL REVIEW MATERIALS, 7, 115001 (2023). (DOI: 10.1103/PhysRevMaterials.7.115001) (abstract)

Advanced-Glycation Endproducts: How cross-linking properties affect the collagen fibril behavior, J Kamml and C Acevedo and DS Kammer, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 148, 106198 (2023). (DOI: 10.1016/j.jmbbm.2023.106198) (abstract)

Effect of the Temperature on Interfacial Properties of CO2/H2 Mixtures Contacting with Brine and Hydrophilic Silica by Molecular Dynamics Simulations, C Chen and J Xia and H Bahai, ENERGY & FUELS, 37, 18986-18995 (2023). (DOI: 10.1021/acs.energyfuels.3c03164) (abstract)

Comprehensive scrutiny of surface mechanical parameters of graphyne- based materials for metal-ions and metal-air batteries applications: A perspective and a hybrid atomistic-continuum model, A Azizi and R Momen and S Rezaee and M Hosseini and F Heydarian and AQ Pan, JOURNAL OF ENERGY STORAGE, 74, 109478 (2023). (DOI: 10.1016/j.est.2023.109478) (abstract)

Molecular investigation on temperature-dependent mechanical properties of PMMA/CNT nanocomposite, JF Wang and PH Li and XB Tian and SQ Shi and LH Tam, ENGINEERING FRACTURE MECHANICS, 293, 109705 (2023). (DOI: 10.1016/j.engfracmech.2023.109705) (abstract)

Molecular Insights into the Salinity Effects on Movability of Oil-Brine in Shale Nanopore-Throat Systems, YX Cheng and XC Lu and Q Li and XD Liu, LANGMUIR, 39, 16494-16502 (2023). (DOI: 10.1021/acs.langmuir.3c02421) (abstract)

Solubility Equilibrium Isotope Effects of Noble Gases in Water: Theory and Observations, AM Seltzer and SA Shackleton and IC Bourg, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 9802-9812 (2023). (DOI: 10.1021/acs.jpcb.3c05651) (abstract)

Anisotropic Interlayer Force Field for Group-VI Transition Metal Dichalcogenides, WW Jiang and R Sofer and X Gao and A Tkatchenko and L Kronik and WE Ouyang and M Urbakh and O Hod, JOURNAL OF PHYSICAL CHEMISTRY A, 127, 9820-9830 (2023). (DOI: 10.1021/acs.jpca.3c04540) (abstract)

Development of a Transferable Force Field between Metal-Organic Framework and Its Polymorph, K Kim and J Kim, ACS OMEGA, 8, 44328-44337 (2023). (DOI: 10.1021/acsomega.3c06937) (abstract)

Stay Hydrated! Impact of Solvation Phenomena on the CO2 Reduction Reaction at Pb(100) and Ag(100) surfaces, O Cheong and T Bornhake and XW Zhu and MH Eikerling, CHEMSUSCHEM, 16, e202300885 (2023). (DOI: 10.1002/cssc.202300885) (abstract)

Structure of Responsive Microgels down to Ultralow Cross-Linkings, N Hazra and A Ninarello and A Scotti and JE Houston and P Mota-Santiago and E Zaccarelli and JJ Crassous, MACROMOLECULES, 57, 339-355 (2023). (DOI: 10.1021/acs.macromol.3c00766) (abstract)

Generation of Amorphous Silica Surfaces with Controlled Roughness, NP Nguyen and BB Laird, JOURNAL OF PHYSICAL CHEMISTRY A, 127, 9831-9841 (2023). (DOI: 10.1021/acs.jpca.3c04955) (abstract)

Proportional scaling molecular dynamics simulations of the wetting experiments of water droplets on ink-patterned printing paper, X Wang and LJ Chen and CL Zhang and XP Zhang and YT Wu and B Wang, RSC ADVANCES, 13, 32852-32857 (2023). (DOI: 10.1039/d3ra05921a) (abstract)

Molecular dynamics simulations of magnesium aluminosilicate glass structure: High-coordinated alumina and oxygen tricluster formation, RS Welch and TC Salrin and T Greiner and CB Bragatto and JC Mauro, JOURNAL OF THE AMERICAN CERAMIC SOCIETY (2023). (DOI: 10.1111/jace.19543) (abstract)

Atomic insights into shock-induced alloying reaction of premixed Ni/Al nanolaminates, YF Xie and JL Shao and R Liu and PW Chen, JOURNAL OF CHEMICAL PHYSICS, 159, 174702 (2023). (DOI: 10.1063/5.0171468) (abstract)

Stress and heat flux via automatic differentiation, MF Langer and JT Frank and F Knoop, JOURNAL OF CHEMICAL PHYSICS, 159, 174105 (2023). (DOI: 10.1063/5.0155760) (abstract)

Janus helices: From fully attractive to hard helices, L Dal Compare and F Romano and JA Wood and A Widmer-Cooper and A Giacometti, JOURNAL OF CHEMICAL PHYSICS, 159, 174905 (2023). (DOI: 10.1063/5.0168766) (abstract)

Single-cell characterization of deformation and dynamics of mesenchymal stem cells in microfluidic systems: A computational study, XJ Qi and SH Ma and XC Jiang and HH Wu and JJ Zheng and S Wang and KQ Han and TY Zhang and JQ Gao and XJ Li, PHYSICAL REVIEW E, 108, 054402 (2023). (DOI: 10.1103/PhysRevE.108.054402) (abstract)

Exploring the structural and mechanical properties of single-Component Mo metallic glasses, M Gounzari and A Kotri and Y Belkassmi and Y Lachtioui and M Sahal, SOLID STATE COMMUNICATIONS, 376, 115373 (2023). (DOI: 10.1016/j.ssc.2023.115373) (abstract)

Development of mechanically-consistent coarse-grained molecular dynamics model: case study of mechanics of spider silk, SM Bashusqeh and NM Pugno, SCIENTIFIC REPORTS, 13, 19316 (2023). (DOI: 10.1038/s41598-023-46376-6) (abstract)

The size and shape of snowflake-shaped polymers in dilute solution: Analytical and numerical approaches, K Haydukivska and V Blavatska and J Paturej, JOURNAL OF MOLECULAR LIQUIDS, 392, 123430 (2023). (DOI: 10.1016/j.molliq.2023.123430) (abstract)

Collective Ion Adsorption on Silica Surfaces Driven by Ion Pairs, KY Wang and B Siboulet and JF Dufrêche, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 22315-22335 (2023). (DOI: 10.1021/acs.jpcc.3c05113) (abstract)

Interfacial Interaction between the Ruthenium(IV) Oxide Cluster and Graphitic Carbon Nitride Governing the Photocatalytic Activity, R Ohira and SI Naya and M Fujishima and H Tada, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 22076-22084 (2023). (DOI: 10.1021/acs.jpcc.3c05867) (abstract)

Valley-polarized exitonic Mott insulator in WS2/WSe2 moiré superlattice, Z Lian and YZ Meng and L Ma and I Maity and L Yan and QR Wu and X Huang and DX Chen and XT Chen and XY Chen and M Blei and T Taniguchi and K Watanabe and S Tongay and J Lischner and YT Cui and SF Shi, NATURE PHYSICS (2023). (DOI: 10.1038/s41567-023-02266-2) (abstract)

Simple generic picture of tensile toughness in solid polymer blends, D Mukherji and S Agarwal and TE de Oliveira and C Ruscher and J Rottler, PHYSICAL REVIEW MATERIALS, 7, 115601 (2023). (DOI: 10.1103/PhysRevMaterials.7.115601) (abstract)

The curvature effect on the distribution behavior of nonpolar atoms in nano-confined space, MQ Li and D Wang and LF Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2023). (DOI: 10.1039/d3cp04399a) (abstract)

Pair-distribution function of active Brownian spheres in three spatial dimensions: simulation results and analytical representation, S Bröker and M te Vrugt and J Jeggle and J Stenhammar and R Wittkowski, SOFT MATTER, 20, 224-244 (2023). (DOI: 10.1039/d3sm00987d) (abstract)

Electromechanical Origin of Phonon Dynamics Exhibiting Tunable Anisotropic Heat Transport in Layered Nanostructures, Y Kim and J Choi, SMALL METHODS (2023). (DOI: 10.1002/smtd.202301200) (abstract)

In-depth theoretical study on the structures of betaine-1,2-propanediol based deep eutectic solvents, N He and QC Chen and J Fan and FH Song and NH Dong, JOURNAL OF MOLECULAR LIQUIDS, 392, 123453 (2023). (DOI: 10.1016/j.molliq.2023.123453) (abstract)

Molecular dynamics modeling of thermodiffusion in solids with charged defects using uranium dioxide as the case study, G Bareigts and S Maillard and JM Simon, CHEMICAL ENGINEERING SCIENCE, 281, 119141 (2023). (DOI: 10.1016/j.ces.2023.119141) (abstract)

Elucidating microcystin-LR adsorption on pyrolyzed hydrochars via experiments and molecular simulations, C Chambers and H Nagar and S Sharma and MT Reza, JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS, 176, 106243 (2023). (DOI: 10.1016/j.jaap.2023.106243) (abstract)

A ReaxFF and DFT study of effect and mechanism of an electric field on JP-10 fuel pyrolysis, WJ Zhou and WX Zhou and YF Yue and ZJ Jia and L Yang, JOURNAL OF THE ENERGY INSTITUTE, 111, 101445 (2023). (DOI: 10.1016/j.joei.2023.101445) (abstract)

Structural origin of deformation and dynamical heterogeneity in metallic glasses, ZY Yang and LH Dai, PHYSICAL REVIEW MATERIALS, 7, 113601 (2023). (DOI: 10.1103/PhysRevMaterials.7.113601) (abstract)

Multiscale study of enhancing the fracture properties of interfacial transition zone: Insights from molecular dynamics and finite element simulations, BZ Min and X Chen and K Li and ZQ Wang, CONSTRUCTION AND BUILDING MATERIALS, 409, 133846 (2023). (DOI: 10.1016/j.conbuildmat.2023.133846) (abstract)

Atomistic insight into dendrite growth orientation transition in Al-Cu alloy, A Swamy and D Dolce and P Choudhury, MATERIALS TODAY COMMUNICATIONS, 37, 107404 (2023). (DOI: 10.1016/j.mtcomm.2023.107404) (abstract)

Reactive molecular dynamics simulations on the pyrolysis of SF6, HT Li and FP Zeng and MX Zhang and KX Zhu and Q Yao and J Tang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 56, 445503 (2023). (DOI: 10.1088/1361-6463/ace78e) (abstract)

A multiscale approach to uncover the self-assembly of ligand-covered palladium nanocubes, XY Chen and T Vo and P Clancy, SOFT MATTER, 19, 8625-8634 (2023). (DOI: 10.1039/d3sm01140b) (abstract)

Molecular dynamics study on the mechanical behavior of vertically aligned γ-graphdiyne-graphene heterostructures under tension, ZZ Wang and HY Zhang and X Sun and YM Huo, MATERIALS TODAY COMMUNICATIONS, 37, 107465 (2023). (DOI: 10.1016/j.mtcomm.2023.107465) (abstract)

The effect of nanopores on the mechanism of martensitic transformation in pure iron during the heating-cooling cycle: A molecular dynamics study, QH Li and CC Wang and B Liu and LS Yang and R Ma and F Han and ZH Zhang and CK Li and H Wang and ZB Dong, MATERIALS TODAY COMMUNICATIONS, 37, 107481 (2023). (DOI: 10.1016/j.mtcomm.2023.107481) (abstract)

Occurrence state and nuclear magnetic resonance relaxation characteristics of confined water in quartz nanopores, Q Sun and YS Gu and ZY Xie and LY Yu and XM Ge and WJ Fang and B Liu, MOLECULAR PHYSICS (2023). (DOI: 10.1080/00268976.2023.2274964) (abstract)

Impact of the Ionomer/Carbon Ratio and Pt Loading on the Three-Phase Boundary in a Cathodic Catalytic Layer via Coarse-Grained Molecular Dynamics Simulation, SK Jiang and JL Pan and MM Deng and MT Li and N Yang and L Li and ZD Wei, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 21963-21970 (2023). (DOI: 10.1021/acs.jpcc.3c04754) (abstract)

Mesoscale Simulations Reveal How Salt Influences Clay Particles Agglomeration in Aqueous Dispersions, TTB Le and AR Finney and AD Zen and T Bui and WJ Tay and K Chellappah and M Salvalaglio and A Michaelides and A Striolo, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2023). (DOI: 10.1021/acs.jctc.3c00719) (abstract)

GPU-accelerated artificial neural network potential for molecular dynamics simulation, M Zhang and K Hibi and J Inoue, COMPUTER PHYSICS COMMUNICATIONS, 285, 108655 (2023). (DOI: 10.1016/j.cpc.2022.108655) (abstract)

Mechanical properties of Sb2Te3 nanostructures under tensile loading, TY Lai, JAPANESE JOURNAL OF APPLIED PHYSICS, 62, SN1009 (2023). (DOI: 10.35848/1347-4065/acebfc) (abstract)

Effect of crosslinking fraction, hardener functionality and topological quality on stress recovery of thermoset shape memory polymers: a coarse- grained molecular dynamics study, P Nourian and CD Wick and AJ Peters, SMART MATERIALS AND STRUCTURES, 32, 115001 (2023). (DOI: 10.1088/1361-665X/acfa7d) (abstract)

Thermoporoelastic Moduli from Molecular Fluctuations and Application to Moisture Effect on Amorphous Cellulose, L Brochard, JOURNAL OF ENGINEERING MECHANICS, 149, 04023087 (2023). (DOI: 10.1061/JENMDT.EMENG-7020) (abstract)

Smoothed Particle Hydrodynamics Modeling of Electrodeposition and Dendritic Growth Under Migration- and Diffusion-Controlled Mass Transport, A Cannon and JG Mcdaniel and E Ryan, JOURNAL OF ELECTROCHEMICAL ENERGY CONVERSION AND STORAGE, 20, 041006 (2023). (DOI: 10.1115/1.4056327) (abstract)

Space-resolved line shape model for sputtered atoms of finite-size targets, M Sackers and O Marchuk and S Ertmer and S Brezinsek and A Kreter, PHYSICA SCRIPTA, 98, 115603 (2023). (DOI: 10.1088/1402-4896/acfe4a) (abstract)

The role of various heterostructures on radiation tolerance of Cu-based nanocomposites, M Amini and B Azadegan, PHYSICA SCRIPTA, 98, 115406 (2023). (DOI: 10.1088/1402-4896/acfc7e) (abstract)

Decoding the nanoscale porosity in serpentinites from multidimensional electron microscopy and discrete element modelling, A Chogani and O Plümper, CONTRIBUTIONS TO MINERALOGY AND PETROLOGY, 178, 78 (2023). (DOI: 10.1007/s00410-023-02062-4) (abstract)

Studying the mechanical behavior of a generic thermoplastic by means of a fast coarse-grained molecular dynamics model, V Dötschel and S Pfaller and M Ries, POLYMERS & POLYMER COMPOSITES, 31, 09673911231208590 (2023). (DOI: 10.1177/09673911231208590) (abstract)

Atomistic Insight into the Role of Porous Structure in Accommodating the Volume Expansion of Silicon Anodes for Lithium-Ion Batteries, P Untarabut and K Banlusan, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 170, 110512 (2023). (DOI: 10.1149/1945-7111/ad0757) (abstract)

Influence of strong Coulomb coupling on diffusion in atmospheric pressure plasmas, MD Acciarri and C Moore and SD Baalrud, PLASMA SOURCES SCIENCE & TECHNOLOGY, 32, 115004 (2023). (DOI: 10.1088/1361-6595/ad0743) (abstract)

Molecular dynamics simulations study on equilibrium, transport, and interfacial properties of H2S-brine systems under conditions typical of geological sequestration, YH Dehaghani and M Assareh and F Feyzi, ENVIRONMENTAL EARTH SCIENCES, 82, 541 (2023). (DOI: 10.1007/s12665-023-11246-x) (abstract)

Anomalous Thermal Transport across the Superionic Transition in Ice, R Qiu and QY Zeng and H Wang and DD Kang and XX Yu and JY Dai, CHINESE PHYSICS LETTERS, 40, 116301 (2023). (DOI: 10.1088/0256-307X/40/11/116301) (abstract)

Exploration of Oil/Water/Gas Occurrence State in Shale Reservoir by Molecular Dynamics Simulation, LH Sun and NH Jia and C Feng and L Wang and SY Liu and W Lyu, ENERGIES, 16, 7253 (2023). (DOI: 10.3390/en16217253) (abstract)

Effect of pressure on slip length of supercritical water flow in graphene nanochannels, M Dong and JL Xu and Y Wang, PHYSICS OF FLUIDS, 35, 112003 (2023). (DOI: 10.1063/5.0171313) (abstract)

Investigation of the decomposition mechanism of MTNP melt-cast explosive at different temperatures and pressures through ReaxFF/lg molecular dynamics simulations, JS Mao and BG Wang and R Zhu and YF Chen and JB Fu, JOURNAL OF MOLECULAR MODELING, 29, 354 (2023). (DOI: 10.1007/s00894-023-05760-9) (abstract)

3D Printing of Sustainable Coal Polymer Composites: Study of Processing, Mechanical Performance, and Atomistic Matrix-Filler Interaction, LE Veley and C Ugwumadu and JP Trembly and DA Drabold and Y Al-Majali, ACS APPLIED POLYMER MATERIALS, 5, 9286-9296 (2023). (DOI: 10.1021/acsapm.3c01784) (abstract)

Mechanisms of Shock Dissipation in Semicrystalline Polyethylene, JP Mikhail and GC Rutledge, POLYMERS, 15, 4262 (2023). (DOI: 10.3390/polym15214262) (abstract)

A Comparative Study of Gallium-, Xenon-, and Helium-Focused Ion Beams for the Milling of GaN, S Jiang and V Ortalan, NANOMATERIALS, 13, 2898 (2023). (DOI: 10.3390/nano13212898) (abstract)

Study on the Stability of Cu-Ni Cluster Components and the Effect of Strain on Its Structure, XC Zeng and CZ He and XJ Li and QD Hu, MATERIALS, 16, 6952 (2023). (DOI: 10.3390/ma16216952) (abstract)

Observing femtosecond orbital dynamics in ultrafast Ge melting with time-resolved resonant X-ray scattering, H Lee and JY Ahn and SH Chun and DH Cho and D Sung and C Jung and J Shin and J Hwang and SS Ha and H Jang and BG Cho and S Kim and J Park and D Nam and I Eom and JH Shim and DY Noh and Y Ihm and C Song, IUCRJ, 10, 700-707 (2023). (DOI: 10.1107/S2052252523007935) (abstract)

Molecular Dynamics Simulations of Amylose- and Cellulose-Based Selectors and Related Enantioseparations in Liquid Phase Chromatography, R Dallocchio and A Dessì and B Sechi and P Peluso, MOLECULES, 28, 7419 (2023). (DOI: 10.3390/molecules28217419) (abstract)

Adsorption of CO2 on Gold Surfaces: Adsorbate Density Assumption Investigated Using Molecular Dynamics Simulations, M Sekulla and M Kohns and M Richter, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 62, 19884-19892 (2023). (DOI: 10.1021/acs.iecr.3c01993) (abstract)

MD simulation of chemically enhanced polishing of 6H-SiC in aqueous H2O2, SY Yang and XL Li and YT Zhao and M Al-amin and L Grondahl and MY Lu and CF Cheung and H Huang, JOURNAL OF MANUFACTURING PROCESSES, 107, 515-528 (2023). (DOI: 10.1016/j.jmapro.2023.10.056) (abstract)

Anomalous tensile strength and thermal expansion, and low thermal conductivity in wide band gap boron monoxide monolayer, B Mortazavi and F Shojaei and F Ding and XY Zhuang, FLATCHEM, 42, 100575 (2023). (DOI: 10.1016/j.flatc.2023.100575) (abstract)

Collision Cascade in a Silicon-Based Device under Energetic Ar Ions Irradiation, GY Liang and BM Xu and XY Wei, COATINGS, 13, 1828 (2023). (DOI: 10.3390/coatings13111828) (abstract)

Control of thermodynamic liquid-liquid phase transition in a fragility- tunable glassy model, HR Qin and CS Lee and YJ Lü, PHYSICAL REVIEW E, 108, 055301 (2023). (DOI: 10.1103/PhysRevE.108.055301) (abstract)

Transmission Electron Microscopy and Molecular Dynamic Study of Ion Tracks in Nanocrystalline Y2Ti2O7: Particle Size Effect on Track Formation Threshold, A Ibrayeva and J O'Connell and A Mutali and R Rymzhanov and V Skuratov, CRYSTALS, 13, 1534 (2023). (DOI: 10.3390/cryst13111534) (abstract)

Mass transport and thermal properties of liquid (melting to boiling point) tungsten: a molecular dynamics simulations, DR Gohil and A Shankar and NK Bhatt, PHYSICA SCRIPTA, 98, 115963 (2023). (DOI: 10.1088/1402-4896/ad0269) (abstract)

BILFF: All-Atom Force Field for Modeling Triazolium- and Benzoate-Based Ionic Liquids, E Roos and D Sebastiani and M Brehm, MOLECULES, 28, 7592 (2023). (DOI: 10.3390/molecules28227592) (abstract)

The effect of binding energy on optimizing the interfacial thermal transport in metal-MoS2-dielectric nanostructures, J Zhou and HB Zhao and XH Fan and KP Yuan and ZT Wang and ZY Zhang and DH Li and XL Zhang and HS Chen and DW Tang and XH Zheng and J Zhu, MATERIALS TODAY PHYSICS, 38, 101272 (2023). (DOI: 10.1016/j.mtphys.2023.101272) (abstract)

Ion Partition in Polyelectrolyte Gels and Nanogels, A Chremos and M Mussel and JF Douglas and F Horkay, GELS, 9, 881 (2023). (DOI: 10.3390/gels9110881) (abstract)

Artificial Neural Networks for Predicting Mechanical Properties of Crystalline Polyamide12 via Molecular Dynamics Simulations, C Tamur and SF Li and DNL Zeng and BJ Edwards, POLYMERS, 15, 4254 (2023). (DOI: 10.3390/polym15214254) (abstract)

The Effect of Copper-Graphene Composite Architecture on Thermal Transport Efficiency, AM Kazakov and GF Korznikova and II Tuvalev and AA Izosimov and EA Korznikova, MATERIALS, 16, 7199 (2023). (DOI: 10.3390/ma16227199) (abstract)

Structural Effect on the Dielectric Constant of Hydrocarbon Liquids: A Molecular Dynamics Study Using the Drude Polarizable Force Field, K Sasaki and T Yamashita, BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 96, 1258-1261 (2023). (DOI: 10.1246/bcsj.20230100) (abstract)

Influence of Temperature and Incidence Angle on the Irradiation Cascade Effect of 6H-SiC: Molecular Dynamics Simulations, YL Chen and HX Liu and C Yan and H Wei, MICROMACHINES, 14, 2126 (2023). (DOI: 10.3390/mi14112126) (abstract)

Modeling for Heterogeneous Oxidative Aging of Polymers Using Coarse- Grained Molecular Dynamics, T Ishida and Y Doi and T Uneyama and Y Masubuchi, MACROMOLECULES, 56, 8474-8483 (2023). (DOI: 10.1021/acs.macromol.3c01708) (abstract)

Molecular Dynamics Simulation of Interaction between Edge Dislocations and Stable β-Phase Precipitates in Aluminum Alloy, JY Li and XC Qiu and SN Kong and Z Zhang, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 260, 2300246 (2023). (DOI: 10.1002/pssb.202300246) (abstract)

Temperature-Dependent Cascades in Irradiated InxGa1-xN (x < 0.34) Materials, Y Li and ST Jiang and HY He and XL Wang, IEEE TRANSACTIONS ON NUCLEAR SCIENCE, 70, 2442-2449 (2023). (DOI: 10.1109/TNS.2023.3325931) (abstract)

On the interaction of migrating {1126} twin boundary with nucleus of {1012} twin in Mg at T→0 K, R Verma and A Ostapovets, LOW TEMPERATURE PHYSICS, 49, 1257-1262 (2023). (DOI: 10.1063/10.0021370) (abstract)

Molecular Dynamics Simulation of Structural Features and Ionic Mobility of N(CnH2n+1)4BF4 Organic Salts (n=2, 4), II Gainutdinov and NF Uvarov and M Dong, JOURNAL OF STRUCTURAL CHEMISTRY, 64, 2148-2156 (2023). (DOI: 10.1134/S0022476623110124) (abstract)

Folding kinetics of an entangled protein, L Salicari and M Baiesi and E Orlandini and A Trovato, PLOS COMPUTATIONAL BIOLOGY, 19, e1011107 (2023). (DOI: 10.1371/journal.pcbi.1011107) (abstract)

A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals, A Reinhardt and PY Chew and BQ Cheng, JOURNAL OF CHEMICAL PHYSICS, 159, 184110 (2023). (DOI: 10.1063/5.0173341) (abstract)

Transferability of interatomic potentials for germanene (2D germanium), M Mazdziarz, JOURNAL OF APPLIED PHYSICS, 134, 184303 (2023). (DOI: 10.1063/5.0173745) (abstract)

Challenges of high-fidelity virtual reactor for exascale computing and research progress of China Virtual Reactor, X Lu and Y Li and DD Chen and GS Chu and A Wang, NUCLEAR ENGINEERING AND DESIGN, 413, 112566 (2023). (DOI: 10.1016/j.nucengdes.2023.112566) (abstract)

Engineering the fracture resistance of 2H-transition metal dichalcogenides using vacancies: An in-silico investigation based on HRTEM images, H Nguyen and X Zhang and JG Wen and X Zhang and PM Ajayan and HD Espinosa, MATERIALS TODAY, 70, 17-32 (2023). (DOI: 10.1016/j.mattod.2023.10.002) (abstract)

Shock response of single crystal rhenium: Effect of crystallographic orientation, MD Hu and C Xu and PW Li and Z Lang and HP Liu and P Wang and CM Liu, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 27, 4812-4824 (2023). (DOI: 10.1016/j.jmrt.2023.10.248) (abstract)

Tensile Behavior of Single-Crystal Nickel Containing Void Defects: Void Growth and Coalescence Mechanisms, S Kun and L Hao and LS Wang and D Jun and JH Yi and SQ Lu and H Xia, RARE METAL MATERIALS AND ENGINEERING, 52, 3767-3777 (2023). (DOI: 10.12442/j.issn.1002-185X.20230187) (abstract)

Molecular Dynamics Study on Effect of Ion Implantation on Mechanical Properties of Single Crystal Germanium, DD Lu and S Li and KB Tang and LT Wang and Z Chen, RARE METAL MATERIALS AND ENGINEERING, 52, 3736-3740 (2023). (DOI: 10.12442/j.issn.1002-185X.20230236) (abstract)

Preparation and Mechanical Properties of Bicontinuous Phase Mg-Ti Composite, WF Liang and LX Lian and ZF Lin and Y Liu, RARE METAL MATERIALS AND ENGINEERING, 52, 3715-3722 (2023). (DOI: 10.12442/j.issn.1002-185X.20230229) (abstract)

Spall characteristics of three-dimensional graphene networks with embedded copper: A molecular dynamics study, YC Wu and JL Shao and Y Mei and XA Mu and PW Chen, MECHANICS OF MATERIALS, 186, 104803 (2023). (DOI: 10.1016/j.mechmat.2023.104803) (abstract)

Insights into the auxetic behavior of graphene: A study on the temperature dependence of Poisson's ratio and in-plane moduli, A Pacheco-Sanjuán and RC Batra, CARBON, 215, 118416 (2023). (DOI: 10.1016/j.carbon.2023.118416) (abstract)

Unveiling the anatomy of mode-coupling theory, I Pihlajamaa and VE Debets and CCL Laudicina and LMC Janssen, SCIPOST PHYSICS, 15, 217 (2023). (DOI: 10.21468/SciPostPhys.15.5.217) (abstract)

Scaling Solute-Solvent Distances to Improve Solubility and Ion Paring Predictions in Rigid Ion Models, Y Sun and D Zhang and A Bashir and CC Li and ZC Fan, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 9575-9586 (2023). (DOI: 10.1021/acs.jpcb.3c05993) (abstract)

Atomistic Modeling Approach for Predicting Association of Photoacid Generators in Extreme Ultraviolet Polymeric Photoresists, BP Prajwal and JM Blackwell and P Theofanis and FA Escobedo, CHEMISTRY OF MATERIALS, 35, 9050-9063 (2023). (DOI: 10.1021/acs.chemmater.3c01750) (abstract)

Design of Nanoporous Materials as Reverse Osmosis Membranes for Boron Removal: Pore Shape Matters, MY Huang and Q Lyu and SC Chien and LC Lin, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 21740-21748 (2023). (DOI: 10.1021/acs.jpcc.3c04901) (abstract)

Abnormal CO2 and H2O Diffusion in CALF-20(Zn) Metal-Organic Framework: Fundamental Understanding of CO2 Capture, Y Magnin and E Dirand and G Maurin and PL Llewellyn, ACS APPLIED NANO MATERIALS, 6, 19963-19971 (2023). (DOI: 10.1021/acsanm.3c03752) (abstract)

Local Mechanism Governs Global Reinforcement of Nanofiller-Hydrogel Composites, I Dellatolas and M Bantawa and B Damerau and M Guo and T Divoux and E Del Gado and I Bischofberger, ACS NANO, 17, 20939-20948 (2023). (DOI: 10.1021/acsnano.3c00716) (abstract)

Effect of confinement and topology: 2-TIPS vs. MIPS, N Venkatareddy and J Mandal and PK Maiti, SOFT MATTER, 19, 8561-8576 (2023). (DOI: 10.1039/d3sm00796k) (abstract)

Quantum corrections to molecular dynamics simulations of specific heat capacities of thin ices: Role of adsorption and quasi-liquid layers at interfaces, SC Wang and WP Zhao and LP Zhou and XZ Du, JOURNAL OF MOLECULAR LIQUIDS, 391, 123418 (2023). (DOI: 10.1016/j.molliq.2023.123418) (abstract)

Effect of graphene on the surface nanomechanical behavior and subsurface layer of GaN damage during nanogrinding using molecular dynamics simulation, TH Gao and SY Mao and LX Li and Z Zhang and Q Chen and Q Xie, MICRO AND NANOSTRUCTURES, 184, 207694 (2023). (DOI: 10.1016/j.micrna.2023.207694) (abstract)

Kinetic mechanisms of methane hydrate replacement and carbon dioxide hydrate reorganization, ZD Li and BC Gan and Z Li and HX Zhang and DJ Wang and YZ Zhang and YA Wang, CHEMICAL ENGINEERING JOURNAL, 477, 146973 (2023). (DOI: 10.1016/j.cej.2023.146973) (abstract)

Effect of Al2Cu constituent layer thickness discrepancy on the tensile mechanical behavior of Cu/Al2Cu/Al layered composites: a molecular dynamics simulation, XQ Bian and AQ Wang and JP Xie and P Liu and ZP Mao and ZW Liu, NANOTECHNOLOGY, 34, 445702 (2023). (DOI: 10.1088/1361-6528/acec7c) (abstract)

High Energy Absorption Nacre-Like Calcium Silicate Hydrate (C-S-H) Composite Toward Elastic Cementitious Materials, X Liu and P Feng and CR Agudo and HW Sun and XH Yu and J Avaro and JL Huang and DS Hou and QP Ran and JX Hong and JP Liu and CW Miao and H Cölfen, ADVANCED FUNCTIONAL MATERIALS (2023). (DOI: 10.1002/adfm.202307437) (abstract)

Fast-charging capability of graphite-based lithium-ion batteries enabled by Li3P-based crystalline solid-electrolyte interphase, SB Tu and B Zhang and Y Zhang and ZH Chen and XC Wang and RM Zhan and YT Ou and WY Wang and XR Liu and XR Duan and L Wang and YM Sun, NATURE ENERGY (2023). (DOI: 10.1038/s41560-023-01387-5) (abstract)

Age-hardening behavior of the extruded Al 7075/Mg EW75 composite, C Wang, MATERIALS TODAY COMMUNICATIONS, 37, 107443 (2023). (DOI: 10.1016/j.mtcomm.2023.107443) (abstract)

DNA supercoiling in bacteria: state of play and challenges from a viewpoint of physics based modeling, I Junier and E Ghobadpour and O Espeli and R Everaers, FRONTIERS IN MICROBIOLOGY, 14, 1192831 (2023). (DOI: 10.3389/fmicb.2023.1192831) (abstract)

Unveiling mechanisms of self-healing in CoCrFeMnNi/HfNbTaTiZr dual- phase high-entropy alloys: A molecular dynamics simulation study, SP Ju and CH Yang and HY Chen, MATERIALS TODAY COMMUNICATIONS, 37, 107421 (2023). (DOI: 10.1016/j.mtcomm.2023.107421) (abstract)

Atomic insights into the effects of Al element on the nanoindentation behavior of single-crystal FeNiCoCr-based multicomponent alloys, KF Gan and DS Yan and Y Zhang and PD Niu, MATERIALS TODAY COMMUNICATIONS, 37, 107433 (2023). (DOI: 10.1016/j.mtcomm.2023.107433) (abstract)

New understanding of one-dimensional thermal glide of a nano-sized prismatic dislocation loop in bcc iron: an atomic scale study, M Vijendran and R Matsumoto and S Taketomi, MATERIALS TODAY COMMUNICATIONS, 37, 107387 (2023). (DOI: 10.1016/j.mtcomm.2023.107387) (abstract)

Insights into the local structure evolution and thermophysical properties of NaCl-KCl-MgCl2-LaCl3 melt driven by machine learning, J Zhao and TX Feng and GM Lu and JG Yu, JOURNAL OF MATERIALS CHEMISTRY A, 11, 23999-24012 (2023). (DOI: 10.1039/d3ta03434h) (abstract)

High-Dimensional Neural Network Potentials for Accurate Prediction of Equation of State: A Case Study of Methane, M Abedi and J Behler and CF Goldsmith, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 7825-7832 (2023). (DOI: 10.1021/acs.jctc.3c00469) (abstract)

Statistical model of synchronized cooperative motion in glass-forming liquids, DQ Yin and JC Mauro, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 632, 129310 (2023). (DOI: 10.1016/j.physa.2023.129310) (abstract)

Simulating the structural phase transitions of metal-organic frameworks with control over the volume of nanocrystallites, L Schaper and R Schmid, COMMUNICATIONS CHEMISTRY, 6, 233 (2023). (DOI: 10.1038/s42004-023-01025-x) (abstract)

Molecular dynamics simulations for interfacial structure and affinity between carboxylic acid-modified Al2O3 and polymer melts, T Saito and M Kubo and T Tsukada and E Shoji and G Kikugawa and D Surblys and M Kubo, JOURNAL OF CHEMICAL PHYSICS, 159, 164708 (2023). (DOI: 10.1063/5.0169721) (abstract)

What dictates soft clay-like lithium superionic conductor formation from rigid salts mixture, S Gupta and XC Yang and G Ceder, NATURE COMMUNICATIONS, 14, 6884 (2023). (DOI: 10.1038/s41467-023-42538-2) (abstract)

Molecular dynamics simulation of friction in DLC films with different sp3 contents, JX Wang and LJ Wang and H Chen and HY Wang, TRIBOLOGY INTERNATIONAL, 190, 109050 (2023). (DOI: 10.1016/j.triboint.2023.109050) (abstract)

Effects of nanotwins and stacking faults on the mechanical properties of CrCoNi medium-entropy alloys, JJ Li and YD Wang and DS Yan and JJ Li, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 27, 3447-3458 (2023). (DOI: 10.1016/j.jmrt.2023.10.144) (abstract)

ACEpotentials.jl: A Julia implementation of the atomic cluster expansion, WC Witt and C van der Oord and E Gelzinyte and T Järvinen and A Ross and JP Darby and CH Ho and WJ Baldwin and M Sachs and J Kermode and N Bernstein and G Csányi and C Ortner, JOURNAL OF CHEMICAL PHYSICS, 159, 164101 (2023). (DOI: 10.1063/5.0158783) (abstract)

Phase behavior of mixtures of hard colloids and soft coarse-grained macromolecules, U Erigi and U Dhumal and M Tripathy, JOURNAL OF CHEMICAL PHYSICS, 159, 164901 (2023). (DOI: 10.1063/5.0172527) (abstract)

Quantum mechanics based non-bonded force field functions for use in molecular dynamics simulations of materials and systems: The nitrogen and oxygen columns, P Geng and S Zybin and S Naserifar and WA III Goddard, JOURNAL OF CHEMICAL PHYSICS, 159, 164104 (2023). (DOI: 10.1063/5.0174188) (abstract)

Single-layer soil-water coupled SPH method and its application to sinkhole simulation, XY Chen and YF Leung and H Mori and S Uchida and K Takumi, ACTA GEOTECHNICA (2023). (DOI: 10.1007/s11440-023-02063-4) (abstract)

Superlubricity and Stress-Shielding of Graphene Enables Ultra Scratch- Resistant Glasses, S Sahoo and Z Khan and S Mannan and U Tiwari and ZJ Ye and NMA Krishnan and NN Gosvami, ACS APPLIED MATERIALS & INTERFACES, 15, 51905-51914 (2023). (DOI: 10.1021/acsami.3c09653) (abstract)

Heat Transfer Enhancement in Tree-Structured Polymer Linked Gold Nanoparticle Networks, XF Wei and R Hernandez, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 9834-9841 (2023). (DOI: 10.1021/acs.jpclett.3c02367) (abstract)

Interaction of displacement cascades with {1012} and {1011} twin boundaries in zirconium: A molecular dynamic study, HL Wang and YX Zhou and LL Dai and XX Mi and CY Sun and Q Dong and L Wu and J Tan and AT Tang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 27, 3362-3373 (2023). (DOI: 10.1016/j.jmrt.2023.10.155) (abstract)

Unveiling the electrochemical characteristics of acetonitrile- catholyte-based Na-CO2 battery, E Im and J Mun and S Pourasad and K Baek and JH Ha and YE Durmus and H Tempel and RA Eichel and G Lee and GD Moon and SJ Kang, CHEMICAL ENGINEERING JOURNAL, 476, 146740 (2023). (DOI: 10.1016/j.cej.2023.146740) (abstract)

Evidence of caged to normal diffusion transition in benzene along supercritical isobars: Insights from molecular dynamics simulations, W Silva-Oliveira and EE de Moraes and TPO Nogueira and DA Sales and JR Bordin, JOURNAL OF SUPERCRITICAL FLUIDS, 203, 106094 (2023). (DOI: 10.1016/j.supflu.2023.106094) (abstract)

Alloy strengthening toward improving mechanical and tribological performances of CuxNi100_x/Ta nano multilayer materials, JQ Shi and LL Li and JY Wang and TL Shi and YT Zhang and J Chen and TF Cao and SF Xu and XL Fan, TRIBOLOGY INTERNATIONAL, 190, 109039 (2023). (DOI: 10.1016/j.triboint.2023.109039) (abstract)

Multiscale Mechanochemical Modeling of Spiropyran-Merocyanine Isomerization in Linear PMMA Polymers, S Kumar and B Demir and A Dellwisch and LC Ciacchi and T Neudecker, MACROMOLECULES, 56, 8438-8447 (2023). (DOI: 10.1021/acs.macromol.3c01322) (abstract)

The combustion-supporting mechanism of fluoropolymers on aluminum particles studied using reactive dynamics simulations, JY Wang and YN Li and ZW Han and B He and S Xu, NEW JOURNAL OF CHEMISTRY, 47, 21055-21066 (2023). (DOI: 10.1039/d3nj02819d) (abstract)

Transferable Force Field for Gallium Nitride Crystal Growth from the Melt Using On-The-Fly Active Learning, XY Chen and W Shao and NQ Le and P Clancy, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 7861-7872 (2023). (DOI: 10.1021/acs.jctc.3c00587) (abstract)

Mechanical properties of heterogeneous metallic glasses: Insights from brick-and-mortar designs, Y Chen and JC Zhang and PS Branicio and ZD Sha, THIN-WALLED STRUCTURES, 193, 111298 (2023). (DOI: 10.1016/j.tws.2023.111298) (abstract)

Geometry and Chemistry: Influence of Pore Functionalization on Molecular Transport and Diffusion in Solvent-Filled Zirconium Metal- Organic Frameworks, R Wang and BC Bukowski and JX Duan and K Zhang and RQ Snurr and JT Hupp, ACS APPLIED MATERIALS & INTERFACES, 15, 51854-51862 (2023). (DOI: 10.1021/acsami.3c08861) (abstract)

Glass formation and dynamics of model polymer films with one versus two active interfaces, A Ghanekarade and DS Simmons, SOFT MATTER, 19, 8413-8422 (2023). (DOI: 10.1039/d3sm00719g) (abstract)

Scaling Behaviors of Nanoparticle Clusters That Are Driven through Brush-Decorated Nanopores, CW Li and H Merlitz and JU Sommer, MACROMOLECULES, 56, 8710-8720 (2023). (DOI: 10.1021/acs.macromol.3c01762) (abstract)

Chiral Recognition Mechanism of Two-Dimensional Self-Assembly Formed by 7Thiaheterohelicene, CQ Ye and T Hattori and Y Hamamoto and P Krukowski and K Inagaki and A Saito and H Osuga and Y Morikawa and Y Kuwahara, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 21305-21312 (2023). (DOI: 10.1021/acs.jpcc.3c04406) (abstract)

Conformational Behavior of a Single Dipolar Chain under Stretching Force, TY Merzliakova and YD Gordievskaya and EY Kramarenko, MACROMOLECULES, 56, 8461-8473 (2023). (DOI: 10.1021/acs.macromol.3c01487) (abstract)

Probe the nanoparticle-nucleus interaction via coarse-grained molecular model, LY Zhang and N Liu and XQ Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 30319-30329 (2023). (DOI: 10.1039/d3cp02981f) (abstract)

Surface/interfacial transport through pores control desalination mechanisms in 2D carbon-based membranes, XY Zhao and K Meng and YT Niu and S Ming and J Rong and XH Yu and YN Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 30296-30307 (2023). (DOI: 10.1039/d3cp03133k) (abstract)

Molecular Dynamics: Investigating the Self-Association of Stearic Acid and Heteroassociation of Stearic Acid-Water in Cyclohexane, N Sharifi, ACS OMEGA, 8, 41100-41106 (2023). (DOI: 10.1021/acsomega.3c03473) (abstract)

Biexcitons are bound in CsPbBr3 perovskite nanocrystals, Y Park and DT Limmer, PHYSICAL REVIEW MATERIALS, 7, 106002 (2023). (DOI: 10.1103/PhysRevMaterials.7.106002) (abstract)

General framework for the mechanical response of metallic glasses during strain-rate-dependent uniaxial compression, WW Jin and A Datye and UD Schwarz and MD Shattuck and CS O'Hern, PHYSICAL REVIEW MATERIALS, 7, 105604 (2023). (DOI: 10.1103/PhysRevMaterials.7.105604) (abstract)

Modeling Exchange Reactions in Covalent Adaptable Networks with Machine Learning Force Fields, YG Sun and KW Wan and WH Shen and JX He and T Zhou and H Wang and H Yang and XH Shi, MACROMOLECULES, 56, 9003-9013 (2023). (DOI: 10.1021/acs.macromol.3c01377) (abstract)

Exploring optimal graphene slit-pore width for the physical separation of water-methanol mixture, R Bellido-Peralta and F Leoni and C Calero and G Franzese, JOURNAL OF MOLECULAR LIQUIDS, 391, 123356 (2023). (DOI: 10.1016/j.molliq.2023.123356) (abstract)

Modeling hard-soft block copolymers as a liquid crystalline polymer, M Manav and M Ponga and M Ortiz, POLYMER, 287, 126389 (2023). (DOI: 10.1016/j.polymer.2023.126389) (abstract)

Computational Model for Predicting Particle Fracture During Electrode Calendering, JH Xu and B Paredes-Goyes and ZL Su and M Scheel and T Weitkamp and A Demortière and AA Franco, BATTERIES & SUPERCAPS, 6 (2023). (DOI: 10.1002/batt.202300371) (abstract)

Synthesis of Clean Hydrogen Gas from Waste Plastic at Zero Net Cost, KM Wyss and KJ Silva and KV Bets and WA Algozeeb and C Kittrell and CH Teng and CH Choi and WY Chen and JL Beckham and BI Yakobson and JM Tour, ADVANCED MATERIALS (2023). (DOI: 10.1002/adma.202306763) (abstract)

Machine Learning Nucleation Collective Variables with Graph Neural Networks, FM Dietrich and XR Advincula and G Gobbo and MA Bellucci and M Salvalaglio, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2023). (DOI: 10.1021/acs.jctc.3c00722) (abstract)

Unsupervised learning for structure detection in plastically deformed crystals, A Barbot and R Gatti, COMPUTATIONAL MATERIALS SCIENCE, 230, 112459 (2023). (DOI: 10.1016/j.commatsci.2023.112459) (abstract)

Exploring the impact of backbone architecture on the thermal decomposition of silicon-containing arylacetylene resins, YX Hu and LQ Wang and L Gao and JP Lin and L Du, COMPUTATIONAL MATERIALS SCIENCE, 230, 112502 (2023). (DOI: 10.1016/j.commatsci.2023.112502) (abstract)

Investigation of the interface stick-slip friction behavior of clay nanoplatelets by molecular dynamics simulations, XY Ma and LF Zhu and X Zou and X Kang, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 679, 132601 (2023). (DOI: 10.1016/j.colsurfa.2023.132601) (abstract)

Water diffusion mechanisms in bitumen studied through molecular dynamics simulations, LL Ma and HS Salehi and RX Jing and S Erkens and TJH Vlugt and OA Moultos and ML Greenfield and A Varveri, CONSTRUCTION AND BUILDING MATERIALS, 409, 133828 (2023). (DOI: 10.1016/j.conbuildmat.2023.133828) (abstract)

Effect of cation size of binary cation ionic liquid mixtures on capacitive energy storage, A Seltmann and T Verkholyak and D Golowicz and E Pameté and A Kuzmak and V Presser and S Kondrat, JOURNAL OF MOLECULAR LIQUIDS, 391, 123369 (2023). (DOI: 10.1016/j.molliq.2023.123369) (abstract)

Deposition of TiNi thin films on Ni(001) substrate using molecular dynamics simulation, MA Ichou and H Mes-adi and K Saadouni and M Mazroui, PHYSICA B-CONDENSED MATTER, 671, 415365 (2023). (DOI: 10.1016/j.physb.2023.415365) (abstract)

Molecular dynamics study of the influence of water molecular phase state on the replacement of CO2-CH4 hydrate in porous media, XM Zhang and TT Huang and T Shan and Q Yuan and SQ Yin and JP Li and QB Wu and P Zhang, JOURNAL OF MOLECULAR LIQUIDS, 391, 123401 (2023). (DOI: 10.1016/j.molliq.2023.123401) (abstract)

Nanoscale insights on the stress corrosion mechanism of calcium- silicate-hydrate, W Zhang and J Sun and DW Ding and DS Hou, JOURNAL OF BUILDING ENGINEERING, 80, 107991 (2023). (DOI: 10.1016/j.jobe.2023.107991) (abstract)

Droplet slipperiness despite surface heterogeneity at molecular scale, S Lepikko and YM Jaques and M Junaid and M Backholm and J Lahtinen and J Julin and V Jokinen and T Sajavaara and M Sammalkorpi and AS Foster and RHA Ras, NATURE CHEMISTRY (2023). (DOI: 10.1038/s41557-023-01346-3) (abstract)

Shock compression of semicrystalline polymers, PS Lance and DA Vega and LR Gómez, PHYSICAL REVIEW MATERIALS, 7, 105602 (2023). (DOI: 10.1103/PhysRevMaterials.7.105602) (abstract)

Enhanced heat transfer of liquid film evaporation via subdividable patterned surfaces, ZR Li and Q Cao and Z Cui, JOURNAL OF MOLECULAR LIQUIDS, 391, 123404 (2023). (DOI: 10.1016/j.molliq.2023.123404) (abstract)

Uniform, Strain-Free, Large-Scale Graphene and h-BN Monolayers Enabled by Hydrogel Substrates, L Belyaeva and C Ludwig and YC Lai and CC Chou and CJ Shih, SMALL (2023). (DOI: 10.1002/smll.202307054) (abstract)

An Enhanced Sampling Approach for Computing the Free Energy of Solid Surface and Solid-Liquid Interface, CT Nguyen and DT Ho and SY Kim, ADVANCED THEORY AND SIMULATIONS (2023). (DOI: 10.1002/adts.202300538) (abstract)

Enhanced Heat Flow between Charged Nanoparticles and an Aqueous Electrolyte, R Rabani and MH Saidi and A Rajabpour and L Joly and S Merabia, LANGMUIR, 39, 15222-15230 (2023). (DOI: 10.1021/acs.langmuir.3c01847) (abstract)

Atomistic insights into the influence of hydrogen on crack propagation in tungsten, J Shi and BC Li and L Li and YF Liu and XY Fan and Q Peng and LY Liang and S Jin and GH Lu, FUSION ENGINEERING AND DESIGN, 197, 114030 (2023). (DOI: 10.1016/j.fusengdes.2023.114030) (abstract)

Element-dependent evolution of chemical short-range ordering tendency of NiCoFeCrMn under irradiation, YD Zhou and T Shi and J Li and L Wu and Q Peng and CY Lu, INTERNATIONAL JOURNAL OF PLASTICITY, 171, 103768 (2023). (DOI: 10.1016/j.ijplas.2023.103768) (abstract)

Molecular simulation of the confined crystallization of ice in cement nanopore, XP Zhu and M Vandamme and ZW Jiang and L Brochard, JOURNAL OF CHEMICAL PHYSICS, 159, 154704 (2023). (DOI: 10.1063/5.0169783) (abstract)

The inhibitory effect of excess calcium ions on the polymerization process of calcium aluminate silicate hydrate (CASH) gel, DS Hou and MQ Sun and MH Wang and Z Chen and XP Wang and Y Zhang and P Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 30349-30360 (2023). (DOI: 10.1039/d3cp03266c) (abstract)

Mechanical properties of defective kaolinite in tension and compression: A molecular dynamics study, C Xiao and ZY Chai and TY Li and K Yan and XY Liu and YX Shen and ZP Xin, APPLIED CLAY SCIENCE, 246, 107164 (2023). (DOI: 10.1016/j.clay.2023.107164) (abstract)

Programmable heating and quenching for enhancing coal pyrolysis tar yield: A ReaxFF molecular dynamics study, T Xu and CB Wang and DK Hong, ENERGY, 285, 129404 (2023). (DOI: 10.1016/j.energy.2023.129404) (abstract)

Crystal structure prediction at finite temperatures, IA Kruglov and AV Yanilkin and Y Propad and AB Mazitov and P Rachitskii and AR Oganov, NPJ COMPUTATIONAL MATERIALS, 9, 197 (2023). (DOI: 10.1038/s41524-023-01120-6) (abstract)

Accelerating Solvent Dynamics with Replica Exchange for Improved Free Energy Sampling, R Darkins and DM Duffy and IJ Ford, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 7527-7532 (2023). (DOI: 10.1021/acs.jctc.3c00786) (abstract)

Gold nanoparticles aggregation on graphene using Reactive force field: A molecular dynamic study, JH Monisha and V Velachi and PK Maiti, JOURNAL OF CHEMICAL PHYSICS, 159, 154702 (2023). (DOI: 10.1063/5.0173905) (abstract)

A unified strength criterion for two-dimensional materials via bond failure analysis, GQ Zhang and Y Chen and SY Yue and YW Zhang and HS Qin and YL Liu, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 181, 105466 (2023). (DOI: 10.1016/j.jmps.2023.105466) (abstract)

Effects of attractive inter-particle interaction on cross-transport coefficient between mass and heat in binary fluids, T Oishi and Y Doi and Y Masubuchi and T Uneyama, MOLECULAR SIMULATION (2023). (DOI: 10.1080/08927022.2023.2268730) (abstract)

Quadratic scaling bosonic path integral molecular dynamics, YMY Feldman and B Hirshberg, JOURNAL OF CHEMICAL PHYSICS, 159, 154107 (2023). (DOI: 10.1063/5.0173749) (abstract)

Response of interlayer-bonded bilayer graphene to shear deformation, A Mostafa and A Weerasinghe and A Ramasubramaniam and D Maroudas, JOURNAL OF APPLIED PHYSICS, 134, 154301 (2023). (DOI: 10.1063/5.0168767) (abstract)

Ion trap and release dynamics enables nonintrusive tactile augmentation in monolithic sensory neuron, H Kweon and JS Kim and S Kim and HS Kang and DJ Kim and H Choi and DG Roe and YJ Choi and SG Lee and JH Cho and D Kim, SCIENCE ADVANCES, 9, eadi3827 (2023). (DOI: 10.1126/sciadv.adi3827) (abstract)

The Influence of Large Pendent Groups on Chain Anisotropy and Electrical Energy Loss of Polyimides at High Frequency through All- Atomic Molecular Simulation, TJ Lin, CHEMPHYSCHEM (2023). (DOI: 10.1002/cphc.202300479) (abstract)

Geometric learning of knot topology, JL Sleiman and F Conforto and YAG Fosado and D Michieletto, SOFT MATTER, 20, 71-78 (2023). (DOI: 10.1039/d3sm01199b) (abstract)

Fractal dimensions of jammed packings with power-law particle size distributions in two and three dimensions, JM Monti and I Srivastava and LE Silbert and JB Lechman and GS Grest, PHYSICAL REVIEW E, 108, L042902 (2023). (DOI: 10.1103/PhysRevE.108.L042902) (abstract)

Molecular dynamics study on surface effect in ultrasonic vibration assisted upsetting of monocrystalline copper, YH Zhao and YJ Guan and FJ Chen and HQ Chu and JQ Zhai and J Lin and L Chen, JOURNAL OF MATERIALS PROCESSING TECHNOLOGY, 322, 118189 (2023). (DOI: 10.1016/j.jmatprotec.2023.118189) (abstract)

Strain-aided room-temperature second-order ferroelectric phase transition in monolayer PbTe: Deep potential molecular dynamics simulations, ZP Gong and JZ Liu and XD Ding and J Sun and JK Deng, PHYSICAL REVIEW B, 108, 134112 (2023). (DOI: 10.1103/PhysRevB.108.134112) (abstract)

Reconstructing the phase diagram of iron in the terapascal region via the statistical moment method, TD Cuong and AD Phan, PHYSICAL REVIEW B, 108, 134111 (2023). (DOI: 10.1103/PhysRevB.108.134111) (abstract)

Enhanced Resonance for Facilitated Modulation of Large-Area Perovskite Films with Stable Photovoltaics, LG Xu and HD Ji and W Qiu and X Wang and Y Liu and YH Li and J Li and X Zhang and DQ Zhang and JX Wang and Y Tao and MC Li and RF Chen, ADVANCED MATERIALS (2023). (DOI: 10.1002/adma.202301752) (abstract)

Orientation-Dependent Propulsion of Active Brownian Spheres: From Self- Advection to Programmable Cluster Shapes, S Bröker and J Bickmann and M te Vrugt and ME Cates and R Wittkowski, PHYSICAL REVIEW LETTERS, 131, 168203 (2023). (DOI: 10.1103/PhysRevLett.131.168203) (abstract)

Tuning aminopolycarboxylate chelators for efficient complexation of trivalent actinides, CD Pilgrim and TS Grimes and C Smith and CR Heathman and J Mathew and S Jansone-Popova and S Roy and D Ray and VS Bryantsev and PR Zalupski, SCIENTIFIC REPORTS, 13, 17855 (2023). (DOI: 10.1038/s41598-023-44106-6) (abstract)

Machine Learning-Assisted Exploration of a Two-Dimensional Nanoslit for Blast Furnace Gas Separation, FC Huan and CL Qiu and Y Sun and GY Luo and SW Deng and JG Wang, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 62, 17974-17985 (2023). (DOI: 10.1021/acs.iecr.3c02935) (abstract)

Ab Initio Molecular Dynamics Investigation of the Solvation States of Hydrated Ions in Confined Water, C Qian and K Zhou, INORGANIC CHEMISTRY, 62, 17756-17765 (2023). (DOI: 10.1021/acs.inorgchem.3c02443) (abstract)

Molecular dynamics simulations study on structure and elastic property of alkali-free aluminoborosilicate glasses with different Al2O3/ (MgO+CaO) ratio, LL Zhang and WX Wu and CX Sun and Y Cao and WK Gao and YL Yue and JF Kang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 622, 122689 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122689) (abstract)

Coalescence behavior of Cu nanoparticles during sintering: Based on atomic scale to macro scale, JX Liu and WS Lv and Y Mou and C Chen and Y Kang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 27, 2490-2507 (2023). (DOI: 10.1016/j.jmrt.2023.10.080) (abstract)

Wetting and spreading behavior of AgCuTi on Ti substrate: A molecular dynamics study, YL Li and L Weng and H Wang and B Tu and M Lei, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 27, 1808-1818 (2023). (DOI: 10.1016/j.jmrt.2023.10.031) (abstract)

Molecular modeling of interfacial properties of the hydrogen plus water plus decane mixture in three-phase equilibrium, YF Yang and JY Wan and JF Li and GS Zhao and XY Shang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 29641-29655 (2023). (DOI: 10.1039/d3cp04406h) (abstract)

Understanding the thermomechanical behavior of graphene-reinforced conjugated polymer nanocomposites via coarse-grained modeling, Y Wang and ZF Li and DL Sun and NS Jiang and KM Niu and A Giuntoli and WJ Xia, NANOSCALE, 15, 17124-17137 (2023). (DOI: 10.1039/d3nr03618a) (abstract)

Potential of Mean Force of Short-Chain Surface Adsorption using Non- Uniform Sampling Windows for Optimal Computational Efficiency, NK Vasudevan and DY Li and L Xi, MACROMOLECULAR THEORY AND SIMULATIONS, 2300057 (2023). (DOI: 10.1002/mats.202300057) (abstract)

Exploring the adsorption behavior of molecular hydrogen on CHA-zeolite by comparing the performance of various force field methods, MT Aziz and SAR Naqvi and MRSA Janjua and M Alam and WA Gill, RSC ADVANCES, 13, 30937-30950 (2023). (DOI: 10.1039/d3ra04262f) (abstract)

Fluid-phase helium: Shock-compression experiments, quantum molecular dynamics simulations, and development of an equation of state, PC Myint and S Root and CJ Wu and RC Clay and A Lopez and HL Hanshaw and RW Lemke and DE Bliss and DL Hanson and DG Flicker and ZC Long, PHYSICAL REVIEW B, 108, 134202 (2023). (DOI: 10.1103/PhysRevB.108.134202) (abstract)

Understanding the Heat Transfer Performance of Zeolitic Imidazolate Frameworks upon Gas Adsorption by Molecular Dynamics Simulations, RH Cheng and W Wei and JC Zhang and S Li, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 9390-9398 (2023). (DOI: 10.1021/acs.jpcb.3c04372) (abstract)

Modulating strengthening ability of layer-grained fcc metals with distinct stacking fault energy: Molecular dynamics simulation, P Jing and Y Wang and YK Zhou and WC Shi, MATERIALS TODAY NANO, 24, 100425 (2023). (DOI: 10.1016/j.mtnano.2023.100425) (abstract)

The molecular dynamics simulation of peptide-based structure adsorption inside nanochannel with surface roughness, JM Shi and B Abd Alreda and AS Abosinnee and AHA Hussein and MA Jawad and AQ Khallawi and DJ Jasim and N Nasajpour-Esfahani and D Toghraie, JOURNAL OF MOLECULAR LIQUIDS, 391, 123330 (2023). (DOI: 10.1016/j.molliq.2023.123330) (abstract)

Integration of low-melting-point alloys and thermoplastic elastomers for 3D printing of multifunctional composites, JY Bu and NF Shen and Z Qin and WN Xu, CELL REPORTS PHYSICAL SCIENCE, 4, 101604 (2023). (DOI: 10.1016/j.xcrp.2023.101604) (abstract)

Electron Dynamics in Open Quantum Systems: The Driven Liouville-von Neumann Methodology within Time-Dependent Density Functional Theory, A Oz and A Nitzan and O Hod and JE Peralta, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 7496-7504 (2023). (DOI: 10.1021/acs.jctc.3c00311) (abstract)

Molecular dynamics simulation of deposition of amorphous carbon films on sapphire surfaces, Q Yue and T Yokoya and Y Muraoka, DIAMOND AND RELATED MATERIALS, 140, 110514 (2023). (DOI: 10.1016/j.diamond.2023.110514) (abstract)

Exploring the Structural, Dynamic, and Functional Properties of Metal- Organic Frameworks through Molecular Modeling, F Formalik and KH Shi and F Joodaki and XJ Wang and RQ Snurr, ADVANCED FUNCTIONAL MATERIALS (2023). (DOI: 10.1002/adfm.202308130) (abstract)

Highly Recyclable and Tough Elastic Vitrimers from a Defined Polydimethylsiloxane Network, JC Luo and X Zhao and H Ju and XJ Chen and S Zhao and Z Demchuk and BR Li and V Bocharova and JMY Carrillo and JK Keum and S Xu and AP Sokolov and JY Chen and PF Cao, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 62 (2023). (DOI: 10.1002/anie.202310989) (abstract)

Effect of sliding velocity on the nanoscale friction behaviour of articular cartilage contact interface: insights from all-atom molecular dynamics investigation, A Chatterjee and SK Sinha and DK Dubey, MOLECULAR SIMULATION (2023). (DOI: 10.1080/08927022.2023.2252101) (abstract)

Coupled ion transport in concentrated PEO-LiTFSI polymer electrolytes, O Gullbrekken and SK Schnell, NEW JOURNAL OF CHEMISTRY, 47, 20344-20357 (2023). (DOI: 10.1039/d3nj04065h) (abstract)

Tailoring the Pt/ionomer interface for enhancing the local oxygen transport in proton exchange membrane fuel cells, FM Sun and HJ Liu and Q Di and KY Xu and M Chen and HJ Wang, JOURNAL OF MATERIALS CHEMISTRY A, 11, 24026-24037 (2023). (DOI: 10.1039/d3ta03720g) (abstract)

Understanding the solvation structures of glyme-based electrolytes by machine learning molecular dynamics, F Wang and J Cheng, CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 42, 100061 (2023). (DOI: 10.1016/j.cjsc.2023.100061) (abstract)

Autonomous underwater adhesion driven by water-induced interfacial rearrangement, L Yao and CJ Lin and XZ Duan and XQ Ming and ZX Chen and H Zhu and SP Zhu and Q Zhang, NATURE COMMUNICATIONS, 14, 6563 (2023). (DOI: 10.1038/s41467-023-42209-2) (abstract)

Tailoring negative pressure by crystal defects: Microcrack induced hydride formation in Al alloys, A Tehranchi and P Chakraborty and ML Freixes and EJ Mceniry and B Gault and T Hickel and J Neugebauer, PHYSICAL REVIEW MATERIALS, 7, 105401 (2023). (DOI: 10.1103/PhysRevMaterials.7.105401) (abstract)

Polymorphic structure of ⟨a⟩-type screw dislocation cores in α-Ti, D Jany and E Rothchild and DC Chrzan, PHYSICAL REVIEW MATERIALS, 7, 103603 (2023). (DOI: 10.1103/PhysRevMaterials.7.103603) (abstract)

Turing pattern and chemical medium-range order of metallic glasses, SL Liu and XY Luo and JS Cao and ZY Liu and BB Xu and YH Sun and WH Wang, MATERIALS TODAY PHYSICS, 38, 101254 (2023). (DOI: 10.1016/j.mtphys.2023.101254) (abstract)

Controllable ion transport in bilayer graphene with charged nanopores, YB Xin and Q Gao and JS Huang and J Gao and XL Geng and HL Shi and M Wang and ZS Xiao and PK Chu and AP Huang, MATERIALS TODAY CHEMISTRY, 34, 101767 (2023). (DOI: 10.1016/j.mtchem.2023.101767) (abstract)

Micro Defects Evolution of Nickel-Based Single Crystal Superalloys during Shear Deformation: A Molecular Dynamics Study, P Zhang and M Chen and Q Zhu and LF Zhang and GH Fan and HY Qin and Q Tian, ACTA METALLURGICA SINICA-ENGLISH LETTERS (2023). (DOI: 10.1007/s40195-023-01610-y) (abstract)

Creep-fatigue behavior of nickel-based single crystal superalloy with different orientations: Experimental characterization and multi-scale simulation, Q Yin and JD Wang and ZX Wen and QY Shi and YD Lian and ZF Yue, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 886, 145667 (2023). (DOI: 10.1016/j.msea.2023.145667) (abstract)

Thermodynamic anomalies, polyamorphism and all that, D Fijan and M Wilson, PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 381, 20220336 (2023). (DOI: 10.1098/rsta.2022.0336) (abstract)

Clustering of fluoride and phosphate ions in bioactive glass from computer simulation, JK Christie, PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 381, 20220345 (2023). (DOI: 10.1098/rsta.2022.0345) (abstract)

Solution-processable polytriazoles from spirocyclic monomers for membrane-based hydrocarbon separations, NC Bruno and R Mathias and YJ Lee and GH Zhu and YH Ahn and ND Rangnekar and JR Johnson and S Hoy and I Bechis and A Tarzia and KE Jelfs and BA McCool and R Lively and MG Finn, NATURE MATERIALS (2023). (DOI: 10.1038/s41563-023-01682-2) (abstract)

High-Throughput Aqueous Electrolyte Structure Prediction Using IonSolvR and Equivariant Graph Neural Network Potentials, S Baker and J Pagotto and TT Duignan and AJ Page, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 9508-9515 (2023). (DOI: 10.1021/acs.jpclett.3c01783) (abstract)

Understanding the Anomalous Diffusion of Water in Aqueous Electrolytes Using Machine Learned Potentials, NVS Avula and ML Klein and S Balasubramanian, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 9500-9507 (2023). (DOI: 10.1021/acs.jpclett.3c02112) (abstract)

Exploiting grain boundary diffusion to minimize dendrite formation in lithium metal-solid state batteries, JS Yoon and H Sulaimon and DJ Siegel, JOURNAL OF MATERIALS CHEMISTRY A, 11, 23288-23299 (2023). (DOI: 10.1039/d3ta03814a) (abstract)

Molecular Dynamics Simulations on Nanoscale Water Pump Driven by Asymmetric Mechanical Loads, S Qian and LF Qiu and YL Zhu and YF Ni and Q Tong, ACS APPLIED NANO MATERIALS, 6, 19414-19422 (2023). (DOI: 10.1021/acsanm.3c03832) (abstract)

Uncovering the Properties of Dicationic Ionic Liquid Nanodroplets through Ab Initio Molecular Dynamics Simulations, ZO Memar and M Moosavi, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 9111-9131 (2023). (DOI: 10.1021/acs.jpcb.3c03585) (abstract)

Phase transition in bilayer MoS2 under tensile loading: a molecular dynamics study, M Rahman and HJ Zhao, NANOTECHNOLOGY, 34, 425703 (2023). (DOI: 10.1088/1361-6528/ace97c) (abstract)

Mechanical, Morphological, and Charge Transport Properties of NDI Polymers with Variable Built-in Π-Conjugation Lengths Probed by Simulation and Experiment, D Zhao and D Kim and S Ghosh and G Wang and W Huang and ZL Zhu and TJ Marks and I Zozoulenko and A Facchetti, ADVANCED FUNCTIONAL MATERIALS (2023). (DOI: 10.1002/adfm.202310071) (abstract)

The role of carbon monoxide in the catalytic synthesis of endohedral carbyne, K Mehmonov and A Ergasheva and M Yusupov and U Khalilov, JOURNAL OF APPLIED PHYSICS, 134, 144303 (2023). (DOI: 10.1063/5.0160892) (abstract)

Effects of porosity and cyclic deformation on phase transformation of porous nanocrystalline NiTi shape memory alloy: An atomistic simulation, BF Liu and YY Wang and WP Wu, JOURNAL OF APPLIED PHYSICS, 134, 143102 (2023). (DOI: 10.1063/5.0167305) (abstract)

Grand-canonical molecular dynamics simulations powered by a hybrid 4D nonequilibrium MD/MC method: Implementation in LAMMPS and applications to electrolyte solutions, J Kim and L Belloni and B Rotenberg, JOURNAL OF CHEMICAL PHYSICS, 159, 144802 (2023). (DOI: 10.1063/5.0168878) (abstract)

In situ observation of morphological change of Pd-based bimetallic nanoparticles synthesized by co-sputtering, N Nakamura and K Matsuura and A Ishii, JOURNAL OF APPLIED PHYSICS, 134, 145301 (2023). (DOI: 10.1063/5.0149492) (abstract)

Molecular dynamic simulation of light alkanes flash evaporation, V Ahmadi and AH Fahim and SJ Neek and H Ghassemi, THERMAL SCIENCE AND ENGINEERING PROGRESS, 46, 102211 (2023). (DOI: 10.1016/j.tsep.2023.102211) (abstract)

Atomistic origin of kinetics in hydrated aluminosilicate gels upon precipitation, C Zhao and JH Yu and XY Chen and QY Wu and W Zhou and M Bauchy, JOURNAL OF CHEMICAL PHYSICS, 159, 144501 (2023). (DOI: 10.1063/5.0165937) (abstract)

Thermal transport across TiO2-H2O interface involving water dissociation: Ab initio-assisted deep potential molecular dynamics, ZQ Li and J Wang and C Yang and LH Liu and JY Yang, JOURNAL OF CHEMICAL PHYSICS, 159, 144701 (2023). (DOI: 10.1063/5.0167238) (abstract)

Molecular insights of condensate trapping mechanism in shale oil reservoirs and its implications on lean gas enhanced oil recovery, SH Wang and HW Zhang and BK Jin and R Qiao and XH Wen, CHEMICAL ENGINEERING JOURNAL, 476, 146366 (2023). (DOI: 10.1016/j.cej.2023.146366) (abstract)

Reversible and irreversible photon-absorption in amorphous SiO2 revealed by deep potential, YN Qi and XG Guo and M Li and CK Wang and Q Mu and P Zhou, JOURNAL OF NON-CRYSTALLINE SOLIDS, 622, 122682 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122682) (abstract)

Ductile behavior of a penta-boron nitride nanosheet triggered by structure transition for enhancing hydrogels, JL Liu and N Hu and CL Chow and D Lau, MATERIALS & DESIGN, 235, 112394 (2023). (DOI: 10.1016/j.matdes.2023.112394) (abstract)

Atomistic simulations of compressive response and deformation mechanisms of body-centered-cubic AlCrFeCoNi high-entropy alloys, XP Liu and RL Xing and H Zhai and P Lu and GF Wang and CZ Cheng, PHYSICA B-CONDENSED MATTER, 671, 415414 (2023). (DOI: 10.1016/j.physb.2023.415414) (abstract)

Imaging of atomic stress at grain boundaries based on machine learning, QK Zhao and Q Zhu and ZH Zhang and XY Li and QS Huang and W Yang and JW Wang and HJ Gao and HF Zhou, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 181, 105455 (2023). (DOI: 10.1016/j.jmps.2023.105455) (abstract)

Tribological behaviors of amorphous carbon under water lubrication through a bottom-up coarse-grained method, H Chen and LC Bai, TRIBOLOGY INTERNATIONAL, 189, 109022 (2023). (DOI: 10.1016/j.triboint.2023.109022) (abstract)

Scalable simulation of coupled adsorption and transport of methane in confined complex porous media with density preconditioning, N Rustamov and LF Liu and SA Aryana, GAS SCIENCE AND ENGINEERING, 119, 205131 (2023). (DOI: 10.1016/j.jgsce.2023.205131) (abstract)

Spinodal decomposition and radiation damage of a FeCuMnNi high-entropy alloy, QW Guo and JZ Tian and XT Xu and H Hou and PK Liaw and YH Zhao, NUCLEAR MATERIALS AND ENERGY, 37, 101534 (2023). (DOI: 10.1016/j.nme.2023.101534) (abstract)

On the strain rate sensitivity of mechanical properties of nanoporous gold: Temperature effect, JJ Li and J Li and YH Chen and LH Dai and LT Chen, MATERIALS TODAY COMMUNICATIONS, 37, 107321 (2023). (DOI: 10.1016/j.mtcomm.2023.107321) (abstract)

Microscopic properties of forces from ice solidification interface acting on silica surfaces based on molecular dynamics simulations, S Uchida and K Fujiwara and M Shibahara, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 28241-28251 (2023). (DOI: 10.1039/d3cp02511j) (abstract)

Ideal plasticity and shape memory of nanolamellar high-entropy alloys, S Chen and P Liu and QX Pei and ZG Yu and ZH Aitken and WH Li and ZX Wu and R Banerjee and DJ Srolovitz and PK Liaw and YW Zhang, SCIENCE ADVANCES, 9, eadi5817 (2023). (DOI: 10.1126/sciadv.adi5817) (abstract)

Atomic-Level Insights into Hollow Silica-Based Materials for Drug Delivery: Effects of Wettability and Porosity, HX Song and HY Dong and WH Dong and Y Luo, ACS BIOMATERIALS SCIENCE & ENGINEERING, 9, 6156-6164 (2023). (DOI: 10.1021/acsbiomaterials.3c01063) (abstract)

Coalescence Initiation in Liquid-Liquid Systems: A Stochastic Model, L Hilaire and B Siboulet and S Charton and JF Dufrêche, LANGMUIR, 39, 14853-14858 (2023). (DOI: 10.1021/acs.langmuir.3c01403) (abstract)

All-Atom Molecular Dynamics Simulations of Poly(ethylene glycol) Networks in Water for Evaluating Negative Energetic Elasticity, K Hagita and S Nagahara and T Murashima and T Sakai and N Sakumichi, MACROMOLECULES, 56, 8095-8105 (2023). (DOI: 10.1021/acs.macromol.3c01121) (abstract)

Molecular Dynamics for the Optimal Design of Functionalized Nanodevices to Target Folate Receptors on Tumor Cells, E Donadoni and G Frigerio and P Siani and S Motta and J Vertemara and L De Gioia and L Bonati and C Di Valentin, ACS BIOMATERIALS SCIENCE & ENGINEERING, 9, 6123-6137 (2023). (DOI: 10.1021/acsbiomaterials.3c00942) (abstract)

Probing the mechanical and deformation behaviour of CNT-reinforced AlCoCrFeNi high-entropy alloy - a molecular dynamics approach, S Barman and S Dey, MOLECULAR SIMULATION, 49, 1726-1741 (2023). (DOI: 10.1080/08927022.2023.2268184) (abstract)

Machine-learned potentials for eucryptite: A systematic comparison, JR Hill and W Mannstadt, JOURNAL OF MATERIALS RESEARCH (2023). (DOI: 10.1557/s43578-023-01183-7) (abstract)

A molecular dynamics investigation on CO2-H2O-CH4 surface tension and CO2-CH4-H2O-graphite sheet contact angles, W Yong and ZJ Wei and YY Liu and DQ Wang and YZ Cui, FRONTIERS IN ENERGY RESEARCH, 11, 1271359 (2023). (DOI: 10.3389/fenrg.2023.1271359) (abstract)

The effects of composition and microstructure on compressive strength of Ag-Au nanoparticles, T Fedyaeva and S Mathesan and A Bisht and Z Liang and D Mordehai and E Rabkin, ACTA MATERIALIA, 261, 119417 (2023). (DOI: 10.1016/j.actamat.2023.119417) (abstract)

Neural Network Water Model Based on the MB-Pol Many-Body Potential, MC Muniz and R Car and AZ Panagiotopoulos, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 9165-9171 (2023). (DOI: 10.1021/acs.jpcb.3c04629) (abstract)

Evaluation of Hydrogen-Deuterium Exchange during Transient Vapor Binding of MeOD with Model Peptide Systems Angiotensin II and Bradykinin, HM Schramm and T Tamadate and CJ Hogan and BH Clowers, JOURNAL OF PHYSICAL CHEMISTRY A (2023). (DOI: 10.1021/acs.jpca.3c04608) (abstract)

Thermal stability and thermal decomposition mechanism of octamethyltrisiloxane (MDM): Combined experiment, ReaxFF-MD and DFT study, W Yu and C Liu and LX Tan and QB Li and LY Xin and SK Wang, ENERGY, 284, 129289 (2023). (DOI: 10.1016/j.energy.2023.129289) (abstract)

Investigation of deformation mechanism of SiC-CuNi composite thin film material nanochannels by molecular dynamics simulation, Y Gao and Q Xie and TH Gao and WS Yang and LX Li and YT Liu and Q Chen and Z Tian and YC Liang and QQ Xiao, RESULTS IN PHYSICS, 54, 107071 (2023). (DOI: 10.1016/j.rinp.2023.107071) (abstract)

Investigating the mechanical performance of graphene reinforced polymer nanocomposites via atomistic and continuum simulation approaches, M Barakat and H Reda and A Chazirakis and V Harmandaris, POLYMER, 286, 126379 (2023). (DOI: 10.1016/j.polymer.2023.126379) (abstract)

Impact Velocity and Temperature Effects on the Shock Wave Propagation and Spallation of Hydroxyl-Terminated Polybutadiene: A Molecular Dynamics Study, YH Liu and JL He and WK Xian and Y Li, ACS APPLIED POLYMER MATERIALS, 5, 8937-8948 (2023). (DOI: 10.1021/acsapm.3c01325) (abstract)

Seebeck Coefficient of Liquid Water from Equilibrium Molecular Dynamics, E Drigo and S Baroni, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 8855-8860 (2023). (DOI: 10.1021/acs.jctc.3c00760) (abstract)

Investigating the Chemical Stability of Electrospray Plumes During Particle Collisions, R Bendimerad and AM Tahsin and A Yonas and C Colucci and EM Petro, JOURNAL OF PROPULSION AND POWER (2023). (DOI: 10.2514/1.B39118) (abstract)

Molecular dynamics study of fluorosulfonyl ionic liquids as electrolyte for electrical double layer capacitors, SQ Wang and Z Li and GM Yang and JY Lin and Q Xu, RSC ADVANCES, 13, 29886-29893 (2023). (DOI: 10.1039/d3ra04798a) (abstract)

Molecular dynamics study of bubble nucleation on trigonometric nanostructured surfaces, ZY Wang and Z Cui and W Shao and Q Cao, NUMERICAL HEAT TRANSFER PART A-APPLICATIONS (2023). (DOI: 10.1080/10407782.2023.2270148) (abstract)

Structural and magnetic properties of amorphous CoxZr100-x films, P Rani and V Kurichenko and E Guerbuez and B Sanyal and G Andersson, PHYSICAL REVIEW B, 108, 134412 (2023). (DOI: 10.1103/PhysRevB.108.134412) (abstract)

Tuning structural and thermal conductivity of carbon nanotubes under strain effects, AT Zahra and A Shahzad and A Loya and M Kashif and MG He, CHINESE JOURNAL OF PHYSICS, 86, 24-38 (2023). (DOI: 10.1016/j.cjph.2023.08.014) (abstract)

An investigation of the density of nano-confined subcritical/supercritical water, BW Zhang and X Zhao and J Zhang and JY Wang and H Jin, ENERGY, 284, 129185 (2023). (DOI: 10.1016/j.energy.2023.129185) (abstract)

Microstructure of ionic liquids mixed with water on the charged graphene surface: A coarse-grained molecular dynamics simulation study, FH Song and FK Wang and JM Ma and JY Xue and J Fan, JOURNAL OF MOLECULAR LIQUIDS, 391, 123253 (2023). (DOI: 10.1016/j.molliq.2023.123253) (abstract)

Sodium-ion electrolytes based on poly-ethylene oxide oligomers in dual- carbon cells: Anion size drives the charging behavior, RA Mendes and LG Dias and JLF Da Silva and LJA Siqueira, NANO ENERGY, 118, 108957 (2023). (DOI: 10.1016/j.nanoen.2023.108957) (abstract)

Effect of specimen size and crystallographic orientation on the nano/ microscale mechanical properties and deformation behavior of CrCoNi medium-entropy alloy, SH Yan and Y Nie and A Paradowska, MATERIALS & DESIGN, 235, 112387 (2023). (DOI: 10.1016/j.matdes.2023.112387) (abstract)

Class-based separations of mixed solid-liquid systems with condensable solvent washing and extraction: The dilemma of pizza box recycling, H Lee and C Stetson and CJ Orme and MW Kuns and JA Lacey and L Vega- Montoto and SW Snyder and JR Wilbanks and JL Bowen and AD Wilson, JOURNAL OF CLEANER PRODUCTION, 426, 139080 (2023). (DOI: 10.1016/j.jclepro.2023.139080) (abstract)

Hydrogen-enhanced homogeneous dislocation nucleation of nanoindentation in nickel, Y Chen and Y Zhang and DK Chen, MATERIALS TODAY COMMUNICATIONS, 37, 107289 (2023). (DOI: 10.1016/j.mtcomm.2023.107289) (abstract)

Unraveling the Molecular Dynamics of Glucose Oxidase Desorption Induced by Argon Cluster Collision, S Bertolini and A Delcorte, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 9074-9081 (2023). (DOI: 10.1021/acs.jpcb.3c04857) (abstract)

Investigation on wear-resistance of nanocrystalline Pt-Au by molecular dynamics simulations, T Pradhan and S Pal and C Deng, TRIBOLOGY INTERNATIONAL, 189, 108966 (2023). (DOI: 10.1016/j.triboint.2023.108966) (abstract)

Molecular Dynamics Simulation for Nanoindentation on Nano-Laminated Dual-Phase CoCrFeMnNi High-Entropy Alloy, PW Liu and HT Li and SW Song and XH Peng, JOM (2023). (DOI: 10.1007/s11837-023-06163-0) (abstract)

Coalescence of Al0.3CoCrFeNi polycrystalline high-entropy alloy in hot-pressed sintering: a molecular dynamics and phase-field study, QW Guo and H Hou and KL Wang and MX Li and PK Liaw and YH Zhao, NPJ COMPUTATIONAL MATERIALS, 9, 185 (2023). (DOI: 10.1038/s41524-023-01139-9) (abstract)

Molecular Simulations of MXene Nanosheet-Based Membranes for Syngas Separation, S Massoumilari and M Doganci and T Baysal and S Velioglu, ACS APPLIED NANO MATERIALS (2023). (DOI: 10.1021/acsanm.3c03526) (abstract)

Evolution of fullerenes in circumstellar envelopes by carbon condensation: insights from reactive molecular dynamics simulations, ZS Meng and Z Wang, MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY, 526, 3335-3341 (2023). (DOI: 10.1093/mnras/stad2754) (abstract)

Dehydration induced selective ion trapping by topology constrained atomically thin graphene-crown membranes, P Sahu and SM Ali, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 8, 1540-1558 (2023). (DOI: 10.1039/d3me00118k) (abstract)

Spontaneously Generated Stress Waves inside Nanoparticles during Rapid Heating in Molecular Dynamics Simulation, ZX Song and W Luo and J Huang and JM Yu and M Li and YY Zhu, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 20477-20483 (2023). (DOI: 10.1021/acs.jpcc.3c03950) (abstract)

Disordering complexion transition of grain boundaries in bcc metals: Insights from atomistic simulations, S Starikov and A Abbass and R Drautz and M Mrovec, ACTA MATERIALIA, 261, 119399 (2023). (DOI: 10.1016/j.actamat.2023.119399) (abstract)

Anti-fatigue nanomechanics in the pre-cracked graphene-copper artificial nacre under cyclic tension, XY Liu and YF Xu and JC Shi and YB Zhu and S Zhang and HA Wu, CARBON, 215, 118505 (2023). (DOI: 10.1016/j.carbon.2023.118505) (abstract)

Deformation, damage, and reaction characteristics during the collision between Ni and Al nanoparticles, KX Zhu and YF Xie and JL Shao and PW Chen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 27654-27667 (2023). (DOI: 10.1039/d3cp02927a) (abstract)

Pillaring Behavior of Organic Molecules on MXene: Insights from Molecular Dynamics Simulations, XC Qiu and L Dai and HB Li and KG Qu and R Li, LANGMUIR (2023). (DOI: 10.1021/acs.langmuir.3c01682) (abstract)

Study on the Sliding Tribological Behavior of Oleic Acid-Modified MoS2 under Boundary Lubrication, LM Guo and L Pan and Z Li, LANGMUIR, 39, 14562-14572 (2023). (DOI: 10.1021/acs.langmuir.3c01791) (abstract)

Surface tension of metallic glass forming liquid nanoparticles, YY Zhu and H Wang and LK Wu and M Li, APPLIED PHYSICS LETTERS, 123, 151602 (2023). (DOI: 10.1063/5.0165219) (abstract)

Speciation of La3+-Cl- Complexes in Hydrothermal Fluids from Deep Potential Molecular Dynamics, W Zhang and L Zhou and TG Yan and MH Chen, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 8926-8937 (2023). (DOI: 10.1021/acs.jpcb.3c05428) (abstract)

Investigation of the Multimechanism Laser Cleaning Dynamics for Rough Fused Silica Surfaces with Organic Contaminants: A Computational Simulation and Atomic Analysis, TT Wang and QS Bai and YH Li and WM Guo and HF Wang and YH Dou and XJ Liu, LANGMUIR, 39, 15095-15106 (2023). (DOI: 10.1021/acs.langmuir.3c02149) (abstract)

Deformation response of highly stretchable and ductile graphene kirigami under uniaxial and biaxial tension, P Shi and Y Chen and Y Wei and J Feng and T Guo and YM Tu and P Sareh, PHYSICAL REVIEW B, 108, 134105 (2023). (DOI: 10.1103/PhysRevB.108.134105) (abstract)

Layer dependency of in-plane thermal conductivity in graphene/hBN van der Waals heterostructures: a molecular dynamics study, ZH Chen and KF Wang and Z Hao and KL Ren and LQ Yin and AY Guo and JH Zhang and XZ Lu, EUROPEAN PHYSICAL JOURNAL PLUS, 138, 899 (2023). (DOI: 10.1140/epjp/s13360-023-04522-z) (abstract)

Structural transition of single-walled carbon nanotube (6,6) bundles under lateral shocks, YM Li and B Zhang, DIAMOND AND RELATED MATERIALS, 140, 110476 (2023). (DOI: 10.1016/j.diamond.2023.110476) (abstract)

Machine learning predicts the glass transition of two-dimensional colloids besides medium-range crystalline order, EC Kim and DJ Chun and CB Park and BJ Sung, PHYSICAL REVIEW E, 108, 044602 (2023). (DOI: 10.1103/PhysRevE.108.044602) (abstract)

Active Brownian particles in external force fields: Field-theoretical models, generalized barometric law, and programmable density patterns, J Bickmann and S Bröker and M te Vrugt and R Wittkowski, PHYSICAL REVIEW E, 108, 044601 (2023). (DOI: 10.1103/PhysRevE.108.044601) (abstract)

Concretized structural evolution supported assembly-controlled film- forming kinetics in slot-die coated organic photovoltaics, H Zhang and CY Tian and ZQ Zhang and ML Xie and JQ Zhang and LY Zhu and ZX Wei, NATURE COMMUNICATIONS, 14, 6312 (2023). (DOI: 10.1038/s41467-023-42018-7) (abstract)

Desorption properties of the R600, R134a and their mixtures in several MOF structures: A molecular dynamics study, W Liu and N Wang and J Chen and AJ Shen and F Liang, HELIYON, 9, e20774 (2023). (DOI: 10.1016/j.heliyon.2023.e20774) (abstract)

Mechanistic Insights into Water Autoionization through Metadynamics Simulation Enhanced by Machine Learning, L Liu and YQ Tian and XY Yang and CE Liu, PHYSICAL REVIEW LETTERS, 131, 158001 (2023). (DOI: 10.1103/PhysRevLett.131.158001) (abstract)

Effect of loading rate on the dislocation emission from crack-tip under hydrogen environment, K Zhao and F Zhao and Q Lin and XD Li and JP Xiao and YJ Gu and QF Chen, MATERIALS TODAY COMMUNICATIONS, 37, 107269 (2023). (DOI: 10.1016/j.mtcomm.2023.107269) (abstract)

An atomistic study on grain-size and temperature effects on mechanical properties of polycrystal CoCrFeNi high-entropy alloys, L Xie and GD Wu and Q Peng and JP Liu and DY Li and WR Wang, MATERIALS TODAY COMMUNICATIONS, 37, 107264 (2023). (DOI: 10.1016/j.mtcomm.2023.107264) (abstract)

Novel green chemical mechanical polishing for an aluminum alloy and mechanisms interpreted by molecular dynamics simulations and measurements, YB Li and ZY Zhang and XQ Deng and HX Zhou and Y Gu and CJ Shi and SH Liu and W Wang and W Zhang, SURFACES AND INTERFACES, 42, 103493 (2023). (DOI: 10.1016/j.surfin.2023.103493) (abstract)

Evaluation of mechanical properties of triple-junction-free polycrystalline graphene, J Heo and J Han, NANOTECHNOLOGY, 34, 415704 (2023). (DOI: 10.1088/1361-6528/ace44e) (abstract)

Exploring NaCl-PuCl3 molten salts with machine learning interatomic potentials and graph theory, MT Nguyen and VA Glezakou and R Rousseau and PD Paviet, APPLIED MATERIALS TODAY, 35, 101951 (2023). (DOI: 10.1016/j.apmt.2023.101951) (abstract)

Molecular dynamics simulations of the dielectric constants of salt-free and salt-doped polar solvents, CJ Shock and MJ Stevens and AL Frischknecht and I Nakamura, JOURNAL OF CHEMICAL PHYSICS, 159, 134507 (2023). (DOI: 10.1063/5.0165481) (abstract)

Hydrogen passivation accelerated conversion of cotton to graphene, JJ He and XD Li, SUSTAINABLE MATERIALS AND TECHNOLOGIES, 38, e00736 (2023). (DOI: 10.1016/j.susmat.2023.e00736) (abstract)

Effects of loading rates on interfacial adhesion between aggregates and asphalt binders, SL Wang and F Du and S Alghamdi and JH Feng and FL Chen and ZX Wang and CH Wu and HX Xiong and K Liu and YY Zheng and D Huston and M Dewoolkar and T Tan, CONSTRUCTION AND BUILDING MATERIALS, 408, 133454 (2023). (DOI: 10.1016/j.conbuildmat.2023.133454) (abstract)

In search of a precursor for crystal nucleation of hard and charged colloids, M de Jager and F Smallenburg and L Filion, JOURNAL OF CHEMICAL PHYSICS, 159, 134902 (2023). (DOI: 10.1063/5.0161356) (abstract)

Ultra-high temperature Soret effect in a silicate melt: SiO2 migration to cold side, Y Nishida and M Shimizu and T Okuno and J Matsuoka and Y Shimotsuma and K Miura, JOURNAL OF CHEMICAL PHYSICS, 159, 134504 (2023). (DOI: 10.1063/5.0167239) (abstract)

A Physical Model of Nanotwin Unit and Orientation Organization for Designing Mechanical Performance: Cases of InSb, GaAs, ZnS, ZT Lu and XG Huang and XL Zhang and PC Zhai and WA III Goddard and GD Li, ADVANCED FUNCTIONAL MATERIALS (2023). (DOI: 10.1002/adfm.202309174) (abstract)

Virtual Volumetric Additive Manufacturing (VirtualVAM), TH Weisgraber and MP de Beer and SJ Huang and JJ Karnes and CC Cook and M Shusteff, ADVANCED MATERIALS TECHNOLOGIES, 8 (2023). (DOI: 10.1002/admt.202301054) (abstract)

Descriptor for slip-induced crack blunting in refractory ceramics, DG Sangiovanni and A Kraych and M Mrovec and J Salamania and M Oden and F Tasnadi and IA Abrikosov, PHYSICAL REVIEW MATERIALS, 7, 103601 (2023). (DOI: 10.1103/PhysRevMaterials.7.103601) (abstract)

Precipitation size and strain rate dependence of dislocation-amorphous nanopillar interaction mechanism in magnesium, MR An and MJ Su and RN Li and T Ye and Q Deng and HY Song and C Wang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 27, 63-74 (2023). (DOI: 10.1016/j.jmrt.2023.09.208) (abstract)

Multiscale design and application of low adhesion strength DLC release layer, QY Liao and B Wang and F Ding and D Li and WY Liu and L Wang and YJ Yang and Y Chen, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 26, 9518-9531 (2023). (DOI: 10.1016/j.jmrt.2023.09.247) (abstract)

Craze Extension Ratio of Semiflexible Polymer Glasses, K Nan and RS Hoy, MACROMOLECULES, 56, 8369-8375 (2023). (DOI: 10.1021/acs.macromol.3c01608) (abstract)

Crystal nucleation in a vapor deposited Lennard-Jones mixture, F Leoni and H Tanaka and J Russo, JOURNAL OF MOLECULAR LIQUIDS, 391, 123178 (2023). (DOI: 10.1016/j.molliq.2023.123178) (abstract)

X-ray and molecular dynamics study of the temperature-dependent structure of FLiNaK, JC Guo and YF Zhang and K Ludwig and HX Yan and A Levy and A Wadehra and MC Gao and C Benmore and M Rose and N Condon and A Powell and Y Zhong and U Pal, NUCLEAR MATERIALS AND ENERGY, 37, 101530 (2023). (DOI: 10.1016/j.nme.2023.101530) (abstract)

Local surface dynamics in the adsorbed film of pentane isomers on graphite, QK Loi and DJ Searles, CHEMICAL ENGINEERING SCIENCE, 282, 119359 (2023). (DOI: 10.1016/j.ces.2023.119359) (abstract)

Molecular simulations of premelted films between C-S-H and ice: Implication for cryo-suction in cement-based materials, XP Zhu and L Brochard and ZW Jiang and M Vandamme, CEMENT AND CONCRETE RESEARCH, 174, 107341 (2023). (DOI: 10.1016/j.cemconres.2023.107341) (abstract)

Determining the influence of temperature and pressure on the structural stability in a polyurea elastomer, T Eastmond and J Hu and V Alizadeh and R Hrubiak and J Oswald and K Kim and A Amirkhizi and P Peralta, POLYMER, 286, 126372 (2023). (DOI: 10.1016/j.polymer.2023.126372) (abstract)

Self-Assembling of Nonadditive Mixtures Containing Patchy Particles with Tunable Interactions, IQ Matos and FA Escobedo, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 8982-8992 (2023). (DOI: 10.1021/acs.jpcb.3c05302) (abstract)

Asymmetric Domain Nucleation from Dislocation Core in Barium Titanate: Molecular Dynamics Simulation Using Machine-Learning Potential through Active Learning, G Deguchi and R Kobayashi and H Azuma and S Ogata and M Uranagase and S Spreafico, PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS (2023). (DOI: 10.1002/pssr.202300292) (abstract)

Effect of twin boundary spacing on the mechanical properties of nano- columnar crystalline Cu-Ni alloy, XF Lu and X Yang and W Zhang and X Guo and JQ Ren and HT Xue and JC Li and FL Tang, MOLECULAR SIMULATION, 49, 1717-1725 (2023). (DOI: 10.1080/08927022.2023.2264941) (abstract)

Breakthrough Pressure Model of Shale Gas in Water-Saturated Nanopore- Throat Systems: Insights from Molecular Simulations, YX Cheng and XC Lu and Q Li and XD Liu and M Fan, TRANSPORT IN POROUS MEDIA (2023). (DOI: 10.1007/s11242-023-02030-3) (abstract)

Tuning conducting phases in C3N/C2N heterostructures: applications in thermoelectrics, MA Bazrafshan and F Khoeini and C Stampfl, JOURNAL OF MATERIALS CHEMISTRY C, 11, 14404-14412 (2023). (DOI: 10.1039/d3tc02518g) (abstract)

Reversible and high-contrast thermal conductivity switching in a flexible covalent organic framework possessing negative Poisson's ratio, S Thakur and A Giri, MATERIALS HORIZONS, 10 (2023). (DOI: 10.1039/d3mh01417g) (abstract)

Humidity-Responsive Polymorphism in CALF-20: A Resilient MOF Physisorbent for CO2 Capture, ZHY Chen and CH Ho and XL Wang and SM Vornholt and TM Rayder and T Islamoglu and OK Farha and F Paesani and KW Chapman, ACS MATERIALS LETTERS, 5, 2942-2947 (2023). (DOI: 10.1021/acsmaterialslett.3c00930) (abstract)

Study on Cu6Sn5 morphology and grain orientation transition at the interface of (111) nt-Cu and liquid Sn, ZC Sa and S Wang and JY Feng and JY Wen and XD Liu and YH Tian, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 26, 9112-9126 (2023). (DOI: 10.1016/j.jmrt.2023.09.189) (abstract)

Elucidating the Competitive Adsorption of H2O and CO2 in CALF-20: New Insights for Enhanced Carbon Capture Metal-Organic Frameworks, CH Ho and F Paesani, ACS APPLIED MATERIALS & INTERFACES, 15, 48287-48295 (2023). (DOI: 10.1021/acsami.3c11092) (abstract)

Tunable strain and bandgap in subcritical-sized MoS2 nanobubbles, M Gastaldo and J Varillas and A Rodríguez and M Velicky and O Frank and M Kalbác, NPJ 2D MATERIALS AND APPLICATIONS, 7, 71 (2023). (DOI: 10.1038/s41699-023-00432-x) (abstract)

Structural, spectral, and dynamical behaviors of biodegradable choline- based ionic liquids (CBILs) confined inside neutral and charged mxene nanopores for supercapacitor applications, A Nikpour and M Moosavi and M Torkzadeh, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 674, 131968 (2023). (DOI: 10.1016/j.colsurfa.2023.131968) (abstract)

kMCpy: A python package to simulate transport properties in solids with kinetic Monte Carlo, ZY Deng and TP Mishra and WH Xie and DA Saeed and GS Gautam and P Canepa, COMPUTATIONAL MATERIALS SCIENCE, 229, 112394 (2023). (DOI: 10.1016/j.commatsci.2023.112394) (abstract)

Molecular dynamic simulations of deformation behaviour of blended polyethylene, JF Shi and J Zhou and L Liu and WX Liu and CQ Miao, MOLECULAR SIMULATION, 49, 1698-1708 (2023). (DOI: 10.1080/08927022.2023.2260496) (abstract)

Laser-Induced MXene-Functionalized Graphene Nanoarchitectonics-Based Microsupercapacitor for Health Monitoring Application, S Deshmukh and K Ghosh and M Pykal and M Otyepka and M Pumera, ACS NANO, 17, 20537-20550 (2023). (DOI: 10.1021/acsnano.3c07319) (abstract)

Accurate energy barriers for catalytic reaction pathways: an automatic training protocol for machine learning force fields, LL Schaaf and E Fako and S De and A Schaefer and G Csanyi, NPJ COMPUTATIONAL MATERIALS, 9, 180 (2023). (DOI: 10.1038/s41524-023-01124-2) (abstract)

Atomistic Insight into the Interfacial Structuring of ZIF-67 MOF/Polymer Composites and Their Propylene-Propane Adsorption Properties, EB Dogan and G Maurin and MG Ahunbay, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 20491-20502 (2023). (DOI: 10.1021/acs.jpcc.3c04377) (abstract)

Functional Group-Dependent Proton Conductivity of Phosphoric Acid-Doped Ion-Pair Coordinated Polymer Electrolytes: A Molecular Dynamics Study, H Lee and WA III Goddard and J Cha and WJ Choi and SH Noh and H Shin and H Kim, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 8993-8999 (2023). (DOI: 10.1021/acs.jpcb.3c05690) (abstract)

OpenMSCG: A Software Tool for Bottom-Up Coarse-Graining, YX Peng and AJ Pak and AEP Durumeric and PG Sahrmann and S Mani and J Jin and TD Loose and J Beiter and GA Voth, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 8537-8550 (2023). (DOI: 10.1021/acs.jpcb.3c04473) (abstract)

Molecular dynamics simulations of droplet coalescence and impact dynamics on the modified surfaces: A review, T Li, COMPUTATIONAL MATERIALS SCIENCE, 230, 112547 (2023). (DOI: 10.1016/j.commatsci.2023.112547) (abstract)

Investigation of chemical short range order strengthening in a model Fe-12Ni-18Cr (at. %) stainless steel alloy: A modeling and experimental study, KV Chu and E Antillon and C Stewart and K Knipling and P Callahan and SN Wu and D Rowenhorst and DL Mcdowell, ACTA MATERIALIA, 261, 119385 (2023). (DOI: 10.1016/j.actamat.2023.119385) (abstract)

On the binary diffusion coefficients of n-alkanes in He/N 2, Y Li and YX Gui and XQ You, COMBUSTION AND FLAME, 257, 112795 (2023). (DOI: 10.1016/j.combustflame.2023.112795) (abstract)

On the missing single collision peak in low energy heavy ion scattering, RA Wilhelm and MJ Deuzeman and S Rai and W Husinsky and PS Szabo and H Biber and R Stadlmayr and C Cupak and J Hundsbichler and C Lemell and W Moeller and A Mutzke and G Hobler and OO Versolato and F Aumayr and R Hoekstra, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 544, 165123 (2023). (DOI: 10.1016/j.nimb.2023.165123) (abstract)

Modified Kozeny-Carman equation for estimating hydraulic conductivity in nanoscale pores of clayey soils with active surfaces, Y Zhong and AN Zhou and JP Du and JD Teng and SL Shen, JOURNAL OF HYDROLOGY, 626, 130209 (2023). (DOI: 10.1016/j.jhydrol.2023.130209) (abstract)

Data-Driven Approach to Coarse-Graining Simple Liquids in Confinement, I Nadkarni and HY Wu and NR Aluru, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 7358-7370 (2023). (DOI: 10.1021/acs.jctc.3c00633) (abstract)

A new sequential multiscale model for interface failure of graphene reinforced epoxy nanocomposites based on MD and SBFEM, M Pang and YY Wang and TX Shi and YL Jing and X Zhang and YQ Zhang, COMPOSITE STRUCTURES, 325, 117588 (2023). (DOI: 10.1016/j.compstruct.2023.117588) (abstract)

Role of microscopic degrees of freedom in mechanical response of bicrystal nanopillars, A Mishra and K Dang and EM Kober and SJ Fensin and N Mathew, MATERIALS RESEARCH LETTERS, 11, 872-878 (2023). (DOI: 10.1080/21663831.2023.2252885) (abstract)

Order-Disorder Transition of Two-Dimensional Molecular Networks through a Stoichiometric Design, JY Lu and D Nieckarz and H Jiang and ZW Zhu and YY Yan and FR Zheng and W Rzysko and J Lisiecki and P Szabelski and Q Sun, ACS NANO, 17, 20194-20202 (2023). (DOI: 10.1021/acsnano.3c05945) (abstract)

Improving stability and transferability of machine learned interatomic potentials using physically informed bounding potentials, H Zhou and D Dickel and CD Barrett, JOURNAL OF MATERIALS RESEARCH (2023). (DOI: 10.1557/s43578-023-01174-8) (abstract)

Mixing Linear Polymers with Rings and Catenanes: Bulk and Interfacial Behavior, R Stano and CN Likos and SA Egorov, MACROMOLECULES (2023). (DOI: 10.1021/acs.macromol.3c01267) (abstract)

Pragmatic Coarse-Graining of Proteins: Models and Applications, L Borges-Araujo and I Patmanidis and AP Singh and LHS Santos and AK Sieradzan and S Vanni and C Czaplewski and S Pantano and W Shinoda and L Monticelli and A Liwo and SJ Marrink and PCT Souza, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 7112-7135 (2023). (DOI: 10.1021/acs.jctc.3c00733) (abstract)

Insights into nanomechanical behavior of B. mori silk fibroin-hydroxyapatite bio-nanocomposite using MD simulations: Role of varying hydroxyapatite content, M Patel and SP Singh and DK Dubey, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 147, 106125 (2023). (DOI: 10.1016/j.jmbbm.2023.106125) (abstract)

The influence of engineering strain rates on the atomic structure, crack propagation and cavitation formation in Al based metallic glass, YQ Jiang and P Peng, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 26, 8997-9008 (2023). (DOI: 10.1016/j.jmrt.2023.09.205) (abstract)

Mixed Anionic/Cationic Collectors for Pyrite Flotation: An Experimental and Theoretical Study, K Javdantabar and M Gharabaghi and H Abdollahi and A Mabudi and MO Shirmard, MINERAL PROCESSING AND EXTRACTIVE METALLURGY REVIEW (2023). (DOI: 10.1080/08827508.2023.2264459) (abstract)

Role played by phonon drag on accuracy of MD simulations of nanowires due to deficiently selected strain rates, SA Meguid and SI Kundalwal and AR Alian, INTERNATIONAL JOURNAL OF MECHANICS AND MATERIALS IN DESIGN, 19, 729-738 (2023). (DOI: 10.1007/s10999-023-09684-3) (abstract)

Nonmonotonic magnetic field dependence of magnetization of self- assembled magnetite nanoparticles, ZZ Guo and Y Hu, APPLIED PHYSICS LETTERS, 123, 142405 (2023). (DOI: 10.1063/5.0174798) (abstract)

Critical Evaluation of Five Classical Force Fields for CsPbI3: Limitations in Modeling Phase Stability and Transformations, XM Hao and JL Liu and M Deng and ZC Fan, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 20157-20168 (2023). (DOI: 10.1021/acs.jpcc.3c05175) (abstract)

Minimum Free-Energy Shapes of Ag Nanocrystals: Vacuum vs Solution, TY Yan and HZ Zhang and KA Fichthorn, ACS NANO, 17, 19288-19304 (2023). (DOI: 10.1021/acsnano.3c06395) (abstract)

Effect of geometry of crystalline dendrite on the uniaxial tension behavior of metallic glass matrix composites based on molecular dynamics simulations, JQ Xi and F Yang and X Zhang and HF Zhou, MATERIALS TODAY COMMUNICATIONS, 37, 107229 (2023). (DOI: 10.1016/j.mtcomm.2023.107229) (abstract)

Mechanistic insight on water dissociation on pristine low-index TiO2 surfaces from machine learning molecular dynamics simulations, ZZ Zeng and F Wodaczek and KY Liu and F Stein and J Hutter and J Chen and BQ Cheng, NATURE COMMUNICATIONS, 14, 6131 (2023). (DOI: 10.1038/s41467-023-41865-8) (abstract)

Molecular dynamics simulation of the coalescence of surfactant-laden droplets, S Arbabi and P Deuar and M Denys and R Bennacer and ZZ Che and PE Theodorakis, SOFT MATTER, 19, 8070-8080 (2023). (DOI: 10.1039/d3sm01046e) (abstract)

High rejection stacked single-layer graphene membranes for water treatment, M Laurenti and M Fontana and F Raffone and A Pellegrino and S Bianco and E Tresso and CF Pirri and G Cicero, 2D MATERIALS, 10, 045002 (2023). (DOI: 10.1088/2053-1583/ace45b) (abstract)

Relaxation effects in twisted bilayer molybdenum disulfide: structure, stability, and electronic properties, FM Arnold and A Ghasemifard and A Kuc and J Kunstmann and T Heine, 2D MATERIALS, 10, 045010 (2023). (DOI: 10.1088/2053-1583/aceb75) (abstract)

Energetic contributions to deformation twinning in magnesium, E Kapan and S Alkan and CC Aydiner and JK Mason, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 075002 (2023). (DOI: 10.1088/1361-651X/acec8c) (abstract)

A strategy for 2D MXenes as thermal management materials by laser shock nanoshaping, DD Branco and GJ Cheng, JOURNAL OF PHYSICS-MATERIALS, 6, 045005 (2023). (DOI: 10.1088/2515-7639/acef96) (abstract)

A molecular dynamics study of the effects of velocity and diameter on the impact behavior of zinc oxide nanoparticles, S Burlison and MF Becker and D Kovar, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 075008 (2023). (DOI: 10.1088/1361-651X/acf060) (abstract)

Twin-boundary and precipitate interaction in Mg-Al alloy: an MD study, A Moitra, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 075007 (2023). (DOI: 10.1088/1361-651X/acf2ae) (abstract)

Effects of vacancy concentration on the edge dislocation motion in copper by atomic simulations, WJ Chen and R Li and SL Yao and WJ Zhu and XF Li and JZ Fang and K Wang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 075006 (2023). (DOI: 10.1088/1361-651X/acf2af) (abstract)

Bounds on the Poisson's Ratios of Diamond-Like Structures, Y Liu and CB Zhang and H Yang and EL Gao, JOURNAL OF APPLIED MECHANICS- TRANSACTIONS OF THE ASME, 90, 101009 (2023). (DOI: 10.1115/1.4062700) (abstract)

Comparing interatomic potentials in calculating basic structural parameters and Peierls stress in tungsten-based random binary alloys, AA Mamun and SZ Xu and XG Li and YQ Su, PHYSICA SCRIPTA, 98, 105923 (2023). (DOI: 10.1088/1402-4896/acf533) (abstract)

Effects of bismuth nanoparticles on the nano-cutting properties of single-crystal iron materials: a molecular dynamics study, MG Wang and FZ Wang and HB Wang and JC Zhang and XN Zhao and H Wu, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 129, 687 (2023). (DOI: 10.1007/s00339-023-06953-y) (abstract)

Nonmonotonic dependence of adhesion between liquid aluminum and silicon surface on the temperature of the surface, ZY Liu and ZY Rui and Y Huang and X Lv and JT Zhuo and SM Ding and Y Dong, PHYSICA SCRIPTA, 98, 105934 (2023). (DOI: 10.1088/1402-4896/acf69b) (abstract)

Tensile strength of a transverse grain boundary in a single-walled carbon nanotube, YS Xie and K Shibata and T Mizoguchi, JOURNAL OF THE CERAMIC SOCIETY OF JAPAN, 131, 621-627 (2023). (DOI: 10.2109/jcersj2.23062) (abstract)

Coarse-grained molecular dynamics simulation on strain-hardening and fracture behaviors of polycarbonate: Effect of polydispersity and spatial distribution, T Leelaprachakul and A Kubo and Y Umeno, JOURNAL OF POLYMER RESEARCH, 30, 398 (2023). (DOI: 10.1007/s10965-023-03785-5) (abstract)

Simulation of Copper Nanostructure Formation on Silicon Dioxide Microsubstrate Surface, II Fairushin and AY Shemakhin, HIGH ENERGY CHEMISTRY, 57, S41-S44 (2023). (DOI: 10.1134/S001814392307010X) (abstract)

Enhanced reduction of thermal conductivity across kink dislocation textures in magnesium oxide, W Sekimoto and S Fujii and M Yoshiya, JOURNAL OF THE CERAMIC SOCIETY OF JAPAN, 131, 595-599 (2023). (DOI: 10.2109/jcersj2.23066) (abstract)

Effect of Ar pressure on the wettability of copper droplet on graphite substrate by molecular dynamics simulation, JY Nan and XB He and XH Qu and JS Wei and ZJ Zhang, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 129, 732 (2023). (DOI: 10.1007/s00339-023-07008-y) (abstract)

Coarse-grained explicit-solvent molecular dynamics simulations of semidilute unentangled polyelectrolyte solutions, JM Carrillo and YY Wang and R Kumar and BG Sumpter, EUROPEAN PHYSICAL JOURNAL E, 46, 92 (2023). (DOI: 10.1140/epje/s10189-023-00342-2) (abstract)

Global structure optimization following imaginary phonon modes accelerated by machine learning potentials in Cu, Ag, and Au, T Naruse and A Seko and I Tanaka, JOURNAL OF THE CERAMIC SOCIETY OF JAPAN, 131, 746-750 (2023). (DOI: 10.2109/jcersj2.23056) (abstract)

A guideline for searching for stable grain boundary structure by utilizing crystallographic information: A method based on non-identical termination, Y Hata and YS Xie and K Shibata and T Mizoguchi, JOURNAL OF THE CERAMIC SOCIETY OF JAPAN, 131, 738-745 (2023). (DOI: 10.2109/jcersj2.23019) (abstract)

Ability of molecular dynamics to take into account the tension/compression asymmetry in the Ni/Ni3Al systems observed in nickel base superalloys, AN Dieng and C Gerard and J Cormier and JC Grandidier, JOURNAL OF NANOPARTICLE RESEARCH, 25, 206 (2023). (DOI: 10.1007/s11051-023-05815-1) (abstract)

Simultaneously enhancing the tensile strength and ductility of high entropy alloys by nanoscale precipitates/fillers, P Liu and S Chen and QX Pei and ZH Aitken and WH Li and YW Zhang, APL MATERIALS, 11, 101113 (2023). (DOI: 10.1063/5.0168668) (abstract)

Modeling the influence of the external electric fields on water viscosity inside carbon nanotubes, M Farrokhbin and A Lohrasebi, EUROPEAN PHYSICAL JOURNAL E, 46, 93 (2023). (DOI: 10.1140/epje/s10189-023-00357-9) (abstract)

Numerical Investigation on the Effects of Grain Size and Grinding Depth on Nano-Grinding of Cadmium Telluride Using Molecular Dynamics Simulation, CL Liu and WS Yip and S To and BL Chen and JF Xu, NANOMATERIALS, 13, 2670 (2023). (DOI: 10.3390/nano13192670) (abstract)

Structural and Electromagnetic Signatures of Anatase and Rutile NTs and Sheets in Three Different Water Models under Different Temperature Conditions, EPE Ruiz and SP Thirumuruganandham and JCL Lago, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 24, 14878 (2023). (DOI: 10.3390/ijms241914878) (abstract)

Alloying reaction mechanism of shocked Ni/Al nanolaminates regulated via atomic diffusion, Y Li and L Zhang and W Xiong and MT Tan and C Liu and XF Zhang, PHYSICS OF FLUIDS, 35, 106105 (2023). (DOI: 10.1063/5.0170015) (abstract)

Comparison of H2O Adsorption and Dissociation Behaviors on Rutile (110) and Anatase (101) Surfaces Based on ReaxFF Molecular Dynamics Simulation, H Zhou and H Zhang and SL Yuan, MOLECULES, 28, 6823 (2023). (DOI: 10.3390/molecules28196823) (abstract)

Investigating the Influence of Diffusion on the Cohesive Zone Model of the SiC/Al Composite Interface, M Tahani and E Postek and T Sadowski, MOLECULES, 28, 6757 (2023). (DOI: 10.3390/molecules28196757) (abstract)

Asymmetric nanoparticle oxidation observed in-situ by the evolution of diffraction contrast, AR Poerwoprajitno and N Baradwaj and MK Singh and CB Carter and DL Huber and R Kalia and J Watt, JOURNAL OF PHYSICS-MATERIALS, 6, 045013 (2023). (DOI: 10.1088/2515-7639/ad025f) (abstract)

Water flow in a polymeric nanoslit channel with graphene and hexagonal boron nitride wall coatings: An atomistic study, D Becerra and A Córdoba and JH Walther and HA Zambrano, PHYSICS OF FLUIDS, 35, 102009 (2023). (DOI: 10.1063/5.0165657) (abstract)

Dynamic formation of preferentially lattice oriented, self trapped hydrogen clusters, MA Cusentino and EL Sikorski and MJ McCarthy and AP Thompson and MA Wood, MATERIALS RESEARCH EXPRESS, 10, 106513 (2023). (DOI: 10.1088/2053-1591/acfae7) (abstract)

Atomistic Simulations of Dislocation-Void Interactions in Concentrated Solid Solution Alloys, A Vaid and M Zaiser and E Bitzek, METALS, 13, 1655 (2023). (DOI: 10.3390/met13101655) (abstract)

Atomic motion behavior calculation and bonding mechanism analysis of explosive welding of high-strength and high-hardness titanium alloy Ti6Al4V/aluminum alloy 7075, W Xiaoming and S Changgen and W Haitao and L Xuchuan and S Zerui, MATERIALS RESEARCH EXPRESS, 10, 106518 (2023). (DOI: 10.1088/2053-1591/ad019f) (abstract)

Effects of Stress State, Crack-γ/γ′ Phase Interface Relative Locations and Orientations on the Deformation and Crack Propagation Behaviors of the Ni-Based Superalloy-A Molecular Dynamics Study, XM Qin and YL Liang and JB Gu, CRYSTALS, 13, 1446 (2023). (DOI: 10.3390/cryst13101446) (abstract)

Device-scale atomistic modelling of phase-change memory materials, YX Zhou and W Zhang and E Ma and VL Deringer, NATURE ELECTRONICS, 6, 746-+ (2023). (DOI: 10.1038/s41928-023-01030-x) (abstract)

Molecular Dynamics Investigation on the Diffusion of POSS in Insulating Oil Under External Electric Field, HC Zuo and ZY Huang and Q Wang and J Li and XY Chen, IEEE TRANSACTIONS ON DIELECTRICS AND ELECTRICAL INSULATION, 30, 1991-2000 (2023). (DOI: 10.1109/TDEI.2023.3281534) (abstract)

Structural origin for composition-dependent nearest atomic distance in Cu-Zr metallic glass, C Zhang and HS Liu and HL Peng, CHINESE PHYSICS B, 32, 116101 (2023). (DOI: 10.1088/1674-1056/acce99) (abstract)

Electronic, Thermal and Mechanical Properties of Carbon and Boron Nitride Holey Graphyne Monolayers, B Mortazavi, MATERIALS, 16, 6642 (2023). (DOI: 10.3390/ma16206642) (abstract)

Mechanical Responses of a Single Myelin Layer: A Molecular Simulation Study, F Maliha and A Adnan, BIOMOLECULES, 13, 1525 (2023). (DOI: 10.3390/biom13101525) (abstract)

Ballistic phonon lensing by the non-planar interfaces of embedded nanoparticles, T Maranets and Y Wang, NEW JOURNAL OF PHYSICS, 25, 103038 (2023). (DOI: 10.1088/1367-2630/ad025a) (abstract)

An atomistic-continuum concurrent statistical coupling technique for amorphous materials using anchor points, SS Aditya and T Sohail and S Roy, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 075012 (2023). (DOI: 10.1088/1361-651X/acf514) (abstract)

A Molecular Dynamics Simulation Study of In- and Cross-Plane Thermal Conductivity of Bilayer Graphene, R Mohammadi and MR Ghaderi and E Hajian, MATERIALS, 16, 6714 (2023). (DOI: 10.3390/ma16206714) (abstract)

Explicit solvent machine-learned coarse-grained model of sodium polystyrene sulfonate to capture polymer structure and dynamics, PA Taylor and MJ Stevens, EUROPEAN PHYSICAL JOURNAL E, 46, 97 (2023). (DOI: 10.1140/epje/s10189-023-00355-x) (abstract)

NiTi2, a New Liquid Glass, RF Tournier and MI Ojovan, MATERIALS, 16, 6681 (2023). (DOI: 10.3390/ma16206681) (abstract)

Molecular dynamics simulation of ultrasound cavitation occurring in copper-water nanofluid, DW Zhang and CA Duan and J Guan and SX Chen and X Ha and TL Liu and DP Liu and SZ Tang, PHYSICS OF FLUIDS, 35, 102021 (2023). (DOI: 10.1063/5.0167210) (abstract)

Atomistic modeling of lithium materials from deep learning potential with ab initio accuracy, HD Wang and T Li and YF Yao and XF Liu and WD Zhu and Z Chen and ZJ Li and W Hu, CHINESE JOURNAL OF CHEMICAL PHYSICS, 36, 573-581 (2023). (DOI: 10.1063/1674-0068/cjcp2211173) (abstract)

Atomic-level insights on enhanced strength and ductility of Al-Mg-Si alloys with fl"-Mg5Si6 at cryogenic temperatures, G Lei and HT Gao and Y Zhang and XH Cui and HL Yu, TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA, 33, 2943-2954 (2023). (DOI: 10.1016/S1003-6326(23)66309) (abstract)

Molecular dynamics study on the effect of temperature on HCP→ FCC phase transition of magnesium alloy, C Xue and S Li and ZB Chu and QH Yang and YG Li and LF Ma and L Tuo, JOURNAL OF MAGNESIUM AND ALLOYS, 11, 3749-3764 (2023). (DOI: 10.1016/j.jma.2022.03.013) (abstract)

Development of an automated reliable method to compute transport properties from DPD equilibrium simulations: Application to simple fluids, N Lauriello and G Boccardo and D Marchisio and M Lísal and A Buffo, COMPUTER PHYSICS COMMUNICATIONS, 291, 108843 (2023). (DOI: 10.1016/j.cpc.2023.108843) (abstract)

Effect of temperature on near-surface microstructural evolution in nanocrystalline metal under shear stress, G Lei and JR Xing and HT Gao and XH Cui and HL Yu, JOURNAL OF CENTRAL SOUTH UNIVERSITY, 30, 3173-3186 (2023). (DOI: 10.1007/s11771-023-5462-x) (abstract)

Effect of Repeated Nanocutting on Surface Quality and Subsurface Damage of γ-TiAl Alloy, Y Liu and RC Feng and P Yao and HY Li and H Cao and CL Lei and JH Li, RARE METAL MATERIALS AND ENGINEERING, 52, 3507-3514 (2023). (DOI: 10.12442/j.issn.1002-185X.20220764) (abstract)

SIMULATION OF WETTABILITY OF NANOTEXTURED SURFACES BY MOLECULAR DYNAMICS, VA Andryushchenko and KV Artishevskii and DV Smovzh, JOURNAL OF APPLIED MECHANICS AND TECHNICAL PHYSICS, 64, 814-820 (2023). (DOI: 10.1134/S0021894423050103) (abstract)

Selective Adsorption of Organic Micro-Pollutants by Smectite Clays Revealed from Atomistic Simulations, M Cancade and T Thiebault and P Mignon, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 24, 14781 (2023). (DOI: 10.3390/ijms241914781) (abstract)

Structural morphology and surface recrystallization properties of GaN nanoparticles with different sizes during sintering, LL Liu and TH Gao and Y Gao and YT Liu and Q Chen and YC Liang and Q Xie and QQ Xiao, CERAMICS INTERNATIONAL, 49, 32292-32300 (2023). (DOI: 10.1016/j.ceramint.2023.07.205) (abstract)

Multi-component delocalized nonlinear vibrational modes in nickel, OV Bachurina and RT Murzaev and SA Shcherbinin and AA Kudreyko and S Dmitriev and D Bachurin, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 075009 (2023). (DOI: 10.1088/1361-651X/acf14a) (abstract)

Understanding polymer-porous solid interactions based on small gas molecule adsorption behavior, T Ren and CY Wang and RJ Huang and CT Deng and YA Xu and A Majumder and J Ra and K Shen and JM Vohs and JJD Pablo and RJ Gorte and DY Lee, CHEMICAL ENGINEERING JOURNAL, 473, 145220 (2023). (DOI: 10.1016/j.cej.2023.145220) (abstract)

Molecular dynamics study on structural characteristics and mechanical properties of sodium aluminosilicate hydrate with immobilized radioactive Cs and Sr ions, TF Wang and YM Tu and T Guo and MX Fang and P Shi and L Yuan and C Wang and G Sas and L Elfgren, APPLIED CLAY SCIENCE, 243, 107042 (2023). (DOI: 10.1016/j.clay.2023.107042) (abstract)

Mapping microstructure to shock-induced temperature fields using deep learning, CY Li and JC Verduzco and BH Lee and RJ Appleton and A Strachan, NPJ COMPUTATIONAL MATERIALS, 9, 178 (2023). (DOI: 10.1038/s41524-023-01134-0) (abstract)

A new method for predicting dislocation emission of grain boundary in bicrystal Mg, JP Ma and L Yuan and YX Duan and DB Shan and B Guo, JOURNAL OF MATERIALS SCIENCE, 58, 15219-15231 (2023). (DOI: 10.1007/s10853-023-08965-8) (abstract)

Novel two-dimensional fused pentagon monolayer as a separation membrane with high desalination properties, YT Niu and K Meng and T Xu and JL Wang and XX Xiao and J Rong and XH Yu and YN Zhang and Y Wei, DIAMOND AND RELATED MATERIALS, 140, 110448 (2023). (DOI: 10.1016/j.diamond.2023.110448) (abstract)

Robust crystal structure identification at extreme conditions using a density-independent spectral descriptor and supervised learning, P Lafourcade and JB Maillet and C Denoual and E Duval and A Allera and AM Goryaeva and MC Marinica, COMPUTATIONAL MATERIALS SCIENCE, 230, 112534 (2023). (DOI: 10.1016/j.commatsci.2023.112534) (abstract)

Buckling behavior of T-carbon nanobeams and nanoplates: A molecular dynamics study, S Ajori and AR Eftekharfar, PHYSICA B-CONDENSED MATTER, 670, 415347 (2023). (DOI: 10.1016/j.physb.2023.415347) (abstract)

High Impact Resistance of 2D MXene with Multiple Fracture Modes, LL Miao and C Sui and WZ Hao and YS Zhao and GX Zhao and JX Li and JJ Li and G Cheng and YN Sang and CX Zhao and ZH Xu and XD He and C Wang, NANO LETTERS, 23, 9065-9072 (2023). (DOI: 10.1021/acs.nanolett.3c02842) (abstract)

Size effects on dislocation starvation in Cu nanopillars: a molecular dynamic simulations study, G Sainath and V Shankar and A Nagesha, MOLECULAR SIMULATION, 49, 1709-1716 (2023). (DOI: 10.1080/08927022.2023.2262045) (abstract)

Structure, Dynamics, and Rheology of Vitrimers, JS Xia and JA Kalow and MO de la Cruz, MACROMOLECULES, 56, 8080-8093 (2023). (DOI: 10.1021/acs.macromol.3c01366) (abstract)

Coil-Helix Block Copolymers Can Exhibit Divergent Thermodynamics in the Disordered Phase, MJ Grant and BJ Fingler and N Buchanan and P Padmanabhan, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2023). (DOI: 10.1021/acs.jctc.3c00680) (abstract)

Exploring adsorption behavior of sulfur and nitrogen compounds on transition metal-doped Cu(100) surfaces: insights from DFT and MD simulations, A Benbella and H Jabraoui and I Matrane and M Mazroui, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 27553-27565 (2023). (DOI: 10.1039/d3cp04379g) (abstract)

Methane adsorption of nanocomposite shale in the presence of water: Insights from molecular simulations, S Babaei and H Ghasemzadeh and S Tesson, CHEMICAL ENGINEERING JOURNAL, 475, 146196 (2023). (DOI: 10.1016/j.cej.2023.146196) (abstract)

Dislocation-mediated migration of the α/β interfaces in titanium, JY Zhang and ZP Sun and D Qiu and FZ Dai and YS Zhang and DS Xu and WZ Zhang, ACTA MATERIALIA, 261, 119364 (2023). (DOI: 10.1016/j.actamat.2023.119364) (abstract)

Quantitative prediction of surface energy of high-entropy-alloys based on intrinsic descriptors, Z Yang and X Li and W Gao, SURFACES AND INTERFACES, 42, 103442 (2023). (DOI: 10.1016/j.surfin.2023.103442) (abstract)

Modeling the 4D discharge of lithium-ion batteries with a multiscale time-dependent deep learning framework, A Marcato and JE Santos and CY Liu and G Boccardo and D Marchisio and AA Franco, ENERGY STORAGE MATERIALS, 63, 102927 (2023). (DOI: 10.1016/j.ensm.2023.102927) (abstract)

Agglomeration Drives the Reversed Fractionation of Aqueous Carbonate and Bicarbonate at the Air-Water Interface, SW Devlin and S Jamnuch and Q Xu and AA Chen and J Qian and TA Pascal and RJ Saykally, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 145, 22384-22393 (2023). (DOI: 10.1021/jacs.3c05093) (abstract)

Atomistic insights into the effect of temperature on capillary transport of water molecules in epoxy-modified calcium silicate hydrate nanopore: diffusion, kinetics, and mechanism, YP Xie and Q Luo, JOURNAL OF MATERIALS SCIENCE (2023). (DOI: 10.1007/s10853-023-08952-z) (abstract)

Logarithmic aging via instability cascades in disordered systems, D Shohat and Y Friedman and Y Lahini, NATURE PHYSICS (2023). (DOI: 10.1038/s41567-023-02220-2) (abstract)

Evaluation of soil fabric using elastic waves during load-unload, Y Li and M Otsubo and R Kuwano, JOURNAL OF ROCK MECHANICS AND GEOTECHNICAL ENGINEERING, 15, 2687-2700 (2023). (DOI: 10.1016/j.jrmge.2022.12.004) (abstract)

Puckered Zigzag Monolayer Ice: Does a Confined Flat Four-Coordinated Monolayer Ice Always Have a Corresponding Puckered Phase?, LY Wei and Q Bai and XJ Li and ZY Liu and CRY Li and YH Cui and L Shen and CQ Zhu and WH Fang, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 8890-8895 (2023). (DOI: 10.1021/acs.jpclett.3c02065) (abstract)

Revealing Mechanistic Insights into Amorphous Graphite Formation from Oxygenated Polar Heavy-End Aromatic Feedstock, MS Nahian and R Pritom and MM Islam, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 20146-20156 (2023). (DOI: 10.1021/acs.jpcc.3c04899) (abstract)

Grain boundary migration facilitated by phase transformation and twinning in face-centered cubic metals, B Li and KF Chen, JOURNAL OF MATERIALS SCIENCE, 58, 14740-14757 (2023). (DOI: 10.1007/s10853-023-08863-z) (abstract)

Inorganic glass electrolytes with polymer-like viscoelasticity, T Dai and SY Wu and YX Lu and Y Yang and Y Liu and C Chang and XH Rong and RJ Xiao and JM Zhao and YH Liu and WH Wang and LQ Chen and YS Hu, NATURE ENERGY (2023). (DOI: 10.1038/s41560-023-01356-y) (abstract)

Lattice thermal conductivities of Sb2Te3 quintuple layers from molecular dynamics simulations, I Jeong and YG Yoon, JOURNAL OF THE KOREAN PHYSICAL SOCIETY, 83, 675-680 (2023). (DOI: 10.1007/s40042-023-00932-5) (abstract)

Multiscale Investigation of Carbon Fiber Oxidation Kinetics: Bridging Atomistic Simulation and a Finite-Rate Reaction Model, H Tian and XT Niu and XZ Jiang and GB Cai and RZ Li, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 19947-19962 (2023). (DOI: 10.1021/acs.jpcc.3c03148) (abstract)

Nuclear induction lineshape modeling via hybrid SDE and MD approach, M Niknam and LS Bouchard, JOURNAL OF CHEMICAL PHYSICS, 159, 124201 (2023). (DOI: 10.1063/5.0163782) (abstract)

Discontinuous rigidity transition associated with shear jamming in granular simulations, V Babu and HA Vinutha and DP Bi and S Sastry, SOFT MATTER, 19, 9399-9404 (2023). (DOI: 10.1039/d3sm00725a) (abstract)

Simulation study of nucleation mechanism of grown-in dislocations near grain boundary during solidification of silicon, ZY Chang and ZG Xiao and ZQ Liu and ZH Chen and L Huang and YX Zhang and CL Hou, PHYSICA B-CONDENSED MATTER, 670, 415361 (2023). (DOI: 10.1016/j.physb.2023.415361) (abstract)

Effects of temperature on microstructures of MSA-type electroplating solution: a coarse-grained molecular dynamics simulation, T Li and C Liang and KF Yu and JC Li and CJ Lin and HF Li and YZ Xu and SS Cai and QS Zhu and QR Huang and W Xing and XZ Duan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 28272-28281 (2023). (DOI: 10.1039/d3cp03342b) (abstract)

Effects of copper on BCC-FCC phase transition of tungsten under compression and shear deformation, LY Yang and L Sun and CP Liang and HR Gong, PHYSICA B-CONDENSED MATTER, 670, 415352 (2023). (DOI: 10.1016/j.physb.2023.415352) (abstract)

Stress states and point defect capture radii of dislocation a-loops and c-loops in alpha-zirconium, JF March-Rico and BD Wirth, JOURNAL OF NUCLEAR MATERIALS, 587, 154752 (2023). (DOI: 10.1016/j.jnucmat.2023.154752) (abstract)

Atomic insights into the effect of rapid heating pretreatment on the mechanical stability of ⟨100⟩ symmetrical tilt GBs in nanocrystalline materials, YD Wang and CP Li and JJ Li and JJ Li, JOURNAL OF APPLIED PHYSICS, 134, 125104 (2023). (DOI: 10.1063/5.0166511) (abstract)

Molecular dynamics study of diffusionless phase transformations in HMX: β-HMX twinning and β-ε phase transition, A Pereverzev, JOURNAL OF APPLIED PHYSICS, 134, 125105 (2023). (DOI: 10.1063/5.0171571) (abstract)

Structures and energies of computed silicon (001) small angle mixed grain boundaries as a function of three macroscopic characters, W Wan and CX Tang, ACTA MATERIALIA, 261, 119353 (2023). (DOI: 10.1016/j.actamat.2023.119353) (abstract)

Promoting multiexciton interactions in singlet fission and triplet fusion upconversion dendrimers, GY He and EM Churchill and KR Parenti and JCY Zhang and P Narayanan and F Namata and M Malkoch and DN Congreve and A Cacciuto and MY Sfeir and LM Campos, NATURE COMMUNICATIONS, 14, 6080 (2023). (DOI: 10.1038/s41467-023-41818-1) (abstract)

Phonon transport in freestanding SrTiO3 down to the monolayer limit, Q Wang and C Wang and C Chi and NC Ouyang and RQ Guo and N Yang and Y Chen, PHYSICAL REVIEW B, 108, 115435 (2023). (DOI: 10.1103/PhysRevB.108.115435) (abstract)

Simulation study on the effect of polydisperse nanoparticles on polymer diffusion in crowded environments, DY Hua and MB Luo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 28252-28262 (2023). (DOI: 10.1039/d3cp03641c) (abstract)

First-principles molten salt phase diagrams through thermodynamic integration, T Shah and K Fazel and J Lian and LP Huang and YF Shi and R Sundararaman, JOURNAL OF CHEMICAL PHYSICS, 159, 124502 (2023). (DOI: 10.1063/5.0164824) (abstract)

Data Driven Discovery of MOFs for Hydrogen Gas Adsorption, SK Singh and AT Sose and FX Wang and KK Bejagam and SA Deshmukh, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 6686-6703 (2023). (DOI: 10.1021/acs.jctc.3c00081) (abstract)

Effects of twin thicknesses on incoherent twin-boundary structures in face-centered cubic metals, ZX Wang and YZ Guo and Y Ma and CP Yang and YD Zhai and X Yan and LH Wang and XD Han, SCIENCE CHINA-MATERIALS, 66, 4342-4348 (2023). (DOI: 10.1007/s40843-023-2572-2) (abstract)

Influence of Crystallographic Orientation on the Deformation of Ag Nanoparticles During High-Speed Impact, TV Chitrakar and MF Becker and D Kovar, JOURNAL OF THERMAL SPRAY TECHNOLOGY (2023). (DOI: 10.1007/s11666-023-01664-5) (abstract)

Effect of Different sp2 Bond Contents on the Reactivity and Mechanical Properties of Coke Carbon: A ReaxFF Molecular Dynamics Study, ZX Xiong and KJ Li and YS Bu and Z Liang and H Zhang and HT Liao and F Zhou and JL Zhang, ACS OMEGA, 8, 37043-37053 (2023). (DOI: 10.1021/acsomega.3c04411) (abstract)

Theoretical investigation of protective graphene-coated metakaolin geopolymer interface under moisture and chemical composition effects, W Sekkal and M Izadifar and A Zaoui and N Ukrainczyk and E Koenders, POWDER TECHNOLOGY, 430, 119007 (2023). (DOI: 10.1016/j.powtec.2023.119007) (abstract)

Multiscale model for failure prediction of carbon-fiber-reinforced composites under off-axis load, T Watanabe and Y Kawagoe and K Shirasu and T Okabe, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 283, 112489 (2023). (DOI: 10.1016/j.ijsolstr.2023.112489) (abstract)

Grain refinement induced by grain boundary segregation in FeNiCrCoCu high-entropy alloys using molecular dynamics simulation of nanoindentation, YN Wang and YM Qi and TW He and ML Feng, MATERIALS CHEMISTRY AND PHYSICS, 310, 128489 (2023). (DOI: 10.1016/j.matchemphys.2023.128489) (abstract)

Synthesis of hollow bimetallic nanoparticles from Ultrafast Laser Irradiation: An atomistic simulation study, A Prada and FJ Valencia and M Ramirez and A Varas and J Rogan, COMPUTATIONAL MATERIALS SCIENCE, 230, 112516 (2023). (DOI: 10.1016/j.commatsci.2023.112516) (abstract)

Corrosion behaviors of iron in a supercritical CO2 environment: a molecular dynamics study, HX Guo and YZ Wang and LM Tan and ZJ Lu and LC Bai, JOURNAL OF MATERIALS SCIENCE (2023). (DOI: 10.1007/s10853-023-08948-9) (abstract)

Fluid-fluid interfacial properties during low salinity waterflooding, YQ Chen and J Shokri and V Niasar and M Mehana and CD Wood and Y Elakneswaran and JJ Zhao, JOURNAL OF MOLECULAR LIQUIDS, 390, 123142 (2023). (DOI: 10.1016/j.molliq.2023.123142) (abstract)

A refined numerical simulation approach to assess the neutron irradiation effect on the mechanical behavior of wurtzite GaN, TK Li and H Xu and FL Shang, COMPUTATIONAL MATERIALS SCIENCE, 230, 112520 (2023). (DOI: 10.1016/j.commatsci.2023.112520) (abstract)

Tuning moduli of hybrid bottlebrush elastomers by molecular architecture, V Asadi and J Ruiz-Franco and J van der Gucht and TE Kodger, MATERIALS & DESIGN, 234, 112326 (2023). (DOI: 10.1016/j.matdes.2023.112326) (abstract)

Crystal grain size effects and crystallinity dynamics during supersonic particle impacts, GY Song and CJ Hogan, INTERNATIONAL JOURNAL OF PLASTICITY, 170, 103758 (2023). (DOI: 10.1016/j.ijplas.2023.103758) (abstract)

Flow through Deformed Carbon Nanotubes Predicted by Rigid and Flexible Water Models, BHS Mendonça and EE de Moraes and A Kirch and RJC Batista and AB de Oliveira and MC Barbosa and H Chacham, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 8634-8643 (2023). (DOI: 10.1021/acs.jpcb.3c02889) (abstract)

Theoretical Insight into the Effect of Steam Temperature on Heavy Oil/Steam Interface Behaviors Using Molecular Dynamics Simulation, RF Yang and DS Chen and W Zheng and TT Miao and F Liu and TC Wang and HY Chen and T Cheng, JOURNAL OF THERMAL SCIENCE, 32, 2179-2195 (2023). (DOI: 10.1007/s11630-023-1838-3) (abstract)

Thermal stress-assisted formation of submicron pillars from a thin film of CoCrCuFeNi high entropy alloy: experiments and simulations, S Yoon and Y Kimura and SJ Gu and Y Toku and Y Ju and Y Cui, RSC ADVANCES, 13, 28513-28526 (2023). (DOI: 10.1039/d3ra04759h) (abstract)

Modeling the effects of salt concentration on aqueous and organic electrolytes, SCC van der Lubbe and P Canepa, NPJ COMPUTATIONAL MATERIALS, 9, 175 (2023). (DOI: 10.1038/s41524-023-01126-0) (abstract)

Effect of a micro-scale dislocation pileup on the atomic-scale multi- variant phase transformation and twinning, YP Peng and RGLSY Ji and T Phan and L Capolungo and VI Levitas and LM Xiong, COMPUTATIONAL MATERIALS SCIENCE, 230, 112508 (2023). (DOI: 10.1016/j.commatsci.2023.112508) (abstract)

Experimental and theoretical investigations on new organic-inorganic silane/fullerol/α-SiC films with enhanced tribo-corrosion resistance, C Gong and ZY Cao and HR Wang and C Liu and ZF Hu and JE Qu and XY Wang and JS Jin, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 677, 132420 (2023). (DOI: 10.1016/j.colsurfa.2023.132420) (abstract)

A molecular dynamics study on the mechanical response of thermal- pressure rejuvenated CuxZr100-x metallic glasses, S Sayad and M Khanzadeh and G Alahyarizadeh and N Amigo, SCIENTIFIC REPORTS, 13, 16109 (2023). (DOI: 10.1038/s41598-023-43432-z) (abstract)

Effect of stainless-steel substrate grain boundaries on surface graphene morphology and nano-friction behavior, WM Guo and QS Bai and YH Dou and TT Wang and HF Wang, APPLIED SURFACE SCIENCE, 641, 158542 (2023). (DOI: 10.1016/j.apsusc.2023.158542) (abstract)

Water flow rate quantification through an experimental CNT membrane: A molecular dynamics simulation approach, M Rezaee and H Ghassemi and SJ Neek, MATERIALS TODAY COMMUNICATIONS, 37, 107188 (2023). (DOI: 10.1016/j.mtcomm.2023.107188) (abstract)

High catalytic activity of amorphous/crystalline heterostructures in Au nanoparticles: A theoretical investigation, CH Zhang and ZW Zhang and K Meng and Y Lu and J Rong and Y Wei and YN Zhang and XH Yu and HY Hou, MATERIALS TODAY COMMUNICATIONS, 37, 107190 (2023). (DOI: 10.1016/j.mtcomm.2023.107190) (abstract)

Find the maximum thermal conductivity of graphene reinforced polymer composite: A molecular dynamics approach, SH Chen and N Xu and L Gorbatikh and D Seveno, POLYMER COMPOSITES (2023). (DOI: 10.1002/pc.27777) (abstract)

Ionomer film structure under a constant electric potential in proton exchange membrane fuel cells, YW Zhang and LH Fan and JQ Wang and Q Du and F Liu and SY Hua and K Jiao, INTERNATIONAL JOURNAL OF GREEN ENERGY (2023). (DOI: 10.1080/15435075.2023.2262011) (abstract)

Fracture toughness and destructive mechanism of ductile nanoporous metallic glass and its crystal-impregnated nanocomposite, YH Zhang and JF Xu and YQ Hu and L Su and SH Ding and WW Wu and R Xia, SCIENCE CHINA- TECHNOLOGICAL SCIENCES, 66, 3328-3342 (2023). (DOI: 10.1007/s11431-022-2313-4) (abstract)

Geometrically frustrated interactions drive structural complexity in amorphous calcium carbonate, TC Nicholas and AE Stones and A Patel and FM Michel and RJ Reeder and DGAL Aarts and VL Deringer and AL Goodwin, NATURE CHEMISTRY (2023). (DOI: 10.1038/s41557-023-01339-2) (abstract)

Structural Phase Transition of Double-walled Silicon Carbide Nanotubes under Uniaxial Compression: a Molecular Dynamics Analysis, JS Shim and CY Cui and DH Go and HG Beom, SILICON (2023). (DOI: 10.1007/s12633-023-02688-w) (abstract)

A computational investigation on the roles of binding affinity and pore size on CO2/N2 overall adsorption process performance of MOFs through modifying MIL-101 structure, M Sedighi and MR Talaie and H Sabzyan and SF Aghamiri, SUSTAINABLE MATERIALS AND TECHNOLOGIES, 38, e00701 (2023). (DOI: 10.1016/j.susmat.2023.e00701) (abstract)

Nanoscale insights on the freezing front propagation and ion behaviors during seawater freezing, CJ Zhao and YK Lin and XM Wu and X Zhang and FQ Chu, APPLIED SURFACE SCIENCE, 641, 158499 (2023). (DOI: 10.1016/j.apsusc.2023.158499) (abstract)

Developing an analytical bond-order potential for Hf/Nb/Ta/Zr/C system using machine learning global optimization, YH Wu and WS Yu and SP Shen, CERAMICS INTERNATIONAL, 49, 34255-34268 (2023). (DOI: 10.1016/j.ceramint.2023.08.139) (abstract)

Clustering-mediated enhancement of glass-forming ability and plasticity in oxygen-minor-alloyed Zr-Cu metallic glasses, JY Wang and XJ Liu and Y Wu and H Wang and D Ma and ZP Lu, ACTA MATERIALIA, 261, 119386 (2023). (DOI: 10.1016/j.actamat.2023.119386) (abstract)

Escherichia coli utilizes multiple peptidoglycan recycling permeases with distinct strategies of recycling, BW Simpson and MC Gilmore and AB Mclean and F Cava and MS Trent, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2308940120 (2023). (DOI: 10.1073/pnas.2308940120) (abstract)

Relevance of structural defects to the mechanism of mechanical deformation in metallic glasses, CKC Lieou and T Egami, SCIENTIFIC REPORTS, 13, 15979 (2023). (DOI: 10.1038/s41598-023-42685-y) (abstract)

Relevance of structural defects to the mechanism of mechanical deformation in metallic glasses, CKC Lieou and T Egami, SCIENTIFIC REPORTS, 13, 15979 (2023). (DOI: 10.1038/s41598-023-42685-y) (abstract)

Device-scale atomistic modelling of phase-change memory materials, YX Zhou and W Zhang and E Ma and VL Deringer, NATURE ELECTRONICS (2023). (DOI: 10.1038/s41928-023-01030-x) (abstract)

Thermal and structural stability evolution of Ni@Pd and Co@Pd - Understanding from molecular dynamics simulations, H Haouas and K Sbiaai and A Hasnaoui, MATERIALS TODAY COMMUNICATIONS, 37, 107092 (2023). (DOI: 10.1016/j.mtcomm.2023.107092) (abstract)

Molecular dynamics simulations of wetting behaviors of droplets on surfaces with different rough structures, YL Chen and L Guo and WC Sun and NN Cai and YY Yan, INTERNATIONAL JOURNAL OF MULTIPHASE FLOW, 169, 104613 (2023). (DOI: 10.1016/j.ijmultiphaseflow.2023.104613) (abstract)

Mechanistic study of the influence of aluminum nanoparticles on the pressure sensitivity of 1,3,5trinitro1,3,5-triazinane (RDX) thermal decomposition, FQ Xiong and RX Xu and HQ Nie and QL Yan and YX Wu and J Liu and JY Chen and YL Sun, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 677, 132439 (2023). (DOI: 10.1016/j.colsurfa.2023.132439) (abstract)

Entropic Penalty Switches Li+ Solvation Site Formation and Transport Mechanisms in Mixed Polarity Copolymer Electrolytes, CT Deng and P Bennington and RJ Sánchez-Leija and SN Patel and PF Nealey and JJ de Pablo, MACROMOLECULES, 56, 8069-8079 (2023). (DOI: 10.1021/acs.macromol.3c00804) (abstract)

Advantages of Multidimensional Biasing in Accelerated Dynamics: Application to the Calculation of the Acid pK a for Acetic Acid, JS Guo and A Albesa and C Wexler, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 8446-8455 (2023). (DOI: 10.1021/acs.jpcb.3c03795) (abstract)

Machine-Learning Accelerated First-Principles Accurate Modeling of the Solid-Liquid Phase Transition in MgO under Mantle Conditions, P Wisesa and CM Andolina and WA Saidi, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 8741-8748 (2023). (DOI: 10.1021/acs.jpclett.3c02424) (abstract)

Simultaneously bead-milled and reduced submicron silicon and graphene oxide for lithium storage, CY Huang and YF Yao and KQ Gong and XY Xu and DS Chen and YL Tong and PT Lei and HY Zhao, JOURNAL OF POWER SOURCES, 585, 233657 (2023). (DOI: 10.1016/j.jpowsour.2023.233657) (abstract)

Non-equilibrium molecular dynamics studies of thermal diffusion of hydrogen isotopes in low concentration zirconium hydrides, X Zhou, JOURNAL OF NUCLEAR MATERIALS, 587, 154750 (2023). (DOI: 10.1016/j.jnucmat.2023.154750) (abstract)

Parametrization of embedded-atom method potential for liquid lithium and lead-lithium eutectic alloy, AS Al-Awad and L Batet and L Sedano, JOURNAL OF NUCLEAR MATERIALS, 587, 154735 (2023). (DOI: 10.1016/j.jnucmat.2023.154735) (abstract)

Strain-rate-dependent plasticity of Ta-Cu nanocomposites for therapeutic implants, A Kardani and A Montazeri and HM Urbassek, SCIENTIFIC REPORTS, 13, 15788 (2023). (DOI: 10.1038/s41598-023-43126-6) (abstract)

Molecular dynamics simulations of methane adsorption and displacement from graphenylene shale reservoir nanochannels, M Hajianzadeh and J Mahmoudi and S Sadeghzadeh, SCIENTIFIC REPORTS, 13, 15765 (2023). (DOI: 10.1038/s41598-023-41681-6) (abstract)

Formation of degraded LDPE surfaces using mechanical cleavage and shock compression analyzed by means of molecular dynamics simulations, T Panczyk and K Nieszporek, COMPUTATIONAL MATERIALS SCIENCE, 230, 112522 (2023). (DOI: 10.1016/j.commatsci.2023.112522) (abstract)

Interfacial heat and mass transfer at silica/binary molten salt interface from deep potential molecular dynamics, F Liang and J Ding and XL Wei and GC Pan and SL Liu, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 217, 124705 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124705) (abstract)

Deep neural network-based reduced-order modeling of ion-surface interactions combined with molecular dynamics simulation, B Kim and J Bae and H Jeong and SH Hahn and S Yoo and SK Nam, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 56, 384005 (2023). (DOI: 10.1088/1361-6463/acdd7f) (abstract)

Replica-Exchange Molecular Dynamics Simulation of the Natural Evolution of a Model Type I Kerogen, JM Leyssale and PL Valdenaire and K Potier and RJM Pellenq, ENERGY & FUELS, 37, 14811-14823 (2023). (DOI: 10.1021/acs.energyfuels.3c02055) (abstract)

Insights into Interfacial Thermal Resistance in Bi2Te3/Graphene Composites for Thermoelectric Applications, QX Pei and JY Guo and A Suwardi and G Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 19796-19804 (2023). (DOI: 10.1021/acs.jpcc.3c04716) (abstract)

Mass dipole contribution to the isotopic Soret effect in molecular mixtures, OR Gittus and F Bresme, JOURNAL OF CHEMICAL PHYSICS, 159, 114503 (2023). (DOI: 10.1063/5.0164253) (abstract)

Mesoscopic two-point collective dynamics of glass-forming liquids, ZQ Shen and JMY Carrillo and BG Sumpter and YY Wang, JOURNAL OF CHEMICAL PHYSICS, 159, 114501 (2023). (DOI: 10.1063/5.0161866) (abstract)

Critical behavior in a chiral molecular model, PM Piaggi and R Car and FH Stillinger and PG Debenedetti, JOURNAL OF CHEMICAL PHYSICS, 159, 114502 (2023). (DOI: 10.1063/5.0161732) (abstract)

A machine-learning interatomic potential to understand the anisotropic fracture behavior of BaZrO3 material, ZY Wang and YH Jing and C Zhang and Y Sun and WQ Li and JQ Yang and XJ Li, SOLID STATE IONICS, 401, 116358 (2023). (DOI: 10.1016/j.ssi.2023.116358) (abstract)

Coarse-grained molecular dynamics simulations of microstructure evolution and debonding in water-based cathode electrode drying, XX Yao and YH Xiao and Z Wang and Z Zhang and WY Cai and YB Zeng and L Chen, JOURNAL OF MATERIALS PROCESSING TECHNOLOGY, 321, 118154 (2023). (DOI: 10.1016/j.jmatprotec.2023.118154) (abstract)

Correlating structure-mechanics relationship of multiblock copolymers: Insights from molecular dynamics simulation, WH Huang and QH Chen and PW Duan and LQ Zhang and JX Shen and J Liu, POLYMER, 285, 126357 (2023). (DOI: 10.1016/j.polymer.2023.126357) (abstract)

Methanol oxy-combustion and supercritical water oxidation: A ReaxFF molecular dynamics study, M Monge-Palacios and E Grajales-González and SM Sarathy, ENERGY, 283, 129104 (2023). (DOI: 10.1016/j.energy.2023.129104) (abstract)

Dioctyl sodium sulfosuccinate surfactant self-assembly dependency of solvent hydrophilicity: a modelling study, M Vuorte and A Lokka and A Scacchi and M Sammalkorpi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 27250-27263 (2023). (DOI: 10.1039/d3cp02173d) (abstract)

Understanding creep suppression mechanisms in polymer nanocomposites through machine learning, ET Yang and JF Pressly and B Natarajan and R Colby and KI Winey and RA Riggleman, SOFT MATTER, 19, 7580-7590 (2023). (DOI: 10.1039/d3sm00898c) (abstract)

Plastic deformation in nanoindentation of Alx(CuCrFeNi)1_x high entropy alloy, HG Nguyen and TH Fang, JOURNAL OF ALLOYS AND COMPOUNDS, 968, 172172 (2023). (DOI: 10.1016/j.jallcom.2023.172172) (abstract)

Finite-size effects in the static structure factor S(k) and S(0) for a two-dimensional Yukawa liquid, V Zhuravlyov and J Goree and P Elvati and A Violi, PHYSICAL REVIEW E, 108, 035211 (2023). (DOI: 10.1103/PhysRevE.108.035211) (abstract)

Dynamic Local Structure in Caesium Lead Iodide: Spatial Correlation and Transient Domains, WJ Baldwin and X Liang and J Klarbring and M Dubajic and D Angelo and C Sutton and C Caddeo and SD Stranks and A Mattoni and A Walsh and G Csányi, SMALL (2023). (DOI: 10.1002/smll.202303565) (abstract)

Molecular Signatures of Asphaltene Precipitation in a Depressurization Process, F Perez and A Striolo and JX Wang and J Patterson and R Kini, ENERGY & FUELS, 37, 14688-14698 (2023). (DOI: 10.1021/acs.energyfuels.3c02063) (abstract)

Cluster Formation in Solutions of Polyelectrolyte Rings, R Stano and J Smrek and CN Likos, ACS NANO, 17, 21369-21382 (2023). (DOI: 10.1021/acsnano.3c06083) (abstract)

High tensile strength glass fiber with different ratios of Na2O and SiO2 prepared by chemical strengthening method, CX Sun and SY Yang and LL Zhang and Y Cao and Y Qu and YL Yue and JF Kang, JOURNAL OF NON- CRYSTALLINE SOLIDS, 621, 122621 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122621) (abstract)

Development of an interatomic potential for the W-Ta system, B Sharma and YS Teh and B Sadigh and S Hamel and V Bulatov and A Samanta, COMPUTATIONAL MATERIALS SCIENCE, 230, 112486 (2023). (DOI: 10.1016/j.commatsci.2023.112486) (abstract)

Investigating percolation and clustering effects on aquivion and nafion membranes at the molecular scale, T Flottat and B Latour and F Goujon and P Hauret and P Malfreyt, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 48, 33283-33296 (2023). (DOI: 10.1016/j.ijhydene.2023.05.086) (abstract)

Crystal plasticity model of BCC metals from large-scale MD simulations, N Bertin and R Carson and VV Bulatov and J Lind and M Nelms, ACTA MATERIALIA, 260, 119336 (2023). (DOI: 10.1016/j.actamat.2023.119336) (abstract)

Asymmetric nanoporous membranes for ethanol/water pervaporation separation and their design, TY Wang and CL Zou and LC Lin, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 27244-27249 (2023). (DOI: 10.1039/d3cp02271d) (abstract)

Orientational Order in Dense Colloidal Liquids and Glasses, YM Xia and XA Yang and JC Huang and R Liu and N Xu and MC Yang and K Chen, PHYSICAL REVIEW LETTERS, 131, 128201 (2023). (DOI: 10.1103/PhysRevLett.131.128201) (abstract)

Vacancy segregation and intrinsic coordination defects at (111) twist grain boundaries in diamond, C Baruffi and C Brandl, ACTA MATERIALIA, 260, 119253 (2023). (DOI: 10.1016/j.actamat.2023.119253) (abstract)

Atomic scale investigation of notch evolution on 4H-SiC under different cutting surfaces and environments, YQ Zhou and YH Huang and JM Li and WS Lv and FL Zhu, JOURNAL OF MANUFACTURING PROCESSES, 105, 99-111 (2023). (DOI: 10.1016/j.jmapro.2023.09.014) (abstract)

Greenly growing carbon nanotubes on graphene for high-performance lithium-sulfur batteries, YC Zhou and RX Chen and Z Gao and JJ He and XD Li, MATERIALS TODAY ENERGY, 37, 101389 (2023). (DOI: 10.1016/j.mtener.2023.101389) (abstract)

Atomistic insights into the synergistic effect of nanotwins and nano- precipitates on the mechanical behavior of superalloys, LY Jiao and LL Zhu and B Gan and XB Tian and SH Yi and DF Li and LG Sun, MECHANICS OF MATERIALS, 186, 104806 (2023). (DOI: 10.1016/j.mechmat.2023.104806) (abstract)

Controlling 1D Nanostructures and Handedness by Polar Residue Chirality of Amphiphilic Peptides, H Xu and K Qi and C Zong and J Deng and P Zhou and XZ Hu and XY Ma and D Wang and MH Wang and J Zhang and SM King and SE Rogers and JR Lu and J Yang and JQ Wang, SMALL (2023). (DOI: 10.1002/smll.202304424) (abstract)

Enhanced Hydrogen Embrittlement Resistance via Cr Segregation in Nanocrystalline Fe-Cr Alloys, LS Dong and FY Wang and HH Wu and MJ Gao and PH Bai and SZ Wang and GL Wu and JH Gao and XY Zhou and XP Mao, ACTA METALLURGICA SINICA-ENGLISH LETTERS (2023). (DOI: 10.1007/s40195-023-01603-x) (abstract)

Advancing Accurate and Efficient Surface Behavior Modeling of Al Clusters with Machine Learning Potential, CT Wu and T Liu and XY Ran and YF Su and Y Lu and N Li and L Chen and ZW Wu and F Wu and DY Cao, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 19115-19126 (2023). (DOI: 10.1021/acs.jpcc.3c03229) (abstract)

Effects of fused silica surface roughness on the interfacial adsorption mechanism of contaminant, TT Wang and QS Bai and WM Guo and YH Dou and P Zhang, JOURNAL OF MATERIALS SCIENCE, 58, 14284-14298 (2023). (DOI: 10.1007/s10853-023-08909-2) (abstract)

Distinct anharmonic characteristics of phonon-driven lattice thermal conductivity and thermal expansion in bulk MoSe2 and WSe2, MK Gupta and S Kumar and R Mittal and SK Mishra and S Rols and O Delaire and A Thamizhavel and PU Sastry and SL Chaplot, JOURNAL OF MATERIALS CHEMISTRY A, 11, 21864-21873 (2023). (DOI: 10.1039/d3ta03830k) (abstract)

Assessment and Ranking of Difluoromethane (R32) and Pentafluoroethane (R125) Interatomic Potentials Using Several Thermophysical and Transport Properties Across Multiple State Points, B Agbodekhe and E Marin- Rimoldi and Y Zhang and AW Dowling and EJ Maginn, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 69, 427-444 (2023). (DOI: 10.1021/acs.jced.3c00379) (abstract)

Effect of precipitate shape and distribution on mechanical behavior of shape memory metallic glass composites by molecular dynamics method, Z Zhou and MX Zhu and YR He and JQ Wu and YJ Lin and PY Li and MJ Tan and YZ Yang and XL Fu, JOURNAL OF ALLOYS AND COMPOUNDS, 968, 172049 (2023). (DOI: 10.1016/j.jallcom.2023.172049) (abstract)

Rationalizing Na-ion solvation structure by weakening carbonate solvent coordination ability for high-voltage sodium metal batteries, Y Deng and S Feng and ZW Deng and Y Jia and XM Zhang and CHY Xu and SC Miao and M Yao and KP Wu and Y Zhang and WL Cai, JOURNAL OF ENERGY CHEMISTRY, 87, 105-113 (2023). (DOI: 10.1016/j.jechem.2023.08.007) (abstract)

Heterogeneous nucleation condensation of methane gas on the wall-A molecular dynamics study, Y Wang and ZX Wang and BB Wang and J Bian and YH Hua and WH Cai, ENERGY, 283, 129087 (2023). (DOI: 10.1016/j.energy.2023.129087) (abstract)

Carbon-based nanoadditives induced enhancement of phase change thermal properties of sugar alcohol and interfacial heat transport mechanisms, DL Feng and ZH Zhao and XX Zhang and YH Feng, COMPOSITES SCIENCE AND TECHNOLOGY, 243, 110258 (2023). (DOI: 10.1016/j.compscitech.2023.110258) (abstract)

Thermal behavior of cyclodextrin/adamantane host/guest inclusion complex in an aqueous media, S Rasouli and SM Hashemianzadeh, JOURNAL OF MOLECULAR LIQUIDS, 390, 123096 (2023). (DOI: 10.1016/j.molliq.2023.123096) (abstract)

Effect of salinity, mineralogy, and organic materials in hydrogen wetting and its implications for underground hydrogen storage (UHS), YQ Chen and V Niasar and L Ma and Q Xie, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 48, 32839-32848 (2023). (DOI: 10.1016/j.ijhydene.2023.05.085) (abstract)

Exploring separation mechanism of graphene slit-pore for N2/CH4 in coalbed methane via DFT and MD simulations approaches, S Wei and SB Yang and X Zhang and SW Tang and D Shen and WH Xue and W Dong and YK Xia and SL Bai, DIAMOND AND RELATED MATERIALS, 139, 110404 (2023). (DOI: 10.1016/j.diamond.2023.110404) (abstract)

Simulating the isotropic Raman spectra of O-H stretching mode in liquid H2O based on a machine learning potential: the influence of vibrational couplings, HJ Shen and X Shen and ZH Wu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 28180-28188 (2023). (DOI: 10.1039/d3cp03035k) (abstract)

Dynamic heterogeneity of atomic transport in a body-centered cubic WTaVCr non-equiatomic high-entropy alloy, YL Li and WJ Qiang, JOURNAL OF NUCLEAR MATERIALS, 587, 154737 (2023). (DOI: 10.1016/j.jnucmat.2023.154737) (abstract)

Structural and dynamical properties of thermoplastic polyurethane/fullerene nanocomposites: a molecular dynamics simulations study, JX Shen and X Li and P Li and BQ Shentu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 27352-27363 (2023). (DOI: 10.1039/d3cp03809b) (abstract)

Tribochemical mechanisms of abrasives for SiC and sapphire substrates in nanoscale polishing, QF Luo and J Lu and F Jiang and JM Lin and ZG Tian, NANOSCALE, 15, 15675-15685 (2023). (DOI: 10.1039/d3nr02353b) (abstract)

Modeling water transport properties in carbon nanotubes: Interplay between force-field flexibility and geometrical parameters, LS Moreira and DD de Vargas and MH Köhler, PHYSICAL REVIEW E, 108, 034116 (2023). (DOI: 10.1103/PhysRevE.108.034116) (abstract)

Modeling water transport properties in carbon nanotubes: Interplay between force-field flexibility and geometrical parameters, LS Moreira and DD de Vargas and MH Koehler, PHYSICAL REVIEW E, 108 (2023). (abstract)

Hierarchical bubble size distributions in coarsening wet liquid foams, N Galvani and M Pasquet and A Mukherjee and A Requier and S Cohen-Addad and O Pitois and R Höhler and E Rio and A Salonen and DJ Durian and D Langevin, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2306551120 (2023). (DOI: 10.1073/pnas.2306551120) (abstract)

Effect of free surfaces on localized plastic deformation in single- crystal nickel containing helium bubbles and radiation-induced self- interstitial atom clusters, TY Liu and MJ Demkowicz, JOURNAL OF NUCLEAR MATERIALS, 587, 154741 (2023). (DOI: 10.1016/j.jnucmat.2023.154741) (abstract)

Interplay of Mechanochemistry and Material Processes in the Graphite to Diamond Phase Transformation, BW Hamilton and TC Germann, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 8584-8589 (2023). (DOI: 10.1021/acs.jpclett.3c01991) (abstract)

Modulating Friction by the Phase of the Vertical Vibrational Excitation at Washboard Frequency, ZY Wei and D Han and Q Wang and CD Sun and Y Tao and L Xiang and YJ Kan and Y Zhang and X Lu and YF Chen, ACS APPLIED MATERIALS & INTERFACES, 15, 45516-45525 (2023). (DOI: 10.1021/acsami.3c11347) (abstract)

Nonmonotonic Effects of Atomic Vacancy Defects on Friction, LA Zhang and WB Chen and XF Tan and JG Jiao and D Guo and JB Luo, ACS APPLIED MATERIALS & INTERFACES, 15, 45455-45464 (2023). (DOI: 10.1021/acsami.3c09257) (abstract)

Lattice distortion and re-distortion affecting irradiation tolerance in high entropy alloys, PW Wang and MF Li and B Malomo and L Yang, NANOSCALE, 15, 16447-16457 (2023). (DOI: 10.1039/d3nr03465h) (abstract)

Enhancing the interfacial thermal conductance of Si/PVDF by strengthening atomic couplings, ZC Zong and SC Deng and YJ Qin and X Wan and JH Zhan and DK Ma and N Yang, NANOSCALE, 15, 16472-16479 (2023). (DOI: 10.1039/d3nr03706a) (abstract)

Exploring model complexity in machine learned potentials for simulated properties, A Rohskopf and J Goff and D Sema and K Gordiz and NC Nguyen and A Henry and AP Thompson and MA Wood, JOURNAL OF MATERIALS RESEARCH, s43578-023-01152-0 (2023). (DOI: 10.1557/s43578-023-01152-0) (abstract)

Machine-learning surrogate model for accelerating the search of stable ternary alloys, M Minotakis and H Rossignol and M Cobelli and S Sanvito, PHYSICAL REVIEW MATERIALS, 7, 093802 (2023). (DOI: 10.1103/PhysRevMaterials.7.093802) (abstract)

A coarse-grained study on mechanical behaviors of diamond-like carbon based on machine learning, ZP Xiong and YF Yu and H Chen and LC Bai, NANOTECHNOLOGY, 34, 385702 (2023). (DOI: 10.1088/1361-6528/acde5a) (abstract)

Enhanced spall strength of single crystal aluminum by temperature rise mitigation and structural phase transition under shock pulse, YL Zhu and JN Hu and QQ Wei and J Zhang and Y Sun and GQ Luo and Q Shen, MECHANICS OF MATERIALS, 186, 104809 (2023). (DOI: 10.1016/j.mechmat.2023.104809) (abstract)

The influence of cone structure and wettability on vaporization nucleation, XJ Li and PJ Ming and GP Yu and YL Chen and ZC Tan and Y Ma, JOURNAL OF MOLECULAR LIQUIDS, 390, 123080 (2023). (DOI: 10.1016/j.molliq.2023.123080) (abstract)

Twist-Dependent Anisotropic Thermal Conductivity in Homogeneous MoS2 Stacks, WW Jiang and T Liang and JB Xu and WE Ouyang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 217, 124662 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124662) (abstract)

Exploring the impact of cooling rates and pressure on fragility and structural transformations in iron monatomic metallic glasses: Insights from molecular dynamics simulations, S Assouli and H Jabraoui and T El Hafi and O Bajjou and A Kotri and M Mazroui and Y Lachtioui, JOURNAL OF NON-CRYSTALLINE SOLIDS, 621, 122623 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122623) (abstract)

Aggregation behavior and structural properties of Ti3Al nanoparticles, TH Gao and LL Liu and LX Li and Z Zhang and Z Tian and YC Liang and YK Peng, MRS COMMUNICATIONS (2023). (DOI: 10.1557/s43579-023-00472-w) (abstract)

Unraveling bilayer interfacial features and their effects in polar polymer nanocomposites, XH Li and S He and YD Jiang and J Wang and Y Yu and XF Liu and F Zhu and YM Xie and YY Li and C Ma and ZH Shen and BW Li and Y Shen and X Zhang and SJ Zhang and CW Nan, NATURE COMMUNICATIONS, 14, 5707 (2023). (DOI: 10.1038/s41467-023-41479-0) (abstract)

Fracture behavior and energy efficiency of silica under a tensile load using molecular dynamics, C Zhang and YT Pan and YK Bi and XJ Cao, ENGINEERING FRACTURE MECHANICS, 292, 109627 (2023). (DOI: 10.1016/j.engfracmech.2023.109627) (abstract)

Atomistic simulation on the nano-scale oxidation of Fe-Cr alloy surfaces and the diffusion behavior of oxygen, XY Yang and S Xu and LS Liu and ZH Chen and JL Liu, CHEMICAL PHYSICS LETTERS, 831, 140833 (2023). (DOI: 10.1016/j.cplett.2023.140833) (abstract)

Interaction of (a) prismatic screw dislocations with the a-6 interface side face in a-6 Ti alloys, A Rida and SI Rao and JA El-Awady, ACTA MATERIALIA, 260, 119337 (2023). (DOI: 10.1016/j.actamat.2023.119337) (abstract)

Effects of carbon nanotube on the nucleation and growth of CO2 hydrate: Insights from the molecular dynamics simulations, N Liu and JL Huang and HQ Zhu and L Yang, JOURNAL OF MOLECULAR LIQUIDS, 390, 123021 (2023). (DOI: 10.1016/j.molliq.2023.123021) (abstract)

Bending behavior of the cysteinyl bolaamphiphile nanobelt assembly induced by the anisotropic disulfide bond formation, C Lee and Y Kim and M Kim and H Yoo and E Sim and SY Lee, JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY, 127, 438-445 (2023). (DOI: 10.1016/j.jiec.2023.07.027) (abstract)

Oscillating electric field assisted nano-incised graphene kirigami for ultrahigh-performance water desalination membrane, Y Gao and ZX Yu and WQ Chen and GZ Li and SN Li and YM Liu, DESALINATION, 567, 116983 (2023). (DOI: 10.1016/j.desal.2023.116983) (abstract)

Thermal mass transport mechanism of an adatom on a crystalline surface, A Roux and N Combe, PHYSICAL REVIEW B, 108, 115410 (2023). (DOI: 10.1103/PhysRevB.108.115410) (abstract)

Molecular dynamics simulation of cathode crater formation in the cathode spot of vacuum arcs, HN Yang and SH Shen and RY Xu and MY Zhou and J Yan and ZD Wang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 56, 375203 (2023). (DOI: 10.1088/1361-6463/acdadf) (abstract)

Revisiting the stable structures of gold clusters: Au n (n=16-25) by artificial neural network potential, YB Guo and X Wu and J Fu, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 56, 375302 (2023). (DOI: 10.1088/1361-6463/acd792) (abstract)

Effect of shock-induced plastic deformation on mesoscale criticality of 1,3,5-trinitro-1,3,5-triazinane (RDX), BH Lee and JP Larentzos and JK Brennan and A Strachan, JOURNAL OF APPLIED PHYSICS, 134, 105901 (2023). (DOI: 10.1063/5.0163358) (abstract)

Evolution of the microstructure of amorphous polyethylene under friction-induced plastic flows: A reactive molecular investigation, T Zheng and JX Gu and Y Zhang and HC Zhang, JOURNAL OF CHEMICAL PHYSICS, 159, 104309 (2023). (DOI: 10.1063/5.0167051) (abstract)

Elucidating the water-anatase TiO2(101) interface structure using infrared signatures and molecular dynamics, CR O'Connor and MFC Andrade and A Selloni and GA Kimmel, JOURNAL OF CHEMICAL PHYSICS, 159, 104707 (2023). (DOI: 10.1063/5.0161895) (abstract)

Harvesting Energy from Changes in Relative Humidity Using Nanoscale Water Capillary Bridges, BZ Tang and SV Buldyrev and LM Xu and N Giovambattista, LANGMUIR, 39, 13449-13458 (2023). (DOI: 10.1021/acs.langmuir.3c01051) (abstract)

Detailed studies of the processes in low energy H irradiation of Li and Li-compound surfaces, PS Krstic and ET Ostrowski and S Dwivedi and S Abe and A Maan and ACT van Duin and BE Koel, JOURNAL OF APPLIED PHYSICS, 134, 100902 (2023). (DOI: 10.1063/5.0149502) (abstract)

Chemical inhomogeneity-induced profuse nanotwinning and phase transformation in AuCu nanowires, CP Yang and BZ Zhang and LB Fu and ZX Wang and J Teng and RW Shao and ZQ Wu and XX Chang and J Ding and LH Wang and XD Han, NATURE COMMUNICATIONS, 14, 5705 (2023). (DOI: 10.1038/s41467-023-41485-2) (abstract)

Shared metadata for data-centric materials science, LM Ghiringhelli and C Baldauf and T Bereau and S Brockhauser and C Carbogno and J Chamanara and S Cozzini and S Curtarolo and C Draxl and S Dwaraknath and A Fekete and J Kermode and CT Koch and M Kühbach and AN Ladines and P Lambrix and MO Himmer and SV Levchenko and M Oliveira and A Michalchuk and RE Miller and B Onat and P Pavone and G Pizzi and B Regler and GM Rignanese and J Schaarschmidt and M Scheidgen and A Schneidewind and T Sheveleva and CX Su and D Usvyat and O Valsson and C Wöll and M Scheffler, SCIENTIFIC DATA, 10, 626 (2023). (DOI: 10.1038/s41597-023-02501-8) (abstract)

Computational mesoscale framework for biological clustering and fractal aggregation, E Zohravi and N Moreno and M Ellero, SOFT MATTER, 19, 7399-7411 (2023). (DOI: 10.1039/d3sm01090b) (abstract)

Atomistic simulations of calcium aluminosilicate interfaced with liquid water, F Vukovic and NA Garcia and S Perera and M Turchi and MP Andersson and M Solvang and P Raiteri and TR Walsh, JOURNAL OF CHEMICAL PHYSICS, 159, 104704 (2023). (DOI: 10.1063/5.0164817) (abstract)

A comparative study of the correlation between the structure and the dynamics for systems interacting via attractive and repulsive potentials, M Sharma and MK Nandi and SM Bhattacharyya, JOURNAL OF CHEMICAL PHYSICS, 159, 104502 (2023). (DOI: 10.1063/5.0165417) (abstract)

Revisiting the pseudo-supercritical path method: An improved formulation for the alchemical calculation of solid-liquid coexistence, GB Correa and Y Zhang and CRA Abreu and FW Tavares and EJ Maginn, JOURNAL OF CHEMICAL PHYSICS, 159, 104105 (2023). (DOI: 10.1063/5.0163564) (abstract)

Multi-scale analysis of thermal conductivity of graphene foam/PDMS composites, S Khosravani and MH Sadr and E Carrera and A Pagani and R Masia, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES (2023). (DOI: 10.1080/15376494.2023.2257976) (abstract)

Velocity effect in swift heavy ion irradiation: how the low- and high- energy track formation thresholds meet, RA Rymzhanov and N Medvedev and AE Volkov, JOURNAL OF MATERIALS SCIENCE (2023). (DOI: 10.1007/s10853-023-08898-2) (abstract)

Coarse-Grained Molecular Dynamics Simulations of Dynamic Bond Elastomers Using Interbead Potentials for Entropy- and Enthalpy-Driven Mechanisms in Their Dynamics and Mechanical Properties, Y Yasuda and S Nakagawa and H Houjou and N Yoshie and H Morita, MACROMOLECULES, 56, 7432-7444 (2023). (DOI: 10.1021/acs.macromol.3c00221) (abstract)

Influence of Temperature-Guided SAM Growth on Wetting and Its Mass Transfer Models, P Chowdhury and A Jha and D Bhandary, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 8208-8215 (2023). (DOI: 10.1021/acs.jpcb.3c04173) (abstract)

Unraveling Tribochemistry and Self-Lubrication Mechanism of Polytetrafluoroethylene by Reactive Coarse-Grained Molecular Dynamics Simulations, Q Xu and X Tang and J Zhang and YZ Hu and TB Ma, ACS APPLIED MATERIALS & INTERFACES, 15, 45506-45515 (2023). (DOI: 10.1021/acsami.3c10784) (abstract)

Thermal conductivity of Fe-bearing bridgmanite and post-perovskite: Implications for the heat flux from the core, D Wang and ZQ Wu and X Deng, EARTH AND PLANETARY SCIENCE LETTERS, 621, 118368 (2023). (DOI: 10.1016/j.epsl.2023.118368) (abstract)

Dynamic deformation behaviors and mechanisms of CoCrFeNi high-entropy alloys, TQ Cao and Q Zhang and L Wang and L Wang and Y Xiao and JH Yao and HY Liu and Y Ren and J Liang and YF Xue and XY Li, ACTA MATERIALIA, 260, 119343 (2023). (DOI: 10.1016/j.actamat.2023.119343) (abstract)

Surface reaction, water diffusion and mechanical properties of hydrated nanoporous calcium aluminosilicate gel structures, TS Mahadevan and JC Du, JOURNAL OF NON-CRYSTALLINE SOLIDS, 621, 122604 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122604) (abstract)

Does freezing induce self-assembly of polymers? A molecular dynamics study, M Bhendale and A Indra and JK Singh, SOFT MATTER, 19, 7570-7579 (2023). (DOI: 10.1039/d3sm00892d) (abstract)

DFT and ab initio molecular dynamics simulation study of the infrared spectrum of the protic ionic liquid 2-hydroxyethylammonium formate, VH Paschoal and MCC Ribeiro, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 26475-26485 (2023). (DOI: 10.1039/d3cp02914j) (abstract)

Molecular dynamics simulations of ultrasonic vibration-assisted grinding of polycrystalline iron: Nanoscale plastic deformation mechanism and microstructural evolution, WW Huang and JY Tang and WH Zhou and J Wen and M Yi, APPLIED SURFACE SCIENCE, 640, 158440 (2023). (DOI: 10.1016/j.apsusc.2023.158440) (abstract)

Amorphous alumina oxide coating to improve dimensional stability and efficiency of silicon energy storage anodes: Molecular dynamics simulation, M Barzegar and M Aghaie-Khafri, SUSTAINABLE ENERGY TECHNOLOGIES AND ASSESSMENTS, 60, 103427 (2023). (DOI: 10.1016/j.seta.2023.103427) (abstract)

Structure search method for atomic clusters based on the dividing rectangles algorithm, K Kanayama and A Seko and K Toyoura, PHYSICAL REVIEW E, 108, 035303 (2023). (DOI: 10.1103/PhysRevE.108.035303) (abstract)

Formation of multilayer structure in metallic glass nanospheres, YY Zhu and H Wang and LK Wu and M Li, MRS BULLETIN (2023). (DOI: 10.1557/s43577-023-00566-9) (abstract)

Identifying a machine-learning structural descriptor linked to the creep behavior of Kob-Andersen glasses, MY Wu and LR Pestana, FRONTIERS IN MATERIALS, 10, 1272355 (2023). (DOI: 10.3389/fmats.2023.1272355) (abstract)

Influence of Core Type and Shell Thickness on Avian-Inspired Structural Colors Produced from Melanin Nanoparticle Assemblies, S Singla and ZP Yang and A Patil and H Guo and B Vanthournout and KZ Htut and MD Shawkey and M Tsige and A Dhinojwala, ACS APPLIED MATERIALS & INTERFACES, 15, 45229-45238 (2023). (DOI: 10.1021/acsami.3c08152) (abstract)

Chemical Modifications on Cellulose Nanocrystals for Composites: Surface Chemistry to Tailored Compatibility and Mechanical Enhancement, N Wang and ZK Li and G Zhu and ZC Yu and RY Qin and J Zhou and N Lin, MACROMOLECULES, 56, 7505-7519 (2023). (DOI: 10.1021/acs.macromol.3c00933) (abstract)

Interface Parallel Ionic Conformation Enhances the Nanoflow of Ionic Liquids Confined in the Silica Nanochannel, JY Qin and YL Wang and F Huo and HY He, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 62, 15648-15655 (2023). (DOI: 10.1021/acs.iecr.3c02117) (abstract)

Hybrid ceramic nanofiltration membranes prepared by impregnation and solid-state grafting of organo-phosphonic acids, N Kyriakou and E Boorsma and GJ Aardema and GR van Eck and M Drobek and S de Beer and A Nijmeijer and L Winnubst and MA Pizzoccaro-Zilamy, JOURNAL OF MEMBRANE SCIENCE, 687, 122041 (2023). (DOI: 10.1016/j.memsci.2023.122041) (abstract)

Synergistic theoretical and experimental study on the ion dynamics of bis(trifluoromethanesulfonyl)imide-based alkali metal salts for solid polymer electrolytes, BA Fortuin and J Otegi and JML del Amo and SR Peña and L Meabe and H Manzano and M Martíinez-Ibañez and J Carrasco, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 25038-25054 (2023). (DOI: 10.1039/d3cp02989a) (abstract)

Construction and analysis of surface phase diagrams to describe segregation and dissolution behavior of Al and Ca in Mg alloys, J Yang and KBS Kumar and M Todorova and J Neugebauer, PHYSICAL REVIEW MATERIALS, 7, 095802 (2023). (DOI: 10.1103/PhysRevMaterials.7.095802) (abstract)

A Set of Moment Tensor Potentials for Zirconium with Increasing Complexity, Y Luo and JA Meziere and GD Samolyuk and GLW Hart and MR Daymond and LK Béland, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2023). (DOI: 10.1021/acs.jctc.3c00488) (abstract)

Molecular dynamics simulation of water droplets interacting on a conical surface, Y Hong and D Liu and W Chen, MRS COMMUNICATIONS (2023). (DOI: 10.1557/s43579-023-00466-8) (abstract)

Anisotropic Interlayer Force Field for Two-Dimensional Hydrogenated Carbon Materials and Their Heterostructures, QH Liang and WW Jiang and YL Liu and WE Ouyang, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 18641-18651 (2023). (DOI: 10.1021/acs.jpcc.3c03275) (abstract)

Evolution of residual stress and interface coherency and their impact on deformation mechanisms in Al/Ti multilayers, WB Wang and S Izadi and H Mraied and C Deng and WJ Cai, JOURNAL OF MATERIALS SCIENCE (2023). (DOI: 10.1007/s10853-023-08908-3) (abstract)

Force Field Parameters for Ammonium Perchlorate Validated Using Surface Energies and Applied to Interactions with Polymer Binder, IC Yeh and GM Tow, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 18598-18608 (2023). (DOI: 10.1021/acs.jpcc.3c02811) (abstract)

Rogue nanowaves: A route to film rupture, JE Sprittles and JB Liu and DA Lockerby and T Grafke, PHYSICAL REVIEW FLUIDS, 8, L092001 (2023). (DOI: 10.1103/PhysRevFluids.8.L092001) (abstract)

Controlled mechanical failure in glasses via designed spatial inhomogeneity, V Vaibhav and J Horbach and P Chaudhuri, PHYSICAL REVIEW MATERIALS, 7, 095601 (2023). (DOI: 10.1103/PhysRevMaterials.7.095601) (abstract)

Structural evolution of vacancy clusters in a-iron: A kinetic activation-relaxation technique study, MM Rahman and F El-Mellouhi and N Mousseau, PHYSICAL REVIEW MATERIALS, 7, 093602 (2023). (DOI: 10.1103/PhysRevMaterials.7.093602) (abstract)

Structural evolution of vacancy clusters in α-iron: A kinetic activation-relaxation technique study, MM Rahman and F El-Mellouhi and N Mousseau, PHYSICAL REVIEW MATERIALS, 7 (2023). (abstract)

Modelling of thermal behaviour in niobium during electron beam welding, V Jain and K Das and A Chaudhuri and M Manna and S Pal and M Ghosh, MATERIALS TODAY COMMUNICATIONS, 37, 107020 (2023). (DOI: 10.1016/j.mtcomm.2023.107020) (abstract)

MD simulation of primary radiation damage in fcc multi-principal element alloys: Effect of compositional undulation, YP Deng and HJ Li and HX Zong and XD Ding and J Sun, JOURNAL OF NUCLEAR MATERIALS, 587, 154724 (2023). (DOI: 10.1016/j.jnucmat.2023.154724) (abstract)

The role of surface wettability on the growth of vapour bubbles, P Sullivan and D Dockar and R Enright and MK Borg and R Pillai, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 217, 124657 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124657) (abstract)

Effect of an oxide layer on high velocity impact of tantalum particles characterized using molecular dynamics, SG Bierschenk and MF Becker and D Kovar, APPLIED SURFACE SCIENCE, 640, 158394 (2023). (DOI: 10.1016/j.apsusc.2023.158394) (abstract)

Modeling the relationship between mechanical yield stress and material geometry using convolutional neural networks, F Najafi and HA Sveinsson and C Dreierstad and HEB Glad and A Malthe-Sorenssen, APPLIED PHYSICS LETTERS, 123, 111601 (2023). (DOI: 10.1063/5.0160338) (abstract)

Atomistic simulation of carbide formation in ferrite, RJ Slooter and MHF Sluiter and WGT Kranendonk and C Bos, COMPUTATIONAL MATERIALS SCIENCE, 230, 112455 (2023). (DOI: 10.1016/j.commatsci.2023.112455) (abstract)

The validity of the continuum modeling limit in a single pore flows to the molecular scale, J Al Hossain and B Kim, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 24919-24929 (2023). (DOI: 10.1039/d3cp02488a) (abstract)

Heat flux concentrators based on nanoscale phononic metastructures, J Zhang and HC Zhang and WF Li and G Zhang, NANOSCALE ADVANCES, 5, 5641-5648 (2023). (DOI: 10.1039/d3na00494e) (abstract)

Probing the Effect of Cuttings Particle Size on the Friction and Wear Mechanism at the Casing Friction Interface: A Molecular Dynamics Study, XH Zhu and XW Wang and YH Liu and YY Luo and H Zhang, LANGMUIR, 39, 13386-13398 (2023). (DOI: 10.1021/acs.langmuir.3c02088) (abstract)

Organic cross-linking decreases the thermal conductivity of calcium silicate hydrates, A Moshiri and A Morshedifard and D Stefaniuk and S El Awad and T Phatak and KJ Krzywinski and DF Rodrigues and MJA Qomi and KJ Krakowiak, CEMENT AND CONCRETE RESEARCH, 174, 107324 (2023). (DOI: 10.1016/j.cemconres.2023.107324) (abstract)

Molecular dynamics simulation study of thermomechanical properties and hydrogen bonding structures of two-component polyurethanes, IC Yeh and AJ Hsieh, JOURNAL OF POLYMER SCIENCE, 61, 3095-3104 (2023). (DOI: 10.1002/pol.20230347) (abstract)

Effects of Thermal Cycling and Porosity on Phase Transformation of Porous Nanocrystalline NiTi Shape Memory Alloy: An Atomistic Simulation, BF Liu and YY Wang and WP Wu, ADVANCED ENGINEERING MATERIALS, 25 (2023). (DOI: 10.1002/adem.202301019) (abstract)

A Nanoconfined Water-Ion Coordination Network for Flexible Energy- Dissipation Devices, Y Gao and MZ Li and C Zhan and HZ Zhang and MT Yin and WY Lu and BX Xu, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202303759) (abstract)

Scratch-resistant behavior of NbC/Nb nanolaminates: insights from molecular dynamics atomistic simulations, MM Uddin and I Salehinia, JOURNAL OF MATERIALS SCIENCE (2023). (DOI: 10.1007/s10853-023-08867-9) (abstract)

Theoretical and Experimental Study on the Formation Mechanisms of TiAl: Using the Method of Molecular Dynamics Simulation and SPS Method, F Malekpour and S Aghili and M Panjepour and M Meratian and J Alizadeh, JOM, 75, 4894-4909 (2023). (DOI: 10.1007/s11837-023-06095-9) (abstract)

Atomistic study of liquid fragility and spatial heterogeneity of glassy solids in model binary alloys, M Wakeda and T Ichitsubo, NPG ASIA MATERIALS, 15, 46 (2023). (DOI: 10.1038/s41427-023-00493-w) (abstract)

Heat transfer mechanism in graphene reinforced PEEK nanocomposites, DY Li and T Li and ZB Mao and YH Zhang and B Wang, RSC ADVANCES, 13, 27599-27607 (2023). (DOI: 10.1039/d3ra05202h) (abstract)

Atomic-Level and Surface Structure of Calcium Silicate Hydrate Nanofoils, Z Casar and AK Mohamed and P Bowen and K Scrivener, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 18652-18661 (2023). (DOI: 10.1021/acs.jpcc.3c03350) (abstract)

Molecular dynamics simulation of hollow and porous amorphous silicon nanowires coated with amorphous aluminum oxide, M Barzegar and M Aghaie-Khafri, ELECTROCHIMICA ACTA, 468, 143155 (2023). (DOI: 10.1016/j.electacta.2023.143155) (abstract)

Exploring the elastic properties and fracture patterns of Me-graphene monolayers and nanotubes through reactive molecular dynamics simulations, ML Jr Pereira and JM De Sousa and WHS Brandao and DS Galvao and AF Fonseca and LAR Junior, CHEMICAL PHYSICS LETTERS, 830, 140812 (2023). (DOI: 10.1016/j.cplett.2023.140812) (abstract)

Dimension-dependent mechanical features of Au-nanocrystalline nanofilms, LJ Ma and LA Du and S Wang and Q Wang and SF Xue and HX Zhu and Q Liu, NANO RESEARCH, 16, 13400-13408 (2023). (DOI: 10.1007/s12274-023-6091-2) (abstract)

Nanoscale ductile fracture and associated atomistic mechanisms in a body-centered cubic refractory metal, Y Lu and YC Chen and YP Zeng and Y Zhang and DL Kong and XQ Li and T Zhu and XY Li and SC Mao and Z Zhang and LH Wang and XD Han, NATURE COMMUNICATIONS, 14, 5540 (2023). (DOI: 10.1038/s41467-023-41090-3) (abstract)

Carbon-doped metal oxide interfacial nanofilms for ultrafast and precise separation of molecules, B Sengupta and QB Dong and R Khadka and DK Behera and RZ Yang and J Liu and J Jiang and P Keblinski and G Belfort and M Yu, SCIENCE, 381, 1098-1104 (2023). (DOI: 10.1126/science.adh2404) (abstract)

Beyond the Conventional Paradigm of Radial (Normal) Stretching of Tethered Chains. Do Theories of Micellization in Solutions of Block Copolymers Need to Be Revised?, VS Kravchenko and IV Portnov and II Potemkin, MACROMOLECULES, 56, 7626-7635 (2023). (DOI: 10.1021/acs.macromol.3c01019) (abstract)

Accurate Calculation of Solvation Properties of Lithium Ions in Nonaqueous Solutions, DL Vigil and MJ Stevens and AL Frischknecht, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 8002-8008 (2023). (DOI: 10.1021/acs.jpcb.3c05591) (abstract)

Mechanical Slowing Down of Network-Forming Phase Separation of Polymer Solutions, JX Yuan and M Tateno and H Tanaka, ACS NANO, 17, 18025-18036 (2023). (DOI: 10.1021/acsnano.3c04657) (abstract)

Interface interaction between SiO2 and magnetite under high temperature: particle migration and inhibition mechanism, YZ Wang and JL Zhang and Q Cheng and HQ Jiang and ZJ Liu and YB Tan, JOURNAL OF IRON AND STEEL RESEARCH INTERNATIONAL (2023). (DOI: 10.1007/s42243-023-01078-1) (abstract)

Molecular insights into fluid-solid interfacial tensions in water plus gas plus solid systems at various temperatures and pressures, YF Yang and JY Wan and XY Shang and SY Sun, JOURNAL OF CHEMICAL PHYSICS, 159, 094701 (2023). (DOI: 10.1063/5.0157957) (abstract)

ChecMatE: A workflow package to automatically generate machine learning potentials and phase diagrams for semiconductor alloys, YX Guo and YB Zhuang and JL Shi and J Cheng, JOURNAL OF CHEMICAL PHYSICS, 159, 094801 (2023). (DOI: 10.1063/5.0166858) (abstract)

Neural network predicts ion concentration profiles under nanoconfinement, ZL Cao and YY Wang and C Lorsung and AB Farimani, JOURNAL OF CHEMICAL PHYSICS, 159, 094702 (2023). (DOI: 10.1063/5.0147119) (abstract)

Graphite rapidly forms via annihilation of screw dislocations, JW Martin and JL Fogg and GR Francas and KJ Putman and EP Turner and I Suarez-Martinez and NA Marks, CARBON, 215, 118386 (2023). (DOI: 10.1016/j.carbon.2023.118386) (abstract)

Interfacial engineering for enhanced mechanical performance: High- entropy alloy/graphene nanocomposites, YR Shi and WT Ye and DP Hua and Q Zhou and ZB Huang and YX Liu and S Li and T Guo and YN Chen and SJ Eder and HF Wang, MATERIALS TODAY PHYSICS, 38, 101220 (2023). (DOI: 10.1016/j.mtphys.2023.101220) (abstract)

Entropic stress of grafted polymer chains in shear flow, J Mees and TC O'Connor and L Pastewka, JOURNAL OF CHEMICAL PHYSICS, 159, 094902 (2023). (DOI: 10.1063/5.0158245) (abstract)

Thermocapillary convection in a laser-heated Ni melt pool: A molecular dynamics study, O Politano and F Baras, JOURNAL OF APPLIED PHYSICS, 134, 095301 (2023). (DOI: 10.1063/5.0167061) (abstract)

Modified embedded atom method interatomic potentials for the Fe-Al, Fe- Cu, Fe-Nb, Fe-W, and Co-Nb binary alloys, M Muralles and JT Oh and Z Chen, COMPUTATIONAL MATERIALS SCIENCE, 230, 112488 (2023). (DOI: 10.1016/j.commatsci.2023.112488) (abstract)

Unraveling the pressure-viscosity behavior and shear thinning in glycerol using atomic scale molecular dynamics simulations, VF Naeini and M Björling and JA Larsson and R Larsson, JOURNAL OF MOLECULAR LIQUIDS, 390, 122990 (2023). (DOI: 10.1016/j.molliq.2023.122990) (abstract)

Fast and accurate calculation on CO2/CH4 competitive adsorption in shale nanopores: From molecular kinetic theory to machine learning model, MC Huang and H Yu and HY Xu and HL Zhang and XY Hong and HA Wu, CHEMICAL ENGINEERING JOURNAL, 474, 145562 (2023). (DOI: 10.1016/j.cej.2023.145562) (abstract)

Controlling factor for fracture resistance and ionic conduction in glassy lithium borophosphate electrolytes, T Du and ZM Chen and H Liu and Q Zhang and M Bauchy and YZ Yue and MM Smedskjaer, MATERIALS TODAY ENERGY, 37, 101390 (2023). (DOI: 10.1016/j.mtener.2023.101390) (abstract)

Deciphering the Atomistic Mechanism of Si(111)-7 x 7 Surface Reconstruction Using a Machine-Learning Force Field, YD Shen and SI Morozov and K Luo and Q An and WA III Goddard, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 145, 20511-20520 (2023). (DOI: 10.1021/jacs.3c06540) (abstract)

Microscopic insight into the shaping of MOFs and its impact on CO2 capture performance, S Naskar and D Fan and A Ghoufi and G Maurin, CHEMICAL SCIENCE, 14, 10435-10445 (2023). (DOI: 10.1039/d3sc04218a) (abstract)

The short-range ordering and atomic segregation in various phases of high-entropy alloy during the solidification process, B Zhu and D Zhao and YH Niu and ZQ Zhang and HW Zhao, MATERIALS & DESIGN, 234, 112290 (2023). (DOI: 10.1016/j.matdes.2023.112290) (abstract)

Structural transformations in Cu, Ag, and Au metal nanoclusters, M Settem and C Roncaglia and R Ferrando and A Giacomello, JOURNAL OF CHEMICAL PHYSICS, 159, 094303 (2023). (DOI: 10.1063/5.0159257) (abstract)

Viscosity of Flexible and Semiflexible Ring Melts: Molecular Origins and Flow-Induced Segregation, R Datta and F Berressem and F Schmid and A Nikoubashman and P Virnau, MACROMOLECULES, 56, 7247-7255 (2023). (DOI: 10.1021/acs.macromol.3c01046) (abstract)

Dynamical coarse-grained models of molecular liquids and their ideal and non-ideal mixtures, M Tripathy and V Klippenstein and NFA Van der Vegt, JOURNAL OF CHEMICAL PHYSICS, 159, 094904 (2023). (DOI: 10.1063/5.0163097) (abstract)

Designing phosphazene-derivative electrolyte matrices to enable high- voltage lithium metal batteries for extreme working conditions, YF Meng and D Zhou and RL Liu and Y Tian and YF Gao and Y Wang and B Sun and FY Kang and M Armand and BH Li and GX Wang and D Aurbach, NATURE ENERGY (2023). (DOI: 10.1038/s41560-023-01339-z) (abstract)

Molecular dynamics predictions of viscosity for organophosphorus liquids, EV Ivanova and GY Gor, AICHE JOURNAL (2023). (DOI: 10.1002/aic.18235) (abstract)

Unveiling the Interactions between Water Molecule Clusters and Conical Structures via Molecular Dynamics Simulations, YY Yang and D Liu and QY Wang and A Mahmood and MJ Lin, LANGMUIR, 39, 13028-13037 (2023). (DOI: 10.1021/acs.langmuir.3c01228) (abstract)

The Back Door to the Surface Hydrated Electron, J Mato and SY Willow and JC Werhahn and SS Xantheas, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 8221-8226 (2023). (DOI: 10.1021/acs.jpclett.3c01479) (abstract)

Friction Properties of Crystalline Cellulose Sliding on Chromium under Water Lubrication Based on Molecular Dynamics Simulations, PW Fan and LY Geng and ZL Wang and KX Jiang and WJ Fang and YQ Zhang, LANGMUIR, 39, 13050-13057 (2023). (DOI: 10.1021/acs.langmuir.3c01352) (abstract)

Liquid-Liquid Phase Separation of Aqueous Ionic Liquids in Covalent Organic Frameworks for Thermal Switchable Proton Conductivity, WH Yao and YK Chen and TM Fang and XM Liu and X Zhao and SQ Gao and ZY Li and HY Wang and JJ Wang, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 8165-8174 (2023). (DOI: 10.1021/acs.jpclett.3c02069) (abstract)

Understanding the influences of different associated gas impurities and the kinetic modelling of biogas hydrate formation at the molecular scale, S Sinehbaghizadeh and A Saptoro and S Amjad-Iranagh and AH Mohammadi, ENERGY, 282, 128893 (2023). (DOI: 10.1016/j.energy.2023.128893) (abstract)

Anisotropic mechanical properties and deformation mechanisms of nanotwinned Ni and Ni alloys with extremely fine twin boundary spacings, FH Duan and Q Li and ZL Shen and ZH Jiang and WB Liu and Y Yan and J Pan and LG Sun and J Lu, ACTA MATERIALIA, 260, 119311 (2023). (DOI: 10.1016/j.actamat.2023.119311) (abstract)

Role of extrinsic and intrinsic toughening mechanisms in graphene nanosheets reinforced magnesium matrix layered composites, HL Shi and XJ Wang and YY Xiang and CL Zhang and XJ Li and C Xu and XS Hu and WM Gan, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 885, 145619 (2023). (DOI: 10.1016/j.msea.2023.145619) (abstract)

Angular dependent potential for Al-Zr binary system to study the initial heterogeneous nucleation behavior of liquid Al on L12-Al3Zr, TX Yang and XJ Han and W Li and XH Chen and P Liu, COMPUTATIONAL MATERIALS SCIENCE, 230, 112480 (2023). (DOI: 10.1016/j.commatsci.2023.112480) (abstract)

Structure and energetics of hydrogen bonding networks in dilute HOD/H2O solutions confined in silica nanopores, AG Ilgen and HS Senanayake and WH Thompson and JA Greathouse, ENVIRONMENTAL SCIENCE- NANO, 10, 3025-3038 (2023). (DOI: 10.1039/d3en00291h) (abstract)

Aligned carbon-doping to modulate thermal and electrical conductivity of boron carbon nitride grown from chemical vapor deposition, PR Galligan and YX Xu and TW Tang and HW Liu and M Tamtaji and YG Zhou and ZT Luo, CARBON, 215, 118397 (2023). (DOI: 10.1016/j.carbon.2023.118397) (abstract)

Chemical short-range order dependence of micromechanical behavior in CoCrNi medium-entropy alloy studied by atomic simulations, YX Liu and HF Zhang and YL Yang and LF Sun and XL Zhao and HL Yan and YF Shen and N Jia, JOURNAL OF ALLOYS AND COMPOUNDS, 968, 172002 (2023). (DOI: 10.1016/j.jallcom.2023.172002) (abstract)

Dislocation generation in diamond under extreme loading, AC Li and BY Li and RE Rudd and MA Meyers, MATTER, 6 (2023). (DOI: 10.1016/j.matt.2023.06.044) (abstract)

Regulating interfacial reaction through electrolyte chemistry enables gradient interphase for low-temperature zinc metal batteries, W Wang and S Chen and XL Liao and R Huang and FM Wang and JL Chen and YX Wang and F Wang and H Wang, NATURE COMMUNICATIONS, 14, 5443 (2023). (DOI: 10.1038/s41467-023-41276-9) (abstract)

Numerical Estimation of Elastic Constants of Hydroxyapatite at Finite Temperatures: A Comparisons of Different Force Fields, A Roy and PK Patra and B Bhattacharya, INTERNATIONAL JOURNAL OF STRUCTURAL STABILITY AND DYNAMICS, 2440001 (2023). (DOI: 10.1142/S0219455424400017) (abstract)

Molecular dynamics simulations of displacement damage in SiGe alloys induced by single and binary primary knock-on atoms under different temperatures, T Xing and SH Liu and X Wang and MA Adekoya and C Wang and HD Li and FJ Meng and XZ Du and YF Sun and SJ Zhu and W Chen and K Li and XH Zheng, RADIATION EFFECTS AND DEFECTS IN SOLIDS (2023). (DOI: 10.1080/10420150.2023.2253483) (abstract)

Effects of Interfacial Molecular Structures on Pressure-Driven Brine Flow in Silica Mesopores, L Duan and MS Zhang and YL Nan and ZH Jin, LANGMUIR, 39, 13019-13027 (2023). (DOI: 10.1021/acs.langmuir.3c01200) (abstract)

Near-Wall Cavitation Effect: A Molecular Dynamics Study, DW Zhang and J Guan and MZ Li and SX Chen and SZ Tang and XL Ha and JB Song, LANGMUIR, 39, 12975-12986 (2023). (DOI: 10.1021/acs.langmuir.3c00755) (abstract)

Molecular dynamics simulation of surfactant induced wettability alteration of shale reservoirs, DB Kong and XL Meng and JD Zhu and WN Zhou, FRONTIERS IN ENERGY RESEARCH, 11, 1272132 (2023). (DOI: 10.3389/fenrg.2023.1272132) (abstract)

Molecular Dynamics Simulation of the Influence of Temperature and Salt on the Dynamic Hydration Layer in a Model Polyzwitterionic Polymer PAEDAPS, JA Clark and VM Prabhu and JF Douglas, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 8185-8198 (2023). (DOI: 10.1021/acs.jpcb.3c03654) (abstract)

Efficient Hi-C inversion facilitates chromatin folding mechanism discovery and structure prediction, G Schuette and XQ Ding and B Zhang, BIOPHYSICAL JOURNAL, 122, 3425-3438 (2023). (DOI: 10.1016/j.bpj.2023.07.017) (abstract)

Combining electrochemical, molecular simulation and operando techniques to investigate the stability of electrodes and organic electrolytes used in EDLCs, R Venancio and R Vicentini and CMJ Pinzón and DA Correa and AN Miranda and AC Queiroz and FT Degasperi and LJA Siqueira and LM Da Silva and H Zanin, ENERGY STORAGE MATERIALS, 62, 102943 (2023). (DOI: 10.1016/j.ensm.2023.102943) (abstract)

Emergent ionic conduction in aliovalently-doped fast ion conductors, B Bandi and A Chatterjee, JOURNAL OF MATERIALS CHEMISTRY A, 11, 22760-22768 (2023). (DOI: 10.1039/d3ta03896c) (abstract)

Molecular conformations of dumbbell-shaped polymers in good solvent, K Haydukivska and V Blavatska and J Paturej, PHYSICAL REVIEW E, 108, 034502 (2023). (DOI: 10.1103/PhysRevE.108.034502) (abstract)

Translocation of an active polymer into a two dimensional circular nano-container, A Rezaie-Dereshgi and H Khalilian and J Sarabadani, JOURNAL OF PHYSICS-CONDENSED MATTER, 35, 355101 (2023). (DOI: 10.1088/1361-648X/acd673) (abstract)

Influence of Chain Stiffness on the Segmental Dynamics and Mechanical Properties of Cross-Linked Polymers, XR Zheng and WJ Nie and YF Guo and JF Douglas and WJ Xia, MACROMOLECULES, 56, 7636-7650 (2023). (DOI: 10.1021/acs.macromol.3c01077) (abstract)

Defect-induced ordering and disordering in metallic glasses, AS Makarov and RA Konchakov and J Qiao and AN Vasiliev and NP Kobelev and VA Khonik, INTERMETALLICS, 163, 108041 (2023). (DOI: 10.1016/j.intermet.2023.108041) (abstract)

The diffusion characteristics of POSS under electric field and non- uniform temperature field in natural ester insulating oil, Y Zhang and ZY Huang and FP Wang and Q Wang, JOURNAL OF MOLECULAR LIQUIDS, 390, 122915 (2023). (DOI: 10.1016/j.molliq.2023.122915) (abstract)

Multiscale modeling of particle-induced damage in AA7075 aluminum sheet at large plastic strains, A Sarmah and MK Jain and S Asqardoust and P Mohammadpour, INTERNATIONAL JOURNAL OF PLASTICITY, 169, 103741 (2023). (DOI: 10.1016/j.ijplas.2023.103741) (abstract)

Magnetic Colloidal Currents Guided on Self-Assembled Colloidal Tracks, J Martín-Roca and F Ortega and C Valeriani and RG Rubio and F Martínez- Pedrero, ADVANCED FUNCTIONAL MATERIALS (2023). (DOI: 10.1002/adfm.202306541) (abstract)

Shale oil redistribution-induced flow regime transition in nanopores, H Sun and TH Li and Z Li and DY Fan and L Zhang and YF Yang and K Zhang and JJ Zhong and J Yao, ENERGY, 282, 128553 (2023). (DOI: 10.1016/j.energy.2023.128553) (abstract)

Atomistic analysis of temperature-dependent dislocation dynamics in Ni3Al-based intermetallic alloys, M Wakeda and T Osada and T Ohmura, MATERIALS TODAY COMMUNICATIONS, 37, 106987 (2023). (DOI: 10.1016/j.mtcomm.2023.106987) (abstract)

Viewpoint: Can symmetric tilt grain boundaries represent polycrystals?, M Wagih and CA Schuh, SCRIPTA MATERIALIA, 237, 115716 (2023). (DOI: 10.1016/j.scriptamat.2023.115716) (abstract)

Molecular dynamics study on the uniaxial tensile behavior of mono-layer MoTe2 film defected by mirror twin boundary, YF Shao and R Cao and YL Liu, COMPUTATIONAL MATERIALS SCIENCE, 230, 112481 (2023). (DOI: 10.1016/j.commatsci.2023.112481) (abstract)

Quantifying the solute-induced additional repulsive force between two partials of pure screw dislocations, YM Qi and TW He and ML Feng and DK Chen, MECHANICS OF MATERIALS, 186, 104783 (2023). (DOI: 10.1016/j.mechmat.2023.104783) (abstract)

Ultra-fast interpretable machine-learning potentials, SR Xie and M Rupp and RG Hennig, NPJ COMPUTATIONAL MATERIALS, 9, 162 (2023). (DOI: 10.1038/s41524-023-01092-7) (abstract)

Molecular Mechanisms of Self-mated Hydrogel Friction, J Mees and R Simic and TC O'Connor and ND Spencer and L Pastewka, TRIBOLOGY LETTERS, 71, 74 (2023). (DOI: 10.1007/s11249-023-01746-z) (abstract)

Interfacial Friction Evolution in an Oil-Based Drilling Fluid Environment: An Atomic Understanding from ReaxFF Simulations, XH Zhu and YY Luo and YH Liu and XW Wang and H Zhang and YH Jiang, TRIBOLOGY LETTERS, 71, 76 (2023). (DOI: 10.1007/s11249-023-01748-x) (abstract)

Molecular Dynamics Investigation on Micro-Friction Behavior of Cylinder Liner-Piston Ring Assembly, TY Li and J Wu and C Ge and LJ Wang and Y Yu and X Ma and ZH Qiao and HG Tang, TRIBOLOGY LETTERS, 71, 78 (2023). (DOI: 10.1007/s11249-023-01749-w) (abstract)

Roadmap on measurement technologies for next generation structural health monitoring systems, S Laflamme and F Ubertini and A Di Matteo and A Pirrotta and M Perry and YG Fu and J Li and H Wang and T Hoang and B Glisic and LJ Bond and M Pereira and YN Shu and KJ Loh and Y Wang and SQ Ding and XY Wang and X Yu and BG Han and Y Goldfeld and D Ryu and R Napolitano and F Moreu and G Giardina and P Milillo, MEASUREMENT SCIENCE AND TECHNOLOGY, 34, 093001 (2023). (DOI: 10.1088/1361-6501/acd135) (abstract)

Structure and thermodynamics of liquid ruthenium and ruthenium-based alloys from ab initio and classical molecular dynamics with embedded atom model potentials, A Ayadim and L Levrel and S Amokrane, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 065001 (2023). (DOI: 10.1088/1361-651X/acda50) (abstract)

Atomic simulation of the effect of supersonic fine particle bombardment process parameters on the mechanical properties of polycrystalline ? -TiAl alloy, ZL Yu and H Cao and BC Zhou and JH Liu and RC Feng and JQ Wang and WL Yang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 065003 (2023). (DOI: 10.1088/1361-651X/acddff) (abstract)

Unexpected Nonmonotonic Dependence of Phononic Friction on Biaxial Strain Between MoS2 Layers, Y Dong and YS Ding and ZY Rui and WB Hui and FM Lian, TRIBOLOGY LETTERS, 71, 80 (2023). (DOI: 10.1007/s11249-023-01752-1) (abstract)

Artificial neural network potentials for mechanics and fracture dynamics of two-dimensional crystals *, GS Jung and H Myung and S Irle, MACHINE LEARNING-SCIENCE AND TECHNOLOGY, 4, 035001 (2023). (DOI: 10.1088/2632-2153/accd45) (abstract)

Elastic anisotropy and its temperature dependence for cubic crystals revealed by molecular dynamics simulations, HJ Mei and FF Wang and JF Li and LT Kong, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 065013 (2023). (DOI: 10.1088/1361-651X/ace541) (abstract)

Efficient generation of stable linear machine-learning force fields with uncertainty-aware active learning, V Briganti and A Lunghi, MACHINE LEARNING-SCIENCE AND TECHNOLOGY, 4, 035005 (2023). (DOI: 10.1088/2632-2153/ace418) (abstract)

Cyclic-polymer grafted colloids in spherical confinement: insights for interphase chromosome organization, J Paturej and A Erbas, PHYSICAL BIOLOGY, 20, 056004 (2023). (DOI: 10.1088/1478-3975/ace750) (abstract)

Insights of the Ultralow Wear and Low Friction of Carbon Fiber Reinforced PTFE in Inert Trace Moisture Environment, P Johansson and R Elo and VF Naeini and P Marklund and M Björling and YJ Shi, TRIBOLOGY LETTERS, 71, 100 (2023). (DOI: 10.1007/s11249-023-01770-z) (abstract)

Diffusion-Driven Frictional Aging in Silicon Carbide, EM Nordhagen and HA Sveinsson and A Malthe-Sorenssen, TRIBOLOGY LETTERS, 71, 95 (2023). (DOI: 10.1007/s11249-023-01762-z) (abstract)

Atomic simulation for the effect of nano-cutting parameters on the 3D surface morphology of polycrystalline ?-TiAl alloy, ZT Guo and H Cao and R Fu and ZL Yu and BC Zhou and HY Li and JH Liu and RC Feng, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 065017 (2023). (DOI: 10.1088/1361-651X/acea3c) (abstract)

Roadmap on electronic structure codes in the exascale era, V Gavini and S Baroni and V Blum and DR Bowler and A Buccheri and JR Chelikowsky and S Das and W Dawson and P Delugas and M Dogan and C Draxl and G Galli and L Genovese and P Giannozzi and M Giantomassi and X Gonze and M Govoni and F Gygi and A Gulans and JM Herbert and S Kokott and TD Kühne and KH Liou and T Miyazaki and P Motamarri and A Nakata and JE Pask and C Plessl and LE Ratcliff and RM Richard and M Rossi and R Schade and M Scheffler and O Schütt and P Suryanarayana and M Torrent and L Truflandier and TL Windus and QM Xu and VWZ Yu and D Perez, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 063301 (2023). (DOI: 10.1088/1361-651X/acdf06) (abstract)

Defect formation mechanisms in metal nanowire under cyclic loading: a molecular dynamics study, A Kubo and E Kawai and T Sumigawa and H Shima and Y Umeno, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 065020 (2023). (DOI: 10.1088/1361-651X/acea3b) (abstract)

Interfacial Thermal Transport of Carbon Nanotube on the Substrate, J Chen and BY Hu and ZL Wang, INTERNATIONAL JOURNAL OF THERMOPHYSICS, 44, 136 (2023). (DOI: 10.1007/s10765-023-03244-9) (abstract)

Microscopic thermal characteristics of parallelly arranged nanowires in a liquid: the role of interface thermal resistance, solid-like liquid layer, and the restricted phonon transport, C Somarathna and N Samaraweera and S Jayasekara and K Perera, PHYSICA SCRIPTA, 98, 095405 (2023). (DOI: 10.1088/1402-4896/ace860) (abstract)

Effect of Frenkel pairs on the tensile and shock compression strength of multi-elemental alloys, SK Singh and A Parashar, PHYSICA SCRIPTA, 98, 095939 (2023). (DOI: 10.1088/1402-4896/aceec2) (abstract)

A novel coarse-grained modeling and simulation for the microstructure evolution of ferrofluids, PH Zhao and TX Du and YX Zeng and ZW Pan and N Ma and JM Zhao and XF Dong, SMART MATERIALS AND STRUCTURES, 32, 095034 (2023). (DOI: 10.1088/1361-665X/acef80) (abstract)

Dynamic magnetic properties of magnetosomes, PJ Camp, SMART MATERIALS AND STRUCTURES, 32, 095030 (2023). (DOI: 10.1088/1361-665X/aceed8) (abstract)

Penetration resistance of graphene oxide/epoxy resin coating-A molecular dynamics investigation, X Li and ZC Zhang and YJ Wang, JOURNAL OF MOLECULAR MODELING, 29, 283 (2023). (DOI: 10.1007/s00894-023-05691-5) (abstract)

Reactive molecular dynamics simulations on the decomposition process of 1,3,5-trinitro-1,3,5-triazine crystal under high temperatures and pressure, ZJ Sun and H Li and WH Zhu, JOURNAL OF MOLECULAR MODELING, 29, 292 (2023). (DOI: 10.1007/s00894-023-05656-8) (abstract)

Nanoscale friction behavior and deformation during copper chemical mechanical polishing process, TTB Ngo and VT Nguyen and TH Fang, JOURNAL OF MOLECULAR MODELING, 29, 293 (2023). (DOI: 10.1007/s00894-023-05699-x) (abstract)

Giant Atomic Swirl in Graphene Bilayers with Biaxial Heterostrain, F Mesple and NR Walet and GT de Laissardiere and F Guinea and D Dosenovic and H Okuno and C Paillet and A Michon and C Chapelier and VT Renard, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202306312) (abstract)

Molecular dynamics simulation-based study of single-crystal 3C-SiC nano-indentation with water film, ZZ Ou and WL Wu and HF Dai, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 129, 658 (2023). (DOI: 10.1007/s00339-023-06929-y) (abstract)

The computational study of crack growth process in defected polymethyl methacrylate/hydroxyapatite composite beam: peridynamic simulation, S Akhlaghi-Fard and KH Safari and MM Mashhadi and MM Kheirikhah, PHYSICA SCRIPTA, 98, 095959 (2023). (DOI: 10.1088/1402-4896/acf080) (abstract)

Estimating Gibbs free energies via isobaric-isothermal flows, P Wirnsberger and B Ibarz and G Papamakarios, MACHINE LEARNING-SCIENCE AND TECHNOLOGY, 4, 035039 (2023). (DOI: 10.1088/2632-2153/acefa8) (abstract)

Phonon Focusing Effect in an Atomic Level Triangular Structure, JH Jiang and S Lu and J Chen, CHINESE PHYSICS LETTERS, 40, 096301 (2023). (DOI: 10.1088/0256-307X/40/9/096301) (abstract)

Molecular Dynamics Simulation of Polyacrylamide Adsorption on Calcite, KY Hue and JH Lew and MMM Thant and OK Matar and PF Luckham and EA Mueller, MOLECULES, 28, 6367 (2023). (DOI: 10.3390/molecules28176367) (abstract)

Development of the reactive force field and silicon dry/wet oxidation process modeling, J Noaki and S Numazawa and J Jeon and S Kochi, NPJ COMPUTATIONAL MATERIALS, 9, 161 (2023). (DOI: 10.1038/s41524-023-01112-6) (abstract)

Study of In-Plane and Interlayer Interactions During Aluminum Fluoride Intercalation in Graphite: Implications for the Development of Rechargeable Batteries, SJ Rodríguez and AE Candia and I Stankovic and MCGP Passeggi and GD Ruano, ACS APPLIED NANO MATERIALS, 6, 16977-16985 (2023). (DOI: 10.1021/acsanm.3c03120) (abstract)

Water-Aluminum Interaction as Driving Force of Linde Type A Aluminophosphate Hydration, A Hubman and J Volavsek and T Urbic and NZ Logar and F Merzel, NANOMATERIALS, 13, 2387 (2023). (DOI: 10.3390/nano13172387) (abstract)

Effect of solute atom gradient segregation structure and twin spacing on mechanical properties of nanotwin Cu-Ag alloy, QY Tang and F Zhang and YR Zhi and FT Li and DY Wang and L Yang, JOURNAL OF NANOPARTICLE RESEARCH, 25, 192 (2023). (DOI: 10.1007/s11051-023-05842-y) (abstract)

Unraveling Anisotropy in Crystalline Orientation under Shock-Induced Dynamic Responses in High-Entropy Alloy Co25Ni25Fe25Al7.5Cu17.5 , YC Wu and JL Shao, NANOMATERIALS, 13, 2446 (2023). (DOI: 10.3390/nano13172446) (abstract)

A Molecular Dynamics Study on the Dislocation-Precipitate Interaction in a Nickel Based Superalloy during the Tensile Deformation, CF Wan and LG Sun and HL Qin and ZN Bi and DF Li, MATERIALS, 16, 6140 (2023). (DOI: 10.3390/ma16186140) (abstract)

Interactive molecular dynamics in virtual reality for modelling materials and catalysts, J Crossley-Lewis and J Dunn and C Buda and GJ Sunley and AM Elena and IT Todorov and CW Yong and DR Glowacki and AJ Mulholland and NL Allan, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 125, 108606 (2023). (DOI: 10.1016/j.jmgm.2023.108606) (abstract)

An artificial neural network potential for uranium metal at low pressures, MS Hao and PF Guan, CHINESE PHYSICS B, 32, 098401 (2023). (DOI: 10.1088/1674-1056/acd8a4) (abstract)

Order-Disorder Phase Transition and Ionic Conductivity in a Li2B12H12 Solid Electrolyte, AP Maltsev and IV Chepkasov and AR Oganov, ACS APPLIED MATERIALS & INTERFACES, 15, 42511-42519 (2023). (DOI: 10.1021/acsami.3c07242) (abstract)

Enhancing ion transport in nanofluidic systems through counter-charged nanochannels, L Zhou and DC Shi and SJ Lin and YG Zhou and ZG Li, PHYSICS OF FLUIDS, 35, 092001 (2023). (DOI: 10.1063/5.0167203) (abstract)

Designing phosphazene-derivative electrolyte matrices to enable high- voltage lithium metal batteries for extreme working conditions, YF Meng and D Zhou and RL Liu and Y Wang and YF Gao and Y Wang and B Sun and FY Kang and M Armand and BH Li and GX Wang and D Aurbach, NATURE ENERGY, 8, 1023-1033 (2023). (DOI: 10.1038/s41560-023-01339-z) (abstract)

Effect of stepped Si (001) substrate on Cu thin film growth, M Lablali and H Mes-adi and A Eddiai and M Mazroui, SURFACE TOPOGRAPHY-METROLOGY AND PROPERTIES, 11, 035020 (2023). (DOI: 10.1088/2051-672X/acfb9b) (abstract)

Molecular Simulations of the Gas Diffusion through the Two-Dimensional Graphyne Membrane, DL Jin and T Zhang and M Guo and NH Wu and J Zhong, SEPARATIONS, 10, 499 (2023). (DOI: 10.3390/separations10090499) (abstract)

Nanoindentation Study of Calcium-Silicate-Hydrate Gel via Molecular Dynamics Simulations, H Yin and XF Wang and HF Qin and SJ Wang and K Cai, NANOMATERIALS, 13, 2578 (2023). (DOI: 10.3390/nano13182578) (abstract)

Molecular Dynamics Study of Crystallization Behavior in the Solid State of Zr-Cu Amorphous Alloys, S Cao and GY Liu and JK Huang and XQ Yu and YM Luo and D Fan, METALS, 13, 1571 (2023). (DOI: 10.3390/met13091571) (abstract)

High-throughput screening of amorphous polymers with high intrinsic thermal conductivity via automated physical feature engineering, X Huang and SL Ma and YW Wu and CY Wan and CY Zhao and H Wang and SH Ju, JOURNAL OF MATERIALS CHEMISTRY A, 11, 20539-20548 (2023). (DOI: 10.1039/d3ta03370h) (abstract)

An Updated Review on Developing Small Molecule Kinase Inhibitors Using Computer-Aided Drug Design Approaches, LW Li and ST Liu and B Wang and F Liu and S Xu and PR Li and Y Chen, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 24, 13953 (2023). (DOI: 10.3390/ijms241813953) (abstract)

Assessment of the Interatomic Potentials of Beryllium for Mechanical Properties, CZ Yang and B Wu and WM Deng and SZ Li and JF Jin and Q Peng, CRYSTALS, 13, 1330 (2023). (DOI: 10.3390/cryst13091330) (abstract)

Understanding continuous wave laser-induced chemical reactions at micro- and nano-diamond-glass interface under infrared excitation, P Zemojtel and A Olejniczak and R Tomala and B Cichy and L Radosinski and AFD Maia and O Bezkrovnyi and W Strek, MATERIALS RESEARCH EXPRESS, 10, 095601 (2023). (DOI: 10.1088/2053-1591/acf8af) (abstract)

Self-Assembly of Lipid Molecules under Shear Flows: A Dissipative Particle Dynamics Simulation Study, H Zhang and F Pan and SB Li, BIOMOLECULES, 13, 1359 (2023). (DOI: 10.3390/biom13091359) (abstract)

Adhesion Performance of Rubber Modified Asphalt in Chip Seal: A Molecular Dynamic Study, M Wu and ZP You and DZ Jin, MATERIALS, 16, 6324 (2023). (DOI: 10.3390/ma16186324) (abstract)

Atomic-Level Description of Chemical, Topological, and Surface Morphology Aspects of Oxide Film Grown on Polycrystalline Aluminum during Thermal Oxidation-Reactive Molecular Dynamics Simulations, ME Trybula and A Zydek and PA Korzhvayi and J Wojewoda-Budka, CRYSTALS, 13, 1376 (2023). (DOI: 10.3390/cryst13091376) (abstract)

Size effect on transverse free vibrations of ultrafine nanothreads, ZQ Zheng and H Li and Z Su and N Ding and X Xu and HF Zhan and LF Wang, CHINESE PHYSICS B, 32, 096202 (2023). (DOI: 10.1088/1674-1056/ace037) (abstract)

Tailoring flake size and chemistry to improve impact resistance of graphene oxide thin films, HL White and A Giuntoli and M Fermen-Coker and S Keten, CARBON, 215, 118382 (2023). (DOI: 10.1016/j.carbon.2023.118382) (abstract)

Kinetics of grain boundary migration in nanosized Al polycrystals, GB Bizana and LA Barrales-Mora, ACTA MATERIALIA, 206, 119261 (2023). (DOI: 10.1016/j.actamat.2023.119261) (abstract)

CO2 Capture and Release in Amine Solutions: To What Extent Can Molecular Simulations Help Understand the Trends?, CR Ma and F Pietrucci and W Andreoni, MOLECULES, 28, 6447 (2023). (DOI: 10.3390/molecules28186447) (abstract)

Xe Recovery from Nuclear Power Plants Off-Gas Streams: Molecular Simulations of Gas Permeation through DD3R Zeolite Membrane, BJ Bashmmakh and XY Wang and CJ Jameson and S Murad, MEMBRANES, 13, 768 (2023). (DOI: 10.3390/membranes13090768) (abstract)

Atomic-Scale Understanding on the Tribological Behavior of Amorphous Carbon Films under Different Contact Pressures and Surface Textured Shapes, Z Chen and NZ Du and XW Li and XB Wei and JQ Ding and SQ Lu and SJ Du and CA Feng and K Chen and DK Zhang and KR Lee, MATERIALS, 16, 6108 (2023). (DOI: 10.3390/ma16186108) (abstract)

Molecular force mechanism of hydrodynamics in clay nanopores, SJ Wei and YC Li and P Shen and YM Chen, JOURNAL OF ZHEJIANG UNIVERSITY-SCIENCE A, 24, 817-827 (2023). (DOI: 10.1631/jzus.A2200427) (abstract)

Fatigue Behavior of Cu-Zr Metallic Glasses under Cyclic Loading, NV Priezjev, METALS, 13, 1606 (2023). (DOI: 10.3390/met13091606) (abstract)

Molecular Dynamics Simulation of Tensile Deformation Behavior of Monocrystalline Ni and Its Alloys with Different Stacking Fault Energies, JJ Chen and YT Ding and YJ Ma and YB Gao and XM Wang, RARE METAL MATERIALS AND ENGINEERING, 52, 3198-3209 (2023). (abstract)

Molecular Insight into the Occurrence Characteristics of Deep Oil with Associated Gas Methane and the Displacement Resistance in Water Flooding in Nano-Pore Throat, LX Zhou and WM Wang and YG Yan and CE Zhao and JH Zhong and YQ Liu, PROCESSES, 11, 2529 (2023). (DOI: 10.3390/pr11092529) (abstract)

Multi-scale Friction Simulation and Experimental Verification of Carbon Nanotube-Reinforced PTFE Composites, C Liang and CG Shuai and X Yang and X Wang, TRIBOLOGY LETTERS, 71, 87 (2023). (DOI: 10.1007/s11249-023-01761-0) (abstract)

Controlling polymorph selection during nucleation by tuning the structure of metallic melts, Q Zhang and JJ Li and ZJ Wang and JC Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 25480-25491 (2023). (DOI: 10.1039/d3cp02837b) (abstract)

Reactant-induced dynamics of lithium imide surfaces during the ammonia decomposition process, MY Yang and U Raucci and M Parrinello, NATURE CATALYSIS, 6, 829-836 (2023). (DOI: 10.1038/s41929-023-01006-2) (abstract)

A Molecular Dynamics Simulation to Shed Light on the Mechanical Alloying of an Al-Zr Alloy Induced by Severe Plastic Deformation, AY Morkina and RI Babicheva and EA Korznikova and NA Enikeev and K Edalati and SV Dmitriev, METALS, 13, 1595 (2023). (DOI: 10.3390/met13091595) (abstract)

Atomistic insight into the shock-induced bubble collapse in water, S Rawat and N Mitra, PHYSICS OF FLUIDS, 35, 097114 (2023). (DOI: 10.1063/5.0158192) (abstract)

Dynamics of molecular collisions in air and its mean free path, DG Tsalikis and VG Mavrantzas and SE Pratsinis, PHYSICS OF FLUIDS, 35, 097131 (2023). (DOI: 10.1063/5.0166283) (abstract)

Numerical and experimental investigations for stripping mechanism of polyacrylate resin-based paint with a pulsed laser, HC Zhao and Q Zhang and GZ Ma and YL Qiao and HD Wang, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 129, 647 (2023). (DOI: 10.1007/s00339-023-06890-w) (abstract)

Atomistic analysis of the phase transformation and wear regimes of textured Wurtzite-SiC hexagonality using molecular dynamics simulation, TT Do and TH Fang, TRIBOLOGY INTERNATIONAL, 188, 108907 (2023). (DOI: 10.1016/j.triboint.2023.108907) (abstract)

Molecular modelling of graphene nanoribbons on the effect of porosity and oxidation on the mechanical and thermal properties, CS Ezquerro and M Laspalas and JMG Aznar and SC Ariza and A Chiminelli, JOURNAL OF MATERIALS SCIENCE, 58, 13295-13316 (2023). (DOI: 10.1007/s10853-023-08810-y) (abstract)

Atomistic Simulation of Self-Diffusion and Diffusion of Со along Symmetric Tilt Grain Boundaries 2110 in α-Ti, MG Urazaliev and ME Stupak and VV Popov, PHYSICS OF METALS AND METALLOGRAPHY, 124, 923-933 (2023). (DOI: 10.1134/S0031918X23601567) (abstract)

Atomistic Simulation of Plastic Deformations in Hydrogen-Saturated Two- Phase Al/θ' Bicrystals, PA Bezborodova and VS Krasnikov and AE Mayer, PHYSICS OF METALS AND METALLOGRAPHY, 124, 857-869 (2023). (DOI: 10.1134/S0031918X23601580) (abstract)

Computer Simulation of a Biphasic Catalytic Process in the Presence of Polymer Microgels, RA Gumerov and MV Anakhov and II Potemkin, DOKLADY PHYSICAL CHEMISTRY, 512, 141-147 (2023). (DOI: 10.1134/S0012501623600225) (abstract)

Theoretical Study of Formation of Hydrates from High-Concentration Metastable Solution of Carbon Dioxide in Water at Various Gas Concentrations, KV Gets and RK Zhdanov and YY Bozhko and OS Subbotin and VR Belosludov, JOURNAL OF ENGINEERING THERMOPHYSICS, 32, 502-507 (2023). (DOI: 10.1134/S1810232823030074) (abstract)

Toughening two dimensional materials through lattice disorder, WH Xie and XB Zhang and YJ Wei and HJ Gao, CARBON, 213, 118268 (2023). (DOI: 10.1016/j.carbon.2023.118268) (abstract)

Role of crystallographic orientation in material behaviour under nanoindentation: Molecular Dynamics study, A Kurgan and L Madej, MATERIALS SCIENCE-POLAND, 41, 18-26 (2023). (DOI: 10.2478/msp-2023-0032) (abstract)

Shock-induced melting and crystallization in titanium irradiated by ultrashort laser pulse, V Zhakhovsky and Y Kolobov and S Ashitkov and N Inogamov and I Nelasov and S Manokhin and V Khokhlov and D Ilnitsky and Y Petrov and A Ovchinnikov and O Chefonov and D Sitnikov, PHYSICS OF FLUIDS, 35, 096104 (2023). (DOI: 10.1063/5.0165622) (abstract)

Unveiling phonon frequency-dependent mechanism of heat transport across stacking fault in silicon carbide, F Wang and YD Sun and Y Zou and B Xu and BQ Fu, CHINESE PHYSICS B, 32, 096301 (2023). (DOI: 10.1088/1674-1056/acdfc0) (abstract)

Analysis of the vibrational characteristics of diamane nanosheet based on the Kirchhoff plate model and atomistic simulations, ZQ Zheng and FY Deng and Z Su and HF Zhan and LF Wang, DISCOVER NANO, 18, 108 (2023). (DOI: 10.1186/s11671-023-03887-5) (abstract)

Goldilocks Energy Minimum: Peptide-Based Reversible Aggregation and Biosensing, W Yim and M Retout and AA Chen and CX Ling and L Amer and ZC Jin and YC Chang and S Chavez and K Barrios and B Lam and Z Li and JJ Zhou and LY Shi and TA Pascal and JV Jokerst, ACS APPLIED MATERIALS & INTERFACES, 15, 42293-42303 (2023). (DOI: 10.1021/acsami.3c09627) (abstract)

Molecular dynamic simulations of Ti-6Al and Fe-12Cr alloys for their heat transfer and oxygen transport behaviors, RC Sun and GB Mi and X Huang and N Sui, MODERN PHYSICS LETTERS B, 2350263 (2023). (DOI: 10.1142/S0217984923502639) (abstract)

Flow behavior and crystallization of supercritical carbon dioxide in nanochannels: Insights from molecular dynamics simulations, Z Liu and H Chen and ZJ Lu and SW Yin and LC Bai, JOURNAL OF CO2 UTILIZATION, 75, 102576 (2023). (DOI: 10.1016/j.jcou.2023.102576) (abstract)

Molecular dynamic simulation of the influence of layer charge characteristics on the anisotropic elastic properties of hydrated montmorillonites, XY Wang and TC Han and LY Fu, CHEMICAL PHYSICS, 575, 112058 (2023). (DOI: 10.1016/j.chemphys.2023.112058) (abstract)

Spin-lattice-dynamics analysis of magnetic properties of iron under compression, G dos Santos and R Meyer and D Tramontina and EM Bringa and HM Urbassek, SCIENTIFIC REPORTS, 13, 14282 (2023). (DOI: 10.1038/s41598-023-41499-2) (abstract)

Prediction of the surface chemistry of calcium aluminosilicate glasses, SM Ramsheh and M Turchi and S Perera and AM Schade and DV Okhrimenko and SLS Stipp and M Solvang and TR Walsh and MP Andersson, JOURNAL OF NON-CRYSTALLINE SOLIDS, 620, 122597 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122597) (abstract)

Micromechanics of cleavage fracture and the associated tongue formation in ferritic steel, RK Barik and S Biswal and KK Bhandari and A Ghosh and D Chakrabarti, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 885, 145616 (2023). (DOI: 10.1016/j.msea.2023.145616) (abstract)

Understanding the boron rejection of cation intercalated multilayered graphene oxide (GO) membrane in reverse osmosis (RO) process: A molecular dynamics study, PR Reddy and A Kumar and KA Reddy, JOURNAL OF MOLECULAR LIQUIDS, 389, 122817 (2023). (DOI: 10.1016/j.molliq.2023.122817) (abstract)

Self-ion irradiation of high purity iron: Unveiling plasticity mechanisms through nanoindentation experiments and large-scale atomistic simulations, K Mulewska and FJ Dominguez-Gutierrez and D Kalita and J Byggmaestar and GY Wei and W Chrominski and S Papanikolaou and MJ Alava and L Kurpaska and J Jagielski, JOURNAL OF NUCLEAR MATERIALS, 586, 154690 (2023). (DOI: 10.1016/j.jnucmat.2023.154690) (abstract)

Defect properties of a body-centered cubic equiatomic TiVZrTa high- entropy alloy from atomistic simulations, YL Li and WJ Qiang, JOURNAL OF PHYSICS-CONDENSED MATTER, 35, 345701 (2023). (DOI: 10.1088/1361-648X/acd62d) (abstract)

Structural Dynamics Descriptors for Metal Halide Perovskites, X Liang and J Klarbring and WJ Baldwin and ZZ Li and G Csányi and A Walsh, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 19141-19151 (2023). (DOI: 10.1021/acs.jpcc.3c03377) (abstract)

Strengthening mechanism and plasticity deformation of crystalline/amorphous Cu3Fe/Fe3Cu nanolayered composite, C Yang and YC Liang and LL Zhou and Z Tian and Q Chen and YF Mo, PHYSICA B-CONDENSED MATTER, 668, 415269 (2023). (DOI: 10.1016/j.physb.2023.415269) (abstract)

An experimental and molecular dynamics study on the formation of low- energy grain boundaries induced by grain rotation during rapid solidification, NJ Wang and YX Zhang and Y Wang and F Fang and TM Wu and L Chen and J Kang and GD Wang and G Yuan, MATERIALS LETTERS, 352, 135116 (2023). (DOI: 10.1016/j.matlet.2023.135116) (abstract)

Nanoscale Investigation of Bubble Nucleation and Boiling on Random Rough Surfaces, Q Cao and ZR Li and Z Cui, LANGMUIR, 39, 12754-12761 (2023). (DOI: 10.1021/acs.langmuir.3c01483) (abstract)

Structure of the Hexadecane Rotator Phase: Combination of X-ray Spectra and Molecular Dynamics Simulation, SA Burrows and EE Lin and D Cholakova and S Richardson and SK Smoukov, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 7772-7784 (2023). (DOI: 10.1021/acs.jpcb.3c02027) (abstract)

An approach using molecular dynamics to connect biomaterials with solar systems to increase the amount of renewable energy: Application in built environments, Huhemandula and WH Ji and YH Tao, ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS, 156, 467-474 (2023). (DOI: 10.1016/j.enganabound.2023.08.029) (abstract)

Diffusion and incidence of helium on tungsten surface, JL Wang and JM Guo and BL He and DP Liu and XD Pan and XC Li and GN Luo, JOURNAL OF NUCLEAR MATERIALS, 586, 154689 (2023). (DOI: 10.1016/j.jnucmat.2023.154689) (abstract)

Simulated surface diffusion in nanoporous gold and its dependence on surface curvature, CM Winkeljohn and S Shahriar and E Seker and JK Mason, COMPUTATIONAL MATERIALS SCIENCE, 230, 112430 (2023). (DOI: 10.1016/j.commatsci.2023.112430) (abstract)

Strengthening mechanism of Ni-Cu nanotwins with void under different tensile directions based on Molecular Dynamics simulation, YC Liu and YC Liang and LL Zhou and TH Gao and Q Chen and ZA Tian, PHYSICA B-CONDENSED MATTER, 668, 415259 (2023). (DOI: 10.1016/j.physb.2023.415259) (abstract)

Excellent impact resistance of multilayer metallic glass films subjected to micro-ballistic impact by overcoming dynamic size effects, YJ Cheng and JL Dong and YD Shen and FC Li and Q An and MQ Jiang and YH Liu and CG Huang and WA Goddard and XQ Wu, EXTREME MECHANICS LETTERS, 63, 102067 (2023). (DOI: 10.1016/j.eml.2023.102067) (abstract)

Atom-centered machine-learning force field package, L Li and RA Ciufo and JY Lee and C Zhou and B Lin and JY Cho and N Katyal and G Henkelman, COMPUTER PHYSICS COMMUNICATIONS, 292, 108883 (2023). (DOI: 10.1016/j.cpc.2023.108883) (abstract)

Understanding the sources of mercury release from coal: A combined experimental and molecular simulation study, J Wu and WQ Xie and JQ Tan and LF Liu, JOURNAL OF HAZARDOUS MATERIALS, 460, 132429 (2023). (DOI: 10.1016/j.jhazmat.2023.132429) (abstract)

Resonance with surface waves induces forbidden velocity bands in dislocation glide, T Duong and MJ Demkowicz, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 180, 105422 (2023). (DOI: 10.1016/j.jmps.2023.105422) (abstract)

Thermal conductivity of fivefold twinned silicon-germanium heteronanowires, ZY Zhou and JC Zeng and ZX Song and YW Lin and Q Shi and YC Hao and YQ Fu and ZS Zhang and JY Wu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 25368-25376 (2023). (DOI: 10.1039/d3cp02926c) (abstract)

Investigation of Mechanical Properties of Quartz and Illite in Shale Using Molecular Dynamics Simulation, S Liang and MY Gao and S Sun and YK Liu and WX Li and JK Wang and JM Wang and CF Yin, NATURAL RESOURCES RESEARCH, 32, 2945-2963 (2023). (DOI: 10.1007/s11053-023-10251-y) (abstract)

Suppressed Size Effect in Nanopillars with Hierarchical Microstructures Enabled by Nanoscale Additive Manufacturing, WX Zhang and Z Li and RQ Dang and TT Tran and RA Gallivan and HJ Gao and JR Greer, NANO LETTERS, 23, 8162-8170 (2023). (DOI: 10.1021/acs.nanolett.3c02309) (abstract)

Effect of Flexibility in Molecular Simulations of Carbon Dioxide Adsorption and Diffusion in a Cuprous Triazolate Framework, T Baucom and S Budhathoki and JA Steckel, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 17524-17531 (2023). (DOI: 10.1021/acs.jpcc.3c03012) (abstract)

Plastic deformation mechanism and defect patterning under nanoindentation in medium entropy alloy CoCrNi, LY Zhu and XQ Zhang and WR Jian and ZC Xie and XH Yao, JOURNAL OF ALLOYS AND COMPOUNDS, 968, 171734 (2023). (DOI: 10.1016/j.jallcom.2023.171734) (abstract)

He atoms diffusion and aggregation in Li2TiO3: A molecular dynamics study, LF Zhou and L He and DY Yang and YH Li, NUCLEAR ENGINEERING AND DESIGN, 413, 112567 (2023). (DOI: 10.1016/j.nucengdes.2023.112567) (abstract)

Complex coupling between surface charge and thermo-osmotic phenomena, M Ouadfel and M De San Féliciano and C Herrero and S Merabia and L Joly, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 24321-24331 (2023). (DOI: 10.1039/d3cp03083k) (abstract)

Steric effects in induced-charge electro-osmosis for strong electric fields, JG Wang and DR Ladiges and I Srivastava and SP Carney and AJ Nonaka and AL Garcia and JB Bell, PHYSICAL REVIEW FLUIDS, 8, 083702 (2023). (DOI: 10.1103/PhysRevFluids.8.083702) (abstract)

From molecular sieving to gas effusion through nanoporous 2D graphenes: Comparison between analytical predictions and molecular simulations, J Guo and G Galliero and R Vermorel, JOURNAL OF CHEMICAL PHYSICS, 159, 084701 (2023). (DOI: 10.1063/5.0161980) (abstract)

Confined behavior of nanodroplets under electric field: A molecular dynamics simulation study, DD Liu and LJ Li and QQ Cao and FL Huang and ZY Piao, NUMERICAL HEAT TRANSFER PART A-APPLICATIONS (2023). (DOI: 10.1080/10407782.2023.2251094) (abstract)

Chemical evolution in nitrogen shocked beyond the molecular stability limit, RK Lindsey and S Bastea and Y Lyu and S Hamel and N Goldman and LE Fried, JOURNAL OF CHEMICAL PHYSICS, 159, 084502 (2023). (DOI: 10.1063/5.0157238) (abstract)

Combustion of Al Nanoparticles Coated with Nitrocellulose/Ethanol/Ether Molecules by Equilibrium Molecular Dynamics Simulations, Y Chu and L Wang and PA Liu and PH Sui, ACS OMEGA, 8, 32712-32728 (2023). (DOI: 10.1021/acsomega.3c03547) (abstract)

Investigation of N Migration during Municipal Sludge/Coal Co-Pyrolysis via ReaxFF Molecular Dynamics, T Xu and DK Hong and CB Wang and Y Zhang and YH Li, ENERGY & FUELS, 37, 12776-12787 (2023). (DOI: 10.1021/acs.energyfuels.3c01762) (abstract)

Nanoscale phenomena during wetting of copper on nickel-based superalloy: A molecular dynamics study, JY Chen and J Nokelainen and B Barbiellini and HK Yeddu, COMPUTATIONAL MATERIALS SCIENCE, 230, 112453 (2023). (DOI: 10.1016/j.commatsci.2023.112453) (abstract)

Molecular dynamics study of surface binding energy and sputtering in W-V alloys, XL Li and X Zhang and YH Xu and GJ Lei and SQ Liu and H Li and ZL Cui and YQ Zhu and J Hu and SF Geng and XC Chen and HF Liu and XQ Wang and J Huang and H Liu and J Cheng and JF Shen and H Lan and CJ Tang, FUSION ENGINEERING AND DESIGN, 195, 113971 (2023). (DOI: 10.1016/j.fusengdes.2023.113971) (abstract)

Nanoscale friction at the quartz-quartz/kaolinite interface, PC Wei and Y Xiong and YY Zheng and A Zaoui and ZY Yin and WW Niu, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 676, 132296 (2023). (DOI: 10.1016/j.colsurfa.2023.132296) (abstract)

Melting and solidification analysis of paraffin phase change material in a circular space, molecular dynamics simulation, KR Mousavian and A Jahangiri and M Ameri and G Ahmadi, ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS, 156, 455-466 (2023). (DOI: 10.1016/j.enganabound.2023.08.033) (abstract)

The effect of screw dislocation on Helium Bubble growth in Tungsten: molecular dynamic simulation study, ZX Wang and HX Xie and GH Lu, COMPUTATIONAL MATERIALS SCIENCE, 230, 112457 (2023). (DOI: 10.1016/j.commatsci.2023.112457) (abstract)

Coarse-grained molecular simulation of the role of curing rates on the structure and strength of polyurea, MH Liu and JL Ye and J Oswald, COMPUTATIONAL MATERIALS SCIENCE, 230, 112428 (2023). (DOI: 10.1016/j.commatsci.2023.112428) (abstract)

Universal and interpretable classification of atomistic structural transitions via unsupervised graph learning, B Aroboto and SH Chen and T Hsu and BC Wood and Y Jiao and J Chapman, APPLIED PHYSICS LETTERS, 123, 094103 (2023). (DOI: 10.1063/5.0156682) (abstract)

Investigating the mechanical properties of perfect and defective ψ-graphene: A molecular dynamics simulation, A Farzin and M Etemadi and S Mehran and S Rouhi, MATERIALS TODAY COMMUNICATIONS, 37, 106908 (2023). (DOI: 10.1016/j.mtcomm.2023.106908) (abstract)

Staged Training of Machine-Learning Potentials from Small to Large Surface Unit Cells: Efficient Global Structure Determination of the RuO2(100)-c(2 x 2) Reconstruction and (410) Vicinal, Y Lee and J Timmermann and C Panosetti and C Scheurer and K Reuter, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 17599-17608 (2023). (DOI: 10.1021/acs.jpcc.3c04049) (abstract)

Activation of atomic transport via vibrational coupling-induced force fluctuations, Y Noh and NR Aluru, APPLIED PHYSICS LETTERS, 123, 091601 (2023). (DOI: 10.1063/5.0160780) (abstract)

Insights into radiation resistance of titanium alloys from displacement cascade simulations, A Roy and DJ Senor and DJ Edwards and AM Casella and R Devanathan, JOURNAL OF NUCLEAR MATERIALS, 586, 154695 (2023). (DOI: 10.1016/j.jnucmat.2023.154695) (abstract)

PANNA 2.0: Efficient neural network interatomic potentials and new architectures, F Pellegrini and R Lot and Y Shaidu and E Küçükbenli, JOURNAL OF CHEMICAL PHYSICS, 159, 084117 (2023). (DOI: 10.1063/5.0158075) (abstract)

MLIP-3: Active learning on atomic environments with moment tensor potentials, E Podryabinkin and K Garifullin and A Shapeev and I Novikov, JOURNAL OF CHEMICAL PHYSICS, 159, 084112 (2023). (DOI: 10.1063/5.0155887) (abstract)

Fracture strength and failure mechanism of graphene-containing grain boundaries and pores, SW Wang and C Zhang and SH Chen and ZL Peng, NANOTECHNOLOGY, 34, 355702 (2023). (DOI: 10.1088/1361-6528/acda3f) (abstract)

Lithium partition and isotopic fractionation for cation exchange in clay: Insights from molecular simulations, Q Li and XC Lu and M Chen and LH Zhang and YX Cheng and XD Liu and Z Yin, GEOCHIMICA ET COSMOCHIMICA ACTA, 358, 148-161 (2023). (DOI: 10.1016/j.gca.2023.07.024) (abstract)

Study the growth mechanism of AgNi nanoparticles by surface diffusion, M Gao and DD Wen and GQ Cao and YW Zhang and YH Deng and JH Hu, APPLIED SURFACE SCIENCE, 640, 158286 (2023). (DOI: 10.1016/j.apsusc.2023.158286) (abstract)

Predicting elastic and plastic properties of small iron polycrystals by machine learning, M Minkowski and L Laurson, SCIENTIFIC REPORTS, 13, 13977 (2023). (DOI: 10.1038/s41598-023-40974-0) (abstract)

Evolution of the shape and microstructure of body-centered cubic seeds during Cu melt solidification, T Zhou and YQ Wu and JL You, CHEMICAL PHYSICS LETTERS, 829, 140771 (2023). (DOI: 10.1016/j.cplett.2023.140771) (abstract)

Molecular dynamics study of mechanical deformation in cesium lead halide perovskites, AA Cheenady and K Rajan, PHYSICAL REVIEW MATERIALS, 7, 083604 (2023). (DOI: 10.1103/PhysRevMaterials.7.083604) (abstract)

Modified embedded atom method interatomic potential for FCC ?-cerium, DG Kizzire and AD Greenhalgh and ML Neveau and CM Pekol and MJ Thompson and O Rios and DJ Keffer, COMPUTATIONAL MATERIALS SCIENCE, 230, 112454 (2023). (DOI: 10.1016/j.commatsci.2023.112454) (abstract)

Mechanical characteristics and deformation behavior of Al polycrystal reinforced with SiC particles, XT Vu and VH Nguyen and TV Tran and QM Nguyen and DQ Doan, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 183, 111617 (2023). (DOI: 10.1016/j.jpcs.2023.111617) (abstract)

Reactive molecular dynamics simulations on the mechanism of the different protection methods of KAPTON during atomic oxygen impact, DH Wei and FL Zeng and JZ Cui, COMPUTATIONAL MATERIALS SCIENCE, 230, 112438 (2023). (DOI: 10.1016/j.commatsci.2023.112438) (abstract)

Faster and safer evacuations induced by closed vestibules, IM Sticco and GA Frank and CO Dorso, SIMULATION MODELLING PRACTICE AND THEORY, 128, 102818 (2023). (DOI: 10.1016/j.simpat.2023.102818) (abstract)

Spontaneous formation of MoS2 nanoscrolls from flat monolayers with sulfur vacancies: a molecular dynamics investigation, RH Yang and H Ye and NZ Sun and WJ Liu, NANOSCALE, 15, 15427-15434 (2023). (DOI: 10.1039/d3nr03407k) (abstract)

The role of atomistic processes in growth of Cu-Ni metallic/bimetallic nanoparticles, E Ilker and M Konuk and M Madran and M Gökçen and I Göksal and S Durukanoglu, COMPUTATIONAL MATERIALS SCIENCE, 230, 112429 (2023). (DOI: 10.1016/j.commatsci.2023.112429) (abstract)

Self-powered H2 generation implemented by hydrazine oxidation assisting hybrid electrochemical cell, X Liu and W Sun and X Hu and JX Chen and ZH Wen, CHEMICAL ENGINEERING JOURNAL, 474, 145355 (2023). (DOI: 10.1016/j.cej.2023.145355) (abstract)

Locality in amino-acid based imidazolium ionic liquids, WB Dong and V Alizadeh and J Blasius and L Wylie and L Dick and ZJ Fan and B Kirchner, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 24678-24685 (2023). (DOI: 10.1039/d3cp02671j) (abstract)

Understanding Rapid PET Degradation via Reactive Molecular Dynamics Simulation and Kinetic Modeling, SM Ma and CL Zou and TY Chen and JA Paulson and LC Lin and BR Bakshi, JOURNAL OF PHYSICAL CHEMISTRY A, 127, 7323-7334 (2023). (DOI: 10.1021/acs.jpca.3c03717) (abstract)

Atomistic study of hydrogen diffusion in presence of defects in bcc and fcc iron, D Smirnova and S Starikov, COMPUTATIONAL MATERIALS SCIENCE, 230, 112433 (2023). (DOI: 10.1016/j.commatsci.2023.112433) (abstract)

Block Chemistry for Accurate Modeling of Epoxy Resins, M Livraghi and S Pahi and P Nowakowski and DM Smith and CR Wick and AS Smith, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 7648-7662 (2023). (DOI: 10.1021/acs.jpcb.3c04724) (abstract)

Effect of gas cluster species on crater formation for fused silica, IV Nikolaev and PV Stishenko and VV Yakovlev and NG Korobeishchikov, JOURNAL OF NON-CRYSTALLINE SOLIDS, 619, 122590 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122590) (abstract)

Gradient network architecture design induced strain delocalization and delayed failure in metallic glass matrix composites, JC Zhang and M Zhang and XY Wang and M Li, SCRIPTA MATERIALIA, 237, 115721 (2023). (DOI: 10.1016/j.scriptamat.2023.115721) (abstract)

Mixed Ionic-Electronic Transport for PEDOT:PSS-Based Zero-Gated Organic Electrochemical Transistors Using Impedance Spectroscopy and Micro-Raman Imaging, M Romero and D Mombrú and F Pignanelli and R Faccio and AW Mombrú, ACS APPLIED ELECTRONIC MATERIALS (2023). (DOI: 10.1021/acsaelm.3c00655) (abstract)

Hydrogen retention and affecting factors in rolled tungsten: Thermal desorption spectra and molecular dynamics simulations, HY Chen and L Wang and F Peng and Q Xu and YX Xiong and SJ Zhao and K Tokunaga and ZG Wu and Y Ma and PQ Chen and LM Luo and YC Wu, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 48, 30522-30531 (2023). (DOI: 10.1016/j.ijhydene.2023.03.151) (abstract)

The effects of hydrogen and vacancy on the tensile deformation behavior of S3 symmetric tilt grain boundaries in pure fe, RS Wang and L Cheng and CC Yin and WJ Lou and KM Wu, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 48, 30930-30948 (2023). (DOI: 10.1016/j.ijhydene.2023.04.186) (abstract)

Determination of cooperatively rearranging regions in a binary glass former, T Mizuguchi and T Odagaki, JOURNAL OF PHYSICS-CONDENSED MATTER, 35, 334003 (2023). (DOI: 10.1088/1361-648X/acd50c) (abstract)

Boron nitride nanotube peapods at ultrasonic velocity impacts: a fully atomistic molecular dynamics investigation, JM De Sousa and LD Machado and CF Woellner and M Medina and PAS Autreto and DS Galvao, JOURNAL OF PHYSICS-CONDENSED MATTER, 35, 335701 (2023). (DOI: 10.1088/1361-648X/acd50b) (abstract)

Implications of phonon anisotropy on thermal conductivity of fluorite oxides, S Adnan and MM Jin and MS Bryan and ME Manley and DH Hurley and M Khafizov, JOURNAL OF PHYSICS-CONDENSED MATTER, 35, 335702 (2023). (DOI: 10.1088/1361-648X/acd5a1) (abstract)

A Reactive Molecular Dynamics Investigation of Nanoparticle Interactions in Hydrocarbon Combustion, MS Ahmad and EM Kritikos and A Giusti, COMBUSTION SCIENCE AND TECHNOLOGY, 195, 3281-3295 (2023). (DOI: 10.1080/00102202.2023.2240451) (abstract)

Mechanical behavior of reactive Al/Ni multilayers by molecular dynamics simulations, F Schwarz and R Spolenak, PHYSICAL REVIEW MATERIALS, 7, 083603 (2023). (DOI: 10.1103/PhysRevMaterials.7.083603) (abstract)

Correlated anharmonicity and dynamic disorder control carrier transport in halide perovskites, MJ Schilcher and DJ Abramovitch and MZ Mayers and LZ Tan and DR Reichman and DA Egger, PHYSICAL REVIEW MATERIALS, 7, L081601 (2023). (DOI: 10.1103/PhysRevMaterials.7.L081601) (abstract)

Compression and Ordering of Hollow Microgels in Monolayers Formed at Liquid-Liquid Interfaces, NV Bushuev and RA Gumerov and AA Rudov and II Potemkin, LANGMUIR, 39, 12420-12429 (2023). (DOI: 10.1021/acs.langmuir.3c01648) (abstract)

Investigating the Behavior of Various Lubrication Regimes under Dynamic Conditions Using Nonequilibrium Molecular Dynamics, PC Wei and P Gao and JL Yang and W Pu, LANGMUIR, 39, 12365-12383 (2023). (DOI: 10.1021/acs.langmuir.3c01468) (abstract)

High temperature viscoplastic deformation behavior of sintered nanocopper paste used in power electronics packaging: Insights from constitutive and multi-scale modelling, D Hu and C Qian and X Liu and LM Du and ZC Sun and XJ Fan and GQ Zhang and JJ Fan, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 26, 3183-3200 (2023). (DOI: 10.1016/j.jmrt.2023.08.086) (abstract)

Computational study of graphene flakes for carbon capture, S Gatica and H Aljaddani, CHEMICAL PHYSICS, 574, 112046 (2023). (DOI: 10.1016/j.chemphys.2023.112046) (abstract)

Solvation Structure and UV-Visible Absorption Spectra of the Nitrate Anion at the Air-Ice Interface by First-Principles Molecular Simulations, ML Berrens and ZK Chen and KT Chan and C Anastasio and D Donadio, ACS EARTH AND SPACE CHEMISTRY (2023). (DOI: 10.1021/acsearthspacechem.3c00127) (abstract)

Atomic cluster expansion for Pt-Rh catalysts: From ab initio to the simulation of nanoclusters in few steps, YY Liang and M Mrovec and Y Lysogorskiy and M Vega-Paredes and C Scheu and R Drautz, JOURNAL OF MATERIALS RESEARCH (2023). (DOI: 10.1557/s43578-023-01123-5) (abstract)

Single-Layer and Double-Layer Filtration Materials Based on Polyvinylidene Fluoride-Co-hexafluoropropylene Nanofibers Coated on Melamine Microfibers, T Potisk and M Remskar and L Pirker and G Filipic and I Mihelic and M Jeselnik and U Coko and M Ravnik, ACS APPLIED NANO MATERIALS, 6, 15807-15819 (2023). (DOI: 10.1021/acsanm.3c02592) (abstract)

High damping and modulus of aluminum matrix composites reinforced with carbon nanotube skeleton inspired by diamond lattice, F Wang and L Li and XL Jiang and HS Tang and XL Wang and YJ Hu, COMPOSITE STRUCTURES, 323, 117451 (2023). (DOI: 10.1016/j.compstruct.2023.117451) (abstract)

Research on co-gasification of polyethylene and cellulose via reactive molecular dynamics simulation, YH Pang and XL Zhu and YB Sun and N Li and ZB Wang, JOURNAL OF THE ENERGY INSTITUTE, 111, 101382 (2023). (DOI: 10.1016/j.joei.2023.101382) (abstract)

Stress-dependent activation entropy in thermally activated cross-slip of dislocations, YF Wang and W Cai, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2222039120 (2023). (DOI: 10.1073/pnas.2222039120) (abstract)

Flexible fluid- based encapsulation platform for water-sensitive materials, B Lemaire and YH Yu and N Molinari and HC Wu and ZAH Goodwin and F Stricker and B Kozinsky and J Aizenberg, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2308804120 (2023). (DOI: 10.1073/pnas.2308804120) (abstract)

Kinetics of radiation-induced DNA double-strand breaks through coarse- grained simulations, M Micheloni and L Petrolli and G Lattanzi and R Potestio, BIOPHYSICAL JOURNAL, 122, 3314-3322 (2023). (DOI: 10.1016/j.bpj.2023.07.008) (abstract)

The thermodynamic-pathway-determined microstructure evolution of copper under shock compression, WD Ling and B Chen and ZX Zhao and KG Chen and DD Kang and JY Dai, PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 381, 20220210 (2023). (DOI: 10.1098/rsta.2022.0210) (abstract)

Disentangling the effects of non-adiabatic interactions upon ion self- diffusion within warm dense hydrogen, WA Angermeier and BS Scheiner and NR Shaffer and TG White, PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 381, 20230034 (2023). (DOI: 10.1098/rsta.2023.0034) (abstract)

Ductile amorphous boron nitride microribbons, MY Zhu and JZ Zhou and ZZ He and Y Zhang and H Wu and JZ Chen and YB Zhu and Y Hou and HA Wu and Y Lu, MATERIALS HORIZONS, 10, 4914-4921 (2023). (DOI: 10.1039/d3mh00845b) (abstract)

Developing machine-learned potentials to simultaneously capture the dynamics of excess protons and hydroxide ions in classical and path integral simulations, AO Atsango and T Morawietz and O Marsalek and TE Markland, JOURNAL OF CHEMICAL PHYSICS, 159, 074101 (2023). (DOI: 10.1063/5.0162066) (abstract)

Writing Into Water, N Möller and L Hecht and R Niu and B Liebchen and T Palberg, SMALL, 19 (2023). (DOI: 10.1002/smll.202303741) (abstract)

Ultrahigh Permeability at High Frequencies via A Magnetic-Heterogeneous Nanocrystallization Mechanism in an Iron-Based Amorphous Alloy, J Zhou and XS Li and XB Hou and HB Ke and XD Fan and JH Luan and HL Peng and QS Zeng and HB Lou and JG Wang and CT Liu and BL Shen and BA Sun and WH Wang and HY Bai, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202304490) (abstract)

Twist-Angle-Dependent Phonon Transport of van der Waals MoSe2 Thermoelectric Materials for the Recycling of Waste Heat, HP Xiong and XH Nie and L Zhao and S Deng and XY Song, ACS APPLIED NANO MATERIALS, 6, 15685-15696 (2023). (DOI: 10.1021/acsanm.3c02512) (abstract)

Coarse-Grained Simulation of PEO/LiTFSI Electrolytes with Assistance of Bayesian Optimization, TF Wu and P Zhang, MACROMOLECULES, 56, 6609-6617 (2023). (DOI: 10.1021/acs.macromol.3c00934) (abstract)

Simulation of Crystal Nuclei at the Liquid-Air Interface toward Morphology Control via Surface Tension, SF Ke and BY Peng and RH Wu and J Ren and YJ Zhao and QY Sheng and HY Li, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 17231-17238 (2023). (DOI: 10.1021/acs.jpcc.3c04247) (abstract)

A temperature-dependent length-scale for transferable local density potentials, RJ Szukalo and WG Noid, JOURNAL OF CHEMICAL PHYSICS, 159, 074104 (2023). (DOI: 10.1063/5.0157815) (abstract)

Molecular dynamics simulation to reveal the transport mechanism of LiPF6 in ethylene carbonate plus dimethylcarbonate binary solvent, T Kiyobayashi and S Uchida and H Ozaki and K Kiyohara, JOURNAL OF CHEMICAL PHYSICS, 159, 074501 (2023). (DOI: 10.1063/5.0164099) (abstract)

Interfacial Properties of the Hexane plus Carbon Dioxide plus Brine System in the Presence of Hydrophilic Silica, RH Cui and AKN Nair and MFAC Ruslan and YF Yang and SY Sun, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2023). (DOI: 10.1021/acs.iecr.3c01413) (abstract)

Nanomechanical Modeling of the Bending Response of Silicon Nanowires, SZ Pakzad and MN Esfahani and Z Tasdemir and N Wollschlager and TT Li and XF Li and M Yilmaz and Y Leblebici and BE Alaca, ACS APPLIED NANO MATERIALS, 6, 15465-15478 (2023). (DOI: 10.1021/acsanm.3c02077) (abstract)

Accelerated Design of Ultra-High-Performance Aramid Copolymers via a High-Throughput Screening Approach, H Yoo and RM Muthoka and XY Zhang and Y Lee, ACS APPLIED MATERIALS & INTERFACES (2023). (DOI: 10.1021/acsami.3c06195) (abstract)

Cationic-group-functionalized electrocatalysts enable stable acidic CO2 electrolysis, MY Fan and JE Huang and RK Miao and Y Mao and PF Ou and F Li and XY Li and YF Cao and ZS Zhang and JQ Zhang and Y Yan and A Ozden and WY Ni and Y Wang and Y Zhao and Z Chen and B Khatir and CP O'Brien and Y Xu and YC Xiao and GIN Waterhouse and K Golovin and ZY Wang and EH Sargent and D Sinton, NATURE CATALYSIS, 6, 763-772 (2023). (DOI: 10.1038/s41929-023-01003-5) (abstract)

Strong and ductile nanoscale Ti-1Fe dual-phase alloy via deformation twinning, C Liu and JA Chen and YF Wang and WW Ding and QY Tao and G Chen and W Cai and ML Qin and XH Qu, SCRIPTA MATERIALIA, 237, 115720 (2023). (DOI: 10.1016/j.scriptamat.2023.115720) (abstract)

Prediction of potential energy profiles of molecular dynamic simulation by graph convolutional networks, K Noda and Y Shibuta, COMPUTATIONAL MATERIALS SCIENCE, 229, 112448 (2023). (DOI: 10.1016/j.commatsci.2023.112448) (abstract)

Athermal evolution of nanocrystalline tungsten driven by irradiation, PW Ma and DR Mason and S Van Boxel and SL Dudarev, JOURNAL OF NUCLEAR MATERIALS, 586, 154662 (2023). (DOI: 10.1016/j.jnucmat.2023.154662) (abstract)

Unlocking the chemical space in anti-perovskite conductors by incorporating anion rotation dynamics, CH Guan and Y Yang and RX Ouyang and HR Jing and JQ Yan and GY Li and HA Duan and H Zhu, ENERGY STORAGE MATERIALS, 62, 102936 (2023). (DOI: 10.1016/j.ensm.2023.102936) (abstract)

Confinement-Induced Diffusive Sound Transport in Nanoscale Fluidic Channels, H Holey and P Gumbsch and L Pastewka, PHYSICAL REVIEW LETTERS, 131, 084001 (2023). (DOI: 10.1103/PhysRevLett.131.084001) (abstract)

Bending stiffness collapse, buckling, topological bands of freestanding twisted bilayer graphene, J Wang and A Khosravi and A Silva and M Fabrizio and A Vanossi and E Tosatti, PHYSICAL REVIEW B, 108, L081407 (2023). (DOI: 10.1103/PhysRevB.108.L081407) (abstract)

Structure and dynamics of Fe90Si3O7 liquids close to Earth's liquid core conditions, L Tang and C Zhang and Y Sun and KM Ho and RM Wentzcovitch and CZ Wang, PHYSICAL REVIEW B, 108, 064104 (2023). (DOI: 10.1103/PhysRevB.108.064104) (abstract)

Bending stiffness collapse, buckling, topological bands of freestanding twisted bilayer graphene, J Wang and A Khosravi and A Silva and M Fabrizio and A Vanossi and E Tosatti, PHYSICAL REVIEW B, 108, L081407 (2023). (DOI: 10.1103/PhysRevB.108.L081407) (abstract)

Elastic properties and anisotropic effects on waves propagation of zinc-ferrite spinel systems as a function of pressure, OA Restrepo and O Arnache and J Restrepo and CS Becquart, SOLID STATE COMMUNICATIONS, 372, 115312 (2023). (DOI: 10.1016/j.ssc.2023.115312) (abstract)

A coarse-grained molecular dynamics study on the mechanical behavior of carbon nanotubes reinforced vulcanized natural rubber composites, JZ Cui and FL Zeng and YS Wang, POLYMER COMPOSITES, 44, 7752-7767 (2023). (DOI: 10.1002/pc.27662) (abstract)

Anion-based regulating mechanism of structural and diffusive property of ionic liquids, M Wang and YL Wang and T Zhang and Y Xia and HY He, AICHE JOURNAL, e18222 (2023). (DOI: 10.1002/aic.18222) (abstract)

Transient of flow regimes and slip boundary analysis of water and gas in nano clay pores, Y Bi and XT Jia and YZ Hao and X Du and DT Lu, MOLECULAR SIMULATION (2023). (DOI: 10.1080/08927022.2023.2246578) (abstract)

Inter-granular and Intra-granular Crack Behavior in Mg Bicrystal of 12_10 Symmetric Tilt Grain Boundary: LEFM Prediction and Atomic Simulation, JP Ma and L Yuan and ZJ Zhang and MY Zheng and DB Shan and B Guo, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 54, 4315-4331 (2023). (DOI: 10.1007/s11661-023-07166-x) (abstract)

Molecular simulations of transport properties of polar hydrofluoroethers: Force field development, fractional Stokes-Einstein and free volume relations, A Aminian and V Vins, JOURNAL OF MOLECULAR LIQUIDS, 389, 122847 (2023). (DOI: 10.1016/j.molliq.2023.122847) (abstract)

Origins of Charge Mobility Decreasing from Stretching-Releasing Cycles in Polymer Semiconductors, X Chen and K Li and BZ Min and ZB Li and L Duan and HY Li and SZ Li, MACROMOLECULES, 56, 7078-7085 (2023). (DOI: 10.1021/acs.macromol.3c01071) (abstract)

Modular Functionalization of Metal-Organic Frameworks for Nitrogen Recovery from Fresh Urine, L Guo and Y Zhang and S Osella and SM Webb and XJ Yang and W III Goddard and MR Hoffmann, ANGEWANDTE CHEMIE- INTERNATIONAL EDITION, 62 (2023). (DOI: 10.1002/anie.202309258) (abstract)

Local Rearrangement in Adsorption Layers of Nanoconfined Ethane, F Simeski and JY Wu and S Hu and TT Tsotsis and K Jessen and M Ihme, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 17290-17297 (2023). (DOI: 10.1021/acs.jpcc.3c04869) (abstract)

Supramolecular reinforcement drastically enhances thermal conductivity of interpenetrated covalent organic frameworks, S Thakur and A Giri, JOURNAL OF MATERIALS CHEMISTRY A, 11, 18660-18667 (2023). (DOI: 10.1039/d3ta04161a) (abstract)

Effect of Characteristics of Polymer Microgel Catalysts on the Efficiency of Interfacial Catalysis, MV Anakhov and RA Gumerov and II Potemkin, POLYMER SCIENCE SERIES C, 65, 101-112 (2023). (DOI: 10.1134/S1811238223700273) (abstract)

History and Perspectives of Atomistic Simulation of Polysaccharides, VI Deshchenya and ND Kondratyuk, POLYMER SCIENCE SERIES C, 65, 83-100 (2023). (DOI: 10.1134/S1811238223700285) (abstract)

Geometric Features of Structuring of Amphiphilic Macromolecules on the Surface of a Spherical Nanoparticle, DA Mitkovskiy and AA Lazutin and AS Ushakova and AL Talis and VV Vasilevskaya, POLYMER SCIENCE SERIES C, 65, 3-10 (2023). (DOI: 10.1134/S1811238223700297) (abstract)

Ab initio calculations and empirical potential assessments of the energy and structure of symmetric tilt grain boundaries in tungsten, XR Zheng and XS Kong and XL Li and XY Li and Y Zhang and YC Xu and XB Wu and CS Liu, COMPUTATIONAL MATERIALS SCIENCE, 229, 112446 (2023). (DOI: 10.1016/j.commatsci.2023.112446) (abstract)

Graphyne-based membrane as a promising candidate for Li-Battery electrodes protection: Insight from atomistic simulations, M Lemaalem and N Khossossi and G Bouder and P Dey and P Carbonnière, JOURNAL OF POWER SOURCES, 581, 233482 (2023). (DOI: 10.1016/j.jpowsour.2023.233482) (abstract)

Rheological properties of Mg2SiO4 glass: A molecular dynamics study, V Delbecq and P Carrez and P Cordier, JOURNAL OF NON-CRYSTALLINE SOLIDS, 619, 122572 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122572) (abstract)

Janus magnetoelastic membrane swimmers, Y Xiong and H Yuan and MO de la Cruz, SOFT MATTER, 19, 6721-6730 (2023). (DOI: 10.1039/d3sm00788j) (abstract)

Atomic Insight into the Oxidation Mechanism of a Core-Shell Aluminum Nanoparticle: Atomic Diffusion or Micro-Explosion?, B Wu and XX Wang and YB Zhu and HW Wu and AM He and HA Wu and P Wang, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 16781-16791 (2023). (DOI: 10.1021/acs.jpcc.3c02577) (abstract)

Machine learning force fields for molecular liquids: Ethylene Carbonate/Ethyl Methyl Carbonate binary solvent, IB Magdau and DJ Arismendi-Arrieta and HE Smith and CP Grey and K Hermansson and G Csányi, NPJ COMPUTATIONAL MATERIALS, 9, 146 (2023). (DOI: 10.1038/s41524-023-01100-w) (abstract)

DMFF: An Open-Source Automatic Differentiable Platform for Molecular Force Field Development and Molecular Dynamics Simulation, XY Wang and JC Li and L Yang and FY Chen and YZ Wang and JH Chang and JM Chen and W Feng and LF Zhang and K Yu, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 5897-5909 (2023). (DOI: 10.1021/acs.jctc.2c01297) (abstract)

DNA-protamine condensates under low salt conditions: molecular dynamics simulation with a simple coarse-grained model focusing on electrostatic interactions, YH Jang and E Raspaud and Y Lansac, NANOSCALE ADVANCES, 5, 4798-4808 (2023). (DOI: 10.1039/d2na00847e) (abstract)

Molecular dynamics study on the thermal conductivity and ballistic resistance of twisted graphene, WF Sun and SJ Xue and J Jiang, COMPUTATIONAL MATERIALS SCIENCE, 229, 112436 (2023). (DOI: 10.1016/j.commatsci.2023.112436) (abstract)

Room temperature plasticity in amorphous SiO2 and amorphous Al2O3: A computational and topological study, JH Zhang and EJ Frankberg and J Kalikka and A Kuronen, ACTA MATERIALIA, 259, 119223 (2023). (DOI: 10.1016/j.actamat.2023.119223) (abstract)

Molecular dynamics study on the thermal decomposition of 1,3,5-trini- tro-1,3,5-triazinane (RDX) catalyzed by aluminum nanoparticles with different contents, FQ Xiong and RX Xu and HQ Nie and QL Yan and YX Wu and J Liu and JY Chen and YL Sun, MATERIALS TODAY COMMUNICATIONS, 36, 106882 (2023). (DOI: 10.1016/j.mtcomm.2023.106882) (abstract)

Microstructure of PyC dominates interfacial shear failure in SiCf/SiC composites: From localized sliding to uniform plasticity, Y Wang and Y Ma and RX Zheng and L Li and YL Chen and B Ding, COMPOSITES PART A-APPLIED SCIENCE AND MANUFACTURING, 174, 107742 (2023). (DOI: 10.1016/j.compositesa.2023.107742) (abstract)

A multi-scale study on the effect of interfacial microstructure on interfacial strength and fracture behaviour in Fe/Ni bonded interfaces, S Liu and S Nambu, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 884, 145567 (2023). (DOI: 10.1016/j.msea.2023.145567) (abstract)

Toward efficient electrodes for a high-performance fast-charge Li-ion battery: molecular dynamics simulation and DFT calculations, A Zaboli and H Raissi and H Hashemzadeh and F Farzad, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 23937-23953 (2023). (DOI: 10.1039/d2cp06020e) (abstract)

The formation mechanism of the precursor film in high temperature molten metal systems: insight into structural disjoining pressure, YR Zhao and M Shibahara and XY Fan and WH Zhang and C Liu and JM Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 23909-23922 (2023). (DOI: 10.1039/d3cp02192k) (abstract)

A hybrid off-lattice kinetic Monte Carlo/molecular dynamics method for amorphous thin film growth, S Ntioudis and JP Ewen and D Dini and CH Turner, COMPUTATIONAL MATERIALS SCIENCE, 229, 112421 (2023). (DOI: 10.1016/j.commatsci.2023.112421) (abstract)

Influence of shell thickness on the thermal stability and melting-like behavior of Al@Fe core-shell nanoparticles from atomistic simulations: a structural and dynamic description, G Cuba-Supanta and MZ Pinto-Vergara and EH Morales and MHR Peña and J Rojas-Tapia, JOURNAL OF PHYSICS- CONDENSED MATTER, 35, 325403 (2023). (DOI: 10.1088/1361-648X/acd31a) (abstract)

Molecular Dynamics Simulation Study on Self-Assembly of Polymer-Grafted Nanocrystals: From Isotropic Cores to Anisotropic Cores, C Yu and HX Guo, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2023). (DOI: 10.1021/acs.jctc.3c00551) (abstract)

Circumventing the phonon bottleneck by multiphonon-mediated hot exciton cooling at the nanoscale, D Jasrasaria and E Rabani, NPJ COMPUTATIONAL MATERIALS, 9, 145 (2023). (DOI: 10.1038/s41524-023-01102-8) (abstract)

Insight into the shell-dependent sintering behavior of Cu-Ag core-shell nanoparticle from molecular dynamics simulation, ZH Zhang and SZ Li and Y Liu, JOURNAL OF MATERIALS SCIENCE (2023). (DOI: 10.1007/s10853-023-08763-2) (abstract)

Lifetime Optimization of Amorphous Silicon Thin-Film Anodes for Lithium-Ion Batteries, L Chai and XY Wang and CJ Bi and B Su and C Zhang and XG Li and WD Xue, ACS APPLIED ENERGY MATERIALS, 6, 8388-8396 (2023). (DOI: 10.1021/acsaem.3c01127) (abstract)

Solvent Dependency of Catalyst-Substrate Aggregation Through π-π Stacking in Photoredox Catalysis, L Wylie and JP Barham and B Kirchner, CHEMPHYSCHEM (2023). (DOI: 10.1002/cphc.202300470) (abstract)

Why Dissolving Salt in Water Decreases Its Dielectric Permittivity, CY Zhang and SW Yue and AZ Panagiotopoulos and ML Klein and XF Wu, PHYSICAL REVIEW LETTERS, 131, 076801 (2023). (DOI: 10.1103/PhysRevLett.131.076801) (abstract)

Local structural ordering determines the mechanical damage tolerance of amorphous grain boundary complexions, P Garg and TJ Rupert, SCRIPTA MATERIALIA, 237, 115712 (2023). (DOI: 10.1016/j.scriptamat.2023.115712) (abstract)

A multi-timescale model predicts the spherical-to-cubic morphology crossover of magnetron-sputtered niobium nanoparticles, P Pleskunov and T Kosutová and M Protsak and M Tosca and K Biliak and D Nikitin and Z Krtous and J Hanus and J Houska and M Cieslar and S Ali-Ogly and P Kus and O Kylian and A Choukourov, APPLIED SURFACE SCIENCE, 639, 158235 (2023). (DOI: 10.1016/j.apsusc.2023.158235) (abstract)

Structural organization of phase-separated bioactive glasses and the clustering of Si, P, B, Na and F atoms investigated by solid-state NMR and Monte Carlo simulations, A Gaddam and G Tricot and P Golebiewski and HR Fernandes and R Buczynski and JMF Ferreira and H Eckert, ACTA MATERIALIA, 259, 119203 (2023). (DOI: 10.1016/j.actamat.2023.119203) (abstract)

Selectivity and permeability of gas separation in SILMs: Effect of collapsed structure, XS Meng and TM Fang and GH Zhou and SJ Liu and XM Liu, JOURNAL OF MOLECULAR LIQUIDS, 388, 122834 (2023). (DOI: 10.1016/j.molliq.2023.122834) (abstract)

Molecular dynamics simulation of the effect of supersonic fine particle bombardment on the mechanical behaviour of ?-TiAl alloy: The effect of grain size, H Cao and ZL Yu and BC Zhou and HY Li and ZT Guo and JQ Wang and WL Yang and RC Feng, VACUUM, 217, 112498 (2023). (DOI: 10.1016/j.vacuum.2023.112498) (abstract)

Spectral analysis of heat flux across a nanostructured solid diamond- liquid water interface: A nonequilibrium molecular dynamics study, JE Min and ZX Guo, THERMAL SCIENCE AND ENGINEERING PROGRESS, 44, 102068 (2023). (DOI: 10.1016/j.tsep.2023.102068) (abstract)

Temperature-Dependent Density and Viscosity Prediction for Hydrocarbons: Machine Learning and Molecular Dynamics Simulations, P Panwar and QP Yang and A Martini, JOURNAL OF CHEMICAL INFORMATION AND MODELING (2023). (DOI: 10.1021/acs.jcim.3c00231) (abstract)

Phonon mechanism of angle-dependent superlubricity between black phosphorus layers, Y Dong and WB Hui and ZY Rui and YS Ding and FM Lian and Y Tao, NANOSCALE, 15, 14122-14130 (2023). (DOI: 10.1039/d3nr01867a) (abstract)

The effects of defects on the transport mechanisms of lithium ions in organic ionic plastic crystals, H Park and CB Park and BJ Sung, PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2023). (DOI: 10.1039/d3cp02088f) (abstract)

Crystal-to-glass transition in multicomponent alloys under high strain rates, ZK Zhou and ZF Guo and WL Johnson and M Li, ACTA MATERIALIA, 258, 119233 (2023). (DOI: 10.1016/j.actamat.2023.119233) (abstract)

Molecular Dynamics Simulations of Selected Amorphous Stilbenoids and Their Amorphous Solid Dispersions with Poly (Vinylpyrrolidone), A Pajzderska and MA Gonzalez, JOURNAL OF PHARMACEUTICAL SCIENCES, 112, 2444-2452 (2023). (DOI: 10.1016/j.xphs.2023.03.013) (abstract)

Orientation effect on twin formation mechanisms of tungsten under uniaxial tension/compression, YC Li and HX Xie and D Zhen, MATERIALS TODAY COMMUNICATIONS, 36, 106790 (2023). (DOI: 10.1016/j.mtcomm.2023.106790) (abstract)

Dynamics of polymer chains confined to a periodic cylinder: molecular dynamics simulation vs. Lifson-Jackson formula, JX Wu and ZY Yang and XO Cai and LX Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 24395-24405 (2023). (DOI: 10.1039/d3cp02276e) (abstract)

Proton transport through interfaces in nanophase-separation of hydrated aquivion membrane: Molecular dynamics simulation approach, M Bazaid and Y Huang and WA III Goddard and SS Jang, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 676, 132187 (2023). (DOI: 10.1016/j.colsurfa.2023.132187) (abstract)

Graphene nanospheres and their mechanical and tribological responses, L Van Sang, TRIBOLOGY INTERNATIONAL, 188, 108853 (2023). (DOI: 10.1016/j.triboint.2023.108853) (abstract)

Escape dynamics of a self-propelled nanorod from circular confinements with narrow openings, P Kumar and R Chakrabarti, SOFT MATTER, 19, 6743-6753 (2023). (DOI: 10.1039/d3sm00723e) (abstract)

Graph neural networks classify molecular geometry and design novel order parameters of crystal and liquid, S Ishiai and K Endo and K Yasuoka, JOURNAL OF CHEMICAL PHYSICS, 159, 064103 (2023). (DOI: 10.1063/5.0156203) (abstract)

Local structure, thermodynamics, and melting of boron phosphide at high pressures by deep learning-driven ab initio simulations, NM Chtchelkatchev and RE Ryltsev and MV Magnitskaya and SM Gorbunov and KA Cherednichenko and VL Solozhenko and VV Brazhkin, JOURNAL OF CHEMICAL PHYSICS, 159, 064507 (2023). (DOI: 10.1063/5.0165948) (abstract)

High-Accuracy Machine-Learned Interatomic Potentials for the Phase Change Material Ge3Sb6Te5, W Yu and ZF Zhang and XH Wan and JH Su and QZ Gui and HL Guo and HX Zhong and J Robertson and YZ Guo, CHEMISTRY OF MATERIALS, 35, 6651-6658 (2023). (DOI: 10.1021/acs.chemmater.3c00524) (abstract)

Dynamic behavior and thermoelastic damping of circular single-layered black phosphorus-based mass sensor, YQ Zhang and ZB Li and F Xu, ACTA MECHANICA, 234, 5477-5489 (2023). (DOI: 10.1007/s00707-023-03681-5) (abstract)

Study of the Structural Changes and Internal Activator Transport Behavior after Activation of Aluminum-Based Flameless Ration Heaters: Experimental and Molecular Dynamics Simulations, K Si and CX Liu and DQ Zhang and JJ Fang and H Yin and CJ Zhang, ACS OMEGA (2023). (DOI: 10.1021/acsomega.3c02057) (abstract)

Multislip-enabled morphing of all-inorganic perovskites, XC Li and Y Meng and WP Li and J Zhang and CQ Dang and HY Wang and SW Hung and R Fan and FR Chen and SJ Zhao and JC Ho and Y Lu, NATURE MATERIALS, 22, 1175-+ (2023). (DOI: 10.1038/s41563-023-01631-z) (abstract)

Strain enhances the activity of molecular electrocatalysts via carbon nanotube supports, JJ Su and CB Musgrave and Y Song and LB Huang and Y Liu and G Li and YE Xin and P Xiong and MMJ Li and HR Wu and MH Zhu and HM Chen and JY Zhang and HC Shen and BZ Tang and M Robert and W III Goddard and RQ Ye, NATURE CATALYSIS, 6, 818-828 (2023). (DOI: 10.1038/s41929-023-01005-3) (abstract)

Using limited neural networks to assess relative mechanistic influence on shock heating in granular solids, BW Hamilton and TC Germann, PHYSICAL REVIEW MATERIALS, 7, 085601 (2023). (DOI: 10.1103/PhysRevMaterials.7.085601) (abstract)

Atomistic approach to the strain field in finite-sized heterostructures, TO Cheche, COMPUTER PHYSICS COMMUNICATIONS, 292, 108867 (2023). (DOI: 10.1016/j.cpc.2023.108867) (abstract)

Theoretical investigation on energy absorption of single-layer graphene under ballistic impact, XL Li and JG Guo, THIN-WALLED STRUCTURES, 191, 111069 (2023). (DOI: 10.1016/j.tws.2023.111069) (abstract)

Tribochemistry and frictional properties of octene molecules confined between iron oxide surfaces, PJ Wang and FL Duan, TRIBOLOGY INTERNATIONAL, 188, 108865 (2023). (DOI: 10.1016/j.triboint.2023.108865) (abstract)

Review of effects of zero-carbon fuel ammonia addition on soot formation in combustion, C Chen and D Liu, RENEWABLE & SUSTAINABLE ENERGY REVIEWS, 185, 113640 (2023). (DOI: 10.1016/j.rser.2023.113640) (abstract)

An optimized growth model for Fe/Pt heteroepitaxy by computational and structural studies, D Karfaridis and S Giaremis and T Kehagias and J Kioseoglou and ET Papaioannou and G Vourlias, JOURNAL OF APPLIED PHYSICS, 134, 065301 (2023). (DOI: 10.1063/5.0152484) (abstract)

Probing the elastic response of lipid bilayers and nanovesicles to leaflet tensions via volume per lipid, MF Zamaletdinov and MS Miettinen and R Lipowsky, SOFT MATTER, 19, 6929-6944 (2023). (DOI: 10.1039/d3sm00351e) (abstract)

Computational approach for structure generation of anisotropic particles (CASGAP) with targeted distributions of particle design and orientational order, N Gupta and A Jayaraman, NANOSCALE, 15, 14958-14970 (2023). (DOI: 10.1039/d3nr02425c) (abstract)

Water purification modeling by functionalized hourglass-shape multilayer nano-channel, Z Rahimi and T Koslowski and A Lohrasebi, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 125, 108599 (2023). (DOI: 10.1016/j.jmgm.2023.108599) (abstract)

Enhanced thermal conductivity in Ag-H2O nanofluids by nanoparticles of different shapes: Insights from molecular dynamics simulation, RH Zhang and S Qing and XH Zhang and ZM Luo and YQ Liu, JOURNAL OF MOLECULAR LIQUIDS, 388, 122750 (2023). (DOI: 10.1016/j.molliq.2023.122750) (abstract)

Selective Chirality Transfer to the Bis(trifluoromethylsulfonyl)imide Anion of an Ionic Liquid, J Blasius and B Kirchner, CHEMISTRY-A EUROPEAN JOURNAL, 29 (2023). (DOI: 10.1002/chem.202301239) (abstract)

Densities, viscosities, and diffusivities of loaded and unloaded aqueous CO2/H2S/MDEA mixtures: A molecular dynamics simulation study, HM Polat and C van der Geest and F de Meyer and C Houriez and TJH Vlugt and OA Moultos, FLUID PHASE EQUILIBRIA, 575, 113913 (2023). (DOI: 10.1016/j.fluid.2023.113913) (abstract)

Insights into factors that affect non-Arrhenius migration of a simulated incoherent S3 grain boundary, A Verma and OK Johnson and GB Thompson and I Chesser and S Ogata and ER Homer, ACTA MATERIALIA, 258, 119210 (2023). (DOI: 10.1016/j.actamat.2023.119210) (abstract)

Molecular Dynamic Simulations of Deformation Mechanisms for FeMnCoCrNi High-Entropy Alloy Bicrystal Micropillars, HF Zhang and HL Yan and F Fang and N Jia, ACTA METALLURGICA SINICA, 59, 1051-1064 (2023). (DOI: 10.11900/0412.1961.2021.00517) (abstract)

Tuning Elastic Properties of Metallic Nanoparticles by Shape Controlling: From Atomistic to Continuous Models, M Erbì and H Amara and R Gatti, SMALL (2023). (DOI: 10.1002/smll.202302116) (abstract)

Superoleophilic conjugated microporous polymer nano-surfactants for realizing unprecedented fast recovery of volatile organic compounds, L Shen and W Liu and YQ Lu and CY Fang and S Zhang, MATERIALS HORIZONS, 10, 4562-4570 (2023). (DOI: 10.1039/d3mh00798g) (abstract)

Cross-Linking Behavior and Effect on Dielectric Characteristics of Benzocyclobutene-Based Polycarbosiloxanes, WJ Fan and YP Du and ZW Yuan and PX Zhang and WX Fu, MACROMOLECULES, 56, 6482-6491 (2023). (DOI: 10.1021/acs.macromol.3c00784) (abstract)

Effect of Pyramidal Plane II Twinning in Tensile Deformation on Tensile-Compression Yield Asymmetry in Three Orthogonal Directions of Mg Alloy, XH Zhang and JQ Li and Y Shi and HY Yue and Q Chen, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE (2023). (DOI: 10.1007/s11665-023-08588-9) (abstract)

A systematic molecular dynamics study of the thermal conductivities of polyetherimide/graphene nanocomposites using response surface methodology, M Mansourian-Tabaei and S Jiang and H Alkhateb and AM Lopez and A Al-Ostaz and S Nouranian, POLYMER COMPOSITES, 44, 7557-7570 (2023). (DOI: 10.1002/pc.27645) (abstract)

The influence of force fields on the structure and dynamics of water confined in ZIF-8 from atomistic simulations, J Wang and SJ Xie, PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2023). (DOI: 10.1039/d3cp02075d) (abstract)

Nanoadditives induced enhancement of thermal energy storage properties of molten salt: Insights from experiments and molecular dynamics simulations, L Cui and QS Yu and C Huang and YR Zhang and Y Wang and GS Wei and XZ Du, JOURNAL OF ENERGY STORAGE, 72, 108612 (2023). (DOI: 10.1016/j.est.2023.108612) (abstract)

Indirect Exchange Interaction Leads to Large Lattice Contribution to Magnetocaloric Entropy Change, L Patra and BL Liao, PHYSICAL REVIEW LETTERS, 131, 066703 (2023). (DOI: 10.1103/PhysRevLett.131.066703) (abstract)

Hexagonal boron-carbon fullerene heterostructures; Stable two- dimensional semiconductors with remarkable stiffness, low thermal conductivity and flat bands, B Mortazavi and Y Rémond and HY Fang and T Rabczuk and XY Zhuang, MATERIALS TODAY COMMUNICATIONS, 36, 106856 (2023). (DOI: 10.1016/j.mtcomm.2023.106856) (abstract)

High-temperature active oxidation of nanocrystalline silicon-carbide: A reactive force-field molecular dynamics study, L Capaldi and F Sansoz, ACTA MATERIALIA, 258, 119229 (2023). (DOI: 10.1016/j.actamat.2023.119229) (abstract)

Atomic mechanisms of long-term pyrolysis and gas production in cellulose-oil composite for transformer insulation, GH Qu and ST Li, APPLIED ENERGY, 350, 121695 (2023). (DOI: 10.1016/j.apenergy.2023.121695) (abstract)

Collisional-energy-cascade model for nonthermal velocity distributions of neutral atoms in plasmas, K Fujii, PHYSICAL REVIEW E, 108, 025204 (2023). (DOI: 10.1103/PhysRevE.108.025204) (abstract)

Revealing shear-coupled migration mechanism of a mixed tilt-twist grain boundary at atomic scale, ZW Fang and BY Li and SS Tan and ST Mao and GF Wang, ACTA MATERIALIA, 258, 119237 (2023). (DOI: 10.1016/j.actamat.2023.119237) (abstract)

Atomic insights into thickness-dependent deformation mechanism and mechanical properties of Ag/PMMA ultra-thin nanofilms, GJ Lin and WP Gao and PW Chen and WF Sun and SA Chizhik and AA Makhaniok and GB Melnikova and TA Kuznetsova, NANOSCALE ADVANCES, 5, 4934-4949 (2023). (DOI: 10.1039/d3na00295k) (abstract)

Nonfluorinated Antisolvents for Ultrastable Potassium-Ion Batteries, J Wen and HW Fu and DW Zhang and XM Ma and LC Wu and L Fan and XZ Yu and J Zhou and BA Lu, ACS NANO, 17, 16135-16146 (2023). (DOI: 10.1021/acsnano.3c05165) (abstract)

Ab Initio-Derived Force Field for Amorphous Silica Interfaces for Use in Molecular Dynamics Simulations, HS Senanayake and PN Wimalasiri and SM Godahewa and WH Thompson and JA Greathouse, JOURNAL OF PHYSICAL CHEMISTRY C (2023). (DOI: 10.1021/acs.jpcc.3c02270) (abstract)

Generalized Lagrangian heterogeneous multiscale modelling of complex fluids, N Moreno and M Ellero, JOURNAL OF FLUID MECHANICS, 969, A2 (2023). (DOI: 10.1017/jfm.2023.540) (abstract)

Universal radiation tolerant semiconductor, A Azarov and JG Fernández and JL Zhao and F Djurabekova and H He and R He and O Prytz and L Vines and U Bektas and P Chekhonin and N Klingner and G Hlawacek and A Kuznetsov, NATURE COMMUNICATIONS, 14 (2023). (DOI: 10.1038/s41467-023-40588-0) (abstract)

Tribological performance and lubrication mechanism of carbon nitride nanosheets as novel and high-efficiency additives for water lubrication, WW Tang and Z Zhang and CJ Li and HD Liu and YF Li and W Zhu and LC Bai, JOURNAL OF MOLECULAR LIQUIDS, 388, 122721 (2023). (DOI: 10.1016/j.molliq.2023.122721) (abstract)

Heat transfer characteristics in nanochannels with rough walls based on capillary flow: A molecular dynamics study, SN Meng and LQ Zhang and XT Ma and Q Cao and BC Wang and H Gong and Z Cui, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 147, 106983 (2023). (DOI: 10.1016/j.icheatmasstransfer.2023.106983) (abstract)

An atomistic model of aged asphalt guided by the oxidation chemistry of benzylic carbon with application to asphalt rejuvenated with a triglyceride, QH Chang and EAO Iii and S Ghos and M Zaman and LL Huang and XR Wu, CONSTRUCTION AND BUILDING MATERIALS, 400, 132743 (2023). (DOI: 10.1016/j.conbuildmat.2023.132743) (abstract)

Modulating grain boundary-mediated plasticity of high-entropy alloys via chemo-mechanical coupling, XT Li and XZ Tang and YF Guo and HY Li and Y Fan, ACTA MATERIALIA, 258, 119228 (2023). (DOI: 10.1016/j.actamat.2023.119228) (abstract)

Viscosity mechanism of perfluorosulfonic acid-based materials and their application in proton exchange membrane fuel cells, C Feng and J Zheng and Y Wang and CM Zhang and PW Ming, APPLIED MATERIALS TODAY, 34, 101896 (2023). (DOI: 10.1016/j.apmt.2023.101896) (abstract)

Effect of five typical vacancy defects on the tribological behaviors of MoS2 sheet: A molecular dynamics study, BY Wei and N Kong and SL Hu and J Zhang and HT Zhu and DS Li, APPLIED SURFACE SCIENCE, 639, 158175 (2023). (DOI: 10.1016/j.apsusc.2023.158175) (abstract)

FCC-BCC phase transformation induced simultaneous enhancement of tensile strength and ductility at high strain rate in high-entropy alloy, YC Wu and JL Shao, INTERNATIONAL JOURNAL OF PLASTICITY, 169, 103730 (2023). (DOI: 10.1016/j.ijplas.2023.103730) (abstract)

Quantification of Interface Interaction between Fe and Fe x C y via ReaxFF, K Lu and YR He and YW Zhou and WP Guo and Y Yang and YW Li and XD Wen, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 15839-15851 (2023). (DOI: 10.1021/acs.jpcc.3c03762) (abstract)

Investigation of Effect of Platinum Nanoparticle Shape on Oxygen Transport in PEMFC Catalyst Layer Using Molecular Dynamics Simulation, D Kim and J Lim and JH Lee and J Choi and SH Kwon and SD Yim and YJ Sohn and SG Lee, ACS OMEGA, 8, 31801-31810 (2023). (DOI: 10.1021/acsomega.3c02886) (abstract)

Synergism of Surfactant Mixture in Lowering Vapor-Liquid Interfacial Tension, CS Chen and HG Zhang and XR Zhang, LANGMUIR, 39, 11828-11838 (2023). (DOI: 10.1021/acs.langmuir.3c01565) (abstract)

Self-Assembled Nanostructures in Aprotic Ionic Liquids Facilitate Charge Transport at Elevated Pressure, BB Yao and M Paluch and J Paturej and S McLaughlin and A McGrogan and M Swadzba-Kwasny and J Shen and B Ruta and M Rosenthal and JL Liu and D Kruk and Z Wojnarowska, ACS APPLIED MATERIALS & INTERFACES (2023). (DOI: 10.1021/acsami.3c08606) (abstract)

The evolution of solvation symmetry and composition in Zn halide aqueous solutions from dilute to extreme concentrations, D Dhakal and DM Driscoll and N Govind and AG Stack and N Rampal and G Schenter and CJ Mundy and TT Fister and JL Fulton and M Balasubramanian and GT Seidler, PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2023). (DOI: 10.1039/d3cp01559a) (abstract)

Dynamics of chromosome organization in a minimal bacterial cell, BR Gilbert and ZR Thornburg and TA Brier and JA Stevens and F Grünewald and JE Stone and SJ Marrink and Z Luthey-Schulten, FRONTIERS IN CELL AND DEVELOPMENTAL BIOLOGY, 11, 1214962 (2023). (DOI: 10.3389/fcell.2023.1214962) (abstract)

Phase Behavior and Liquid Crystalline Ordering of 2Catenated Molecular Systems, XT Xie and L Wu and H Sun and XZ Yan and XY Zhu, MACROMOLECULES, 56, 6189-6198 (2023). (DOI: 10.1021/acs.macromol.3c00186) (abstract)

High-Throughput Prediction of Thermodynamic Stabilities of Dopant- Defect Clusters at Misfit Dislocations in Perovskite Oxide Heterostructures, C Marzano and PP Dholabhai, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 15988-15999 (2023). (DOI: 10.1021/acs.jpcc.3c02367) (abstract)

Sputtering Behavior of P3HT under Low-Energy Monoatomic Projectile Bombardment: Insights from Molecular Dynamics Simulations, S Louerdi and T Mouhib and M Kanski and Z Postawa, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 15785-15796 (2023). (DOI: 10.1021/acs.jpcc.3c03203) (abstract)

Effects of surfactant adsorption on the wettability and friction of biomimetic surfaces, E Weiand and F Rodriguez-Ropero and Y Roiter and PH Koenig and S Angioletti-Uberti and D Dini and JP Ewen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 21916-21934 (2023). (DOI: 10.1039/d3cp02546b) (abstract)

Semi-supervised generative approach to chemical disorder: application to point-defect formation in uranium-plutonium mixed oxides, MJ Karcz and L Messina and E Kawasaki and S Rajaonson and D Bathellier and M Nastar and T Schuler and E Bourasseau, PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2023). (DOI: 10.1039/d3cp02790b) (abstract)

Dynamics of Motility-Induced Clusters: Coarsening beyond Ostwald Ripening, CB Caporusso and LF Cugliandolo and P Digregorio and G Gonnella and D Levis and A Suma, PHYSICAL REVIEW LETTERS, 131, 068201 (2023). (DOI: 10.1103/PhysRevLett.131.068201) (abstract)

Tuning the reactivity of Ni/MoS2 membrane for efficient methane pyrolysis and hydrogen production: A multi-scale study, WJ Zhou and WX Zhou and HY Qiu and D Li and Y Zhang and MS Ahmad and K Sibudjing, ENERGY CONVERSION AND MANAGEMENT, 293, 117476 (2023). (DOI: 10.1016/j.enconman.2023.117476) (abstract)

Molecular dynamic simulations of the martensitic transformation for the dual-phase structure and dislocation activities in Ti80 alloys, P Wang and Y Cao and DX Zhou and M Li and K Jiang and HF Zhou and P Qu and HT Wang, MECHANICS OF MATERIALS, 185, 104753 (2023). (DOI: 10.1016/j.mechmat.2023.104753) (abstract)

Nanoscale soil-water retention mechanism of unsaturated clay via MD and machine learning, Z Zhang and XY Song, COMPUTERS AND GEOTECHNICS, 163, 105678 (2023). (DOI: 10.1016/j.compgeo.2023.105678) (abstract)

Interactions between ?-alumina surfaces in water and aqueous salt solutions, O Drecun and C Bernardini and M Sarwar and A Striolo, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 676, 132152 (2023). (DOI: 10.1016/j.colsurfa.2023.132152) (abstract)

Zero-point quantum diffusion of protons in the hydrogen-rich superconductor LaH10 from first principles, XJ Qin and HY Wu and GY Shi and C Zhang and PH Jiang and ZC Zhong, PHYSICAL REVIEW B, 108, 064102 (2023). (DOI: 10.1103/PhysRevB.108.064102) (abstract)

Mechanism-informed constitutive modeling of molecular crystal cyclotetramethylene tetranitramine (β-HMX), ZC Zhang and M Khan and CR Picu, INTERNATIONAL JOURNAL OF PLASTICITY, 169, 103722 (2023). (DOI: 10.1016/j.ijplas.2023.103722) (abstract)

Scattering evidence of positional charge correlations in polyelectrolyte complexes, YN Fang and AM Rumyantsev and AE Neitzel and HY Liang and WT Heller and PF Nealey and MV Tirrell and JJ de Pablo, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2302151120 (2023). (DOI: 10.1073/pnas.2302151120) (abstract)

Dynamics of an impurity ion transport in oil-paper insulation under various electric fields, YY Ren and Y Wang and QK Zhang and JY Xiong and W Cao and ZP Lv and K Wu, HIGH VOLTAGE (2023). (DOI: 10.1049/hve2.12361) (abstract)

Engineering Radioactive Microspheres for Intra-Arterial Brachytherapy Using Radiation-Induced Graft Polymerization, X Xu and H Chen and ZW Zhao and YJ Wang and P He and HW Cheng and X Gao and YS Shi and YS Li and JX Huang and YS Peng and CC Chu and Y Zhang and C Liu and B Li and JS Mao and HJ Ma and G Liu, ADVANCED FUNCTIONAL MATERIALS, 33 (2023). (DOI: 10.1002/adfm.202306215) (abstract)

Toughening oxide glasses through paracrystallization, H Tang and Y Cheng and XH Yuan and K Zhang and A Kurnosov and Z Chen and WE Xiao and HS Jeppesen and M Etter and T Liang and ZD Zeng and F Wang and HZ Fei and L Wang and SB Han and MS Wang and G Chen and HW Sheng and T Katsura, NATURE MATERIALS, 22, 1189-+ (2023). (DOI: 10.1038/s41563-023-01625-x) (abstract)

Analysis of Anisotropic Growth and Defect Development of Hexagonal GaN under Atomic Simulation, YH Wang and LX Li and TH Gao and Y Gao and YT Liu and Q Xie, CRYSTAL GROWTH & DESIGN, 23, 6876-6884 (2023). (DOI: 10.1021/acs.cgd.3c00701) (abstract)

DeePMD-kit v2: A software package for deep potential models, JZ Zeng and D Zhang and DH Lu and PH Mo and ZY Li and YX Chen and M Rynik and LA Huang and ZY Li and SC Shi and YZ Wang and HT Ye and P Tuo and JB Yang and Y Ding and YF Li and D Tisi and QY Zeng and H Bao and Y Xia and JM Huang and K Muraoka and YB Wang and JH Chang and FB Yuan and SL Bore and C Cai and YN Lin and B Wang and JY Xu and JX Zhu and CX Luo and YZ Zhang and REA Goodall and WS Liang and AK Singh and SK Yao and JC Zhang and R Wentzcovitch and JQ Han and J Liu and WL Jia and DM York and WA E and R Car and LF Zhang and H Wang, JOURNAL OF CHEMICAL PHYSICS, 159, 054801 (2023). (DOI: 10.1063/5.0155600) (abstract)

MBX: A many-body energy and force calculator for data-driven many-body simulations, M Riera and C Knight and EF Bull-Vulpe and XY Zhu and H Agnew and DGA Smith and AC Simmonett and F Paesani, JOURNAL OF CHEMICAL PHYSICS, 159, 054802 (2023). (DOI: 10.1063/5.0156036) (abstract)

Melting curves of ice polymorphs in the vicinity of the liquid-liquid critical point, PM Piaggi and TG Gartner and R Car and PG Debenedetti, JOURNAL OF CHEMICAL PHYSICS, 159, 054502 (2023). (DOI: 10.1063/5.0159288) (abstract)

?-Learning applied to coarse-grained homogeneous liquids, A Khot and BM Savoie, JOURNAL OF CHEMICAL PHYSICS, 159, 054104 (2023). (DOI: 10.1063/5.0157742) (abstract)

Competition between full slip and twinning in BCC-Fe: Effect of preloaded stress and temperature, J Veerababu and A Nagesha, JOURNAL OF APPLIED PHYSICS, 134, 055102 (2023). (DOI: 10.1063/5.0154055) (abstract)

Deformation insensitive thermal conductance of the designed Si metamaterial, LN Yang and Q Zhang and GK Hu and N Yang, APPLIED PHYSICS LETTERS, 123, 062201 (2023). (DOI: 10.1063/5.0158794) (abstract)

Distinct nucleation and propagation of prismatic dislocation loop arrays in Ni and medium-entropy CrCoNi alloy: Insights from molecular dynamics simulations, P Zhou and F Shuang and RH Shi, MATERIALS TODAY COMMUNICATIONS, 36, 106791 (2023). (DOI: 10.1016/j.mtcomm.2023.106791) (abstract)

Bridging adsorption behavior of confined CH4-CO2 binary mixtures across scales, LF Liu and YL Zhao and MY Luo and LH Zhang and SA Aryana, FUEL, 354, 129310 (2023). (DOI: 10.1016/j.fuel.2023.129310) (abstract)

Atomic-scale insights into the tribochemical wear of diamond on quartz surfaces, JS Bhamra and JP Ewen and CA Latorre and JAR Bomidi and MW Bird and D Dini, APPLIED SURFACE SCIENCE, 639, 158152 (2023). (DOI: 10.1016/j.apsusc.2023.158152) (abstract)

Tunable, Wide-Temperature, and Macroscale Superlubricity Enabled by Nanoscale Van Der Waals Heterojunction-to-Homojunction Transformation, X Yang and RY Li and YF Wang and JY Zhang, ADVANCED MATERIALS (2023). (DOI: 10.1002/adma.202303580) (abstract)

Length Large lattice mismatch of nanocomposite coating: In-situ establishment of MoS2 by precursor and desulfurization reaction, ZH Yang and BK Ning and YN Chen and QY Zhao and YK Xu and GR Gao and YF Tang and YQ Zhao and HF Zhan, APPLIED SURFACE SCIENCE, 639, 158147 (2023). (DOI: 10.1016/j.apsusc.2023.158147) (abstract)

Effect of the thickness of amorphous silicon intermediate layer on the thermal transport of silicon/diamond interface, YF Qu and J Yuan and NK Deng and WB Hu and SL Wu and HX Wang, RESULTS IN PHYSICS, 52, 106827 (2023). (DOI: 10.1016/j.rinp.2023.106827) (abstract)

Structural evolution of in-plane hybrid graphene/hexagonal boron nitride heterostructure upon heating, HTT Nguyen, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 125, 108579 (2023). (DOI: 10.1016/j.jmgm.2023.108579) (abstract)

Seawater pervaporation through carbon honeycomb membrane: A molecular dynamics study, LB Yang and LY Feng and B Liu and QH Fang and K Zhou, DESALINATION, 565, 116889 (2023). (DOI: 10.1016/j.desal.2023.116889) (abstract)

Molecular-Level Insights into Adsorption and Diffusion Properties of CO and CO2 on Pt-Supported Graphene, CL Qiu and SW Deng and FC Huan and Y Sun and ZH Yao and SB Wang and ZY Pan and JG Wang, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 16117-16124 (2023). (DOI: 10.1021/acs.jpcc.3c03199) (abstract)

Exploring the 3D Conformation of Hard-Core Soft-Shell Particles Adsorbed at a Fluid Interface, J Vialetto and F Camerin and SN Ramakrishna and E Zaccarelli and L Isa, ADVANCED SCIENCE (2023). (DOI: 10.1002/advs.202303404) (abstract)

High Moisture-Barrier Performance of Double-Layer Graphene Enabled by Conformal and Clean Transfer, Q Lu and HT Zhong and XC Sun and MP Shang and WL Liu and CF Zhou and ZN Hu and ZF Shi and YQ Zhu and XT Liu and YX Zhao and JH Liao and XT Zhang and ZY Lian and YQ Song and LZ Sun and KC Jia and JB Yin and XD Zhang and Q Xie and WJ Yin and L Lin and ZF Liu, NANO LETTERS (2023). (DOI: 10.1021/acs.nanolett.3c02453) (abstract)

Oscillating electric field-induced water blocking breakthrough to facilitate CO2 miscible flooding, TY Wang and WH Wang and WY Liu and H Zhang and WJ Fang and B Liu, MOLECULAR PHYSICS, 121 (2023). (DOI: 10.1080/00268976.2023.2241933) (abstract)

FRP-soil interfacial mechanical properties with molecular dynamics simulations: Insights into friction and creep behavior, WQ Xu and ZY Yin and YY Zheng, INTERNATIONAL JOURNAL FOR NUMERICAL AND ANALYTICAL METHODS IN GEOMECHANICS, 47, 2951-2967 (2023). (DOI: 10.1002/nag.3607) (abstract)

Controlling surface cation segregation in a double perovskite for oxygen anion transport in high temperature energy conversion devices, J Kala and U Anjum and BK Mani and MA Haider, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 22022-22031 (2023). (DOI: 10.1039/d3cp00827d) (abstract)

Predicted viscosity of liquid HMX up to 40 GPa, MP Kroonblawd and S Bastea and HK Springer, PROPELLANTS EXPLOSIVES PYROTECHNICS, 48 (2023). (DOI: 10.1002/prep.202300058) (abstract)

Using Nitroxides to Enhance Carbon Fiber Interfacial Adhesion and as an Anchor for "Graft to" Surface Modification Strategies, DJ Eyckens and JL Adcock and JP Blinco and KE Fairfull-Smith and J Harris and F Vukovic and SY He and B Dharmasiri and TR Walsh and PS Francis and A Hendlmeier and LC Henderson, MACROMOLECULAR RAPID COMMUNICATIONS (2023). (DOI: 10.1002/marc.202300274) (abstract)

Volatile Organic Compounds Adsorption Capacities of Zeolite/Activated Carbon Composites Formed by Electrostatic Self-Assembly, DC Liang and FQ Yu and Q Xie and QP Chen and Y Liu and YH Zheng and KP Zhu and ZJ Zhang and J Liu and X Zhu and JC Liu and ZH Zhu, ACS APPLIED MATERIALS & INTERFACES, 15, 38781-38794 (2023). (DOI: 10.1021/acsami.3c06686) (abstract)

Effects of atomic size mismatch on glass transition decoupling in high- entropy metallic glasses, TQ Li and HX Zong and FH Zhao and XD Ding and T Lookman and J Sun, ACTA MATERIALIA, 257, 119196 (2023). (DOI: 10.1016/j.actamat.2023.119196) (abstract)

Equation of state for helium-xenon gas mixture studied by molecular dynamics simulations, L Van Brutzel and E Castelier, JOURNAL OF NUCLEAR MATERIALS, 586, 154654 (2023). (DOI: 10.1016/j.jnucmat.2023.154654) (abstract)

Combined experiments and atomistic simulations for understanding the effect of ZnO on the sodium silicate and sodium borosilicate glass network, P Sahu and SM Ali and KT Shenoy and A Arvind and G Sugilal and CP Kaushik, JOURNAL OF NON-CRYSTALLINE SOLIDS, 618, 122550 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122550) (abstract)

Insights from molecular dynamics into the chemistry-structure relationships of calcium aluminosilicate glasses, ML Liu and S Panda and P Suraneni and LR Pestana, JOURNAL OF NON-CRYSTALLINE SOLIDS, 618, 122545 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122545) (abstract)

Cross-plane thermal transport in multiplayer graphene/h-BN van der Waals heterostructures: The role of interface morphology, YZ Yang and J Ma and QX Pei and J Yang and YY Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 216, 124558 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124558) (abstract)

Nature of the Amorphous-Amorphous Interfaces in Solid-State Batteries Revealed Using Machine-Learned Interatomic Potentials, CH Wang and M Aykol and T Müller, CHEMISTRY OF MATERIALS, 35, 6346-6356 (2023). (DOI: 10.1021/acs.chemmater.3c00993) (abstract)

Phase Transformation in Al/Zn Multilayers during Mechanical Alloying, C Chen and JJ Yu and JY Lu and J Zhang and X Su and CH Qian and YL Chen and WX Ji and MP Liu, ACTA METALLURGICA SINICA-ENGLISH LETTERS, 36, 1709-1718 (2023). (DOI: 10.1007/s40195-023-01586-9) (abstract)

Transcription modulates chromatin dynamics and locus configuration sampling, G Forte and A Buckle and S Boyle and D Marenduzzo and N Gilbert and CA Brackley, NATURE STRUCTURAL & MOLECULAR BIOLOGY, 30, 1275-+ (2023). (DOI: 10.1038/s41594-023-01059-8) (abstract)

Acid Radical Tolerance of Silane Coatings on Calcium Silicate Hydrate Surfaces in Aggressive Environments: The Role of Nitrate/Sulfate Ratio, JL Jiang and SC Li and MH Wang and DS Hou and JH Hu and J Zhang and YJ Geng and HL Xie and MJ Hu and ZJ Liu, LANGMUIR, 39, 11304-11316 (2023). (DOI: 10.1021/acs.langmuir.3c00997) (abstract)

Deep Potential Molecular Dynamics Study of Chapman-Jouguet Detonation Events of Energetic Materials, JD Zhang and W Guo and YG Yao, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 7141-7148 (2023). (DOI: 10.1021/acs.jpclett.3c01392) (abstract)

Molecular insights into the temperature and pressure dependence of mechanical behavior and dynamics of Na-montmorillonite clay, S Ghazanfari and A Alesadi and YC Liao and YD Zhang and WJ Xia, NANOSCALE ADVANCES, 5, 5449-5459 (2023). (DOI: 10.1039/d3na00365e) (abstract)

Catalytic effect of graphene on the inversion of corannulene using a continuum approach with the Lennard-Jones potential, P Sripaturad and A Karton and K Stevens and N Thamwattana and D Baowan and BJ Cox, NANOSCALE ADVANCES, 5, 4571-4578 (2023). (DOI: 10.1039/d3na00349c) (abstract)

Scalable integration of hybrid high-κ dielectric materials on two-dimensional semiconductors, YS Xu and T Liu and KL Liu and YH Zhao and L Liu and PH Li and AM Nie and LX Liu and J Yu and X Feng and FW Zhuge and HQ Li and XR Wang and TY Zhai, NATURE MATERIALS, 22 (2023). (DOI: 10.1038/s41563-023-01626-w) (abstract)

Elucidating the impact of chemical variability on the nano-structure of Fe-rich slags, C Siakati and J Vekeman and F Tielens and D Seveno and Y Pontikes, JOURNAL OF NON-CRYSTALLINE SOLIDS, 618, 122541 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122541) (abstract)

Mechanical properties and role of 2D alkynyl carbon monolayers in the progress of lithium-air batteries, N Ertekin and S Rezaee and B Azizi, JOURNAL OF ENERGY STORAGE, 72, 108558 (2023). (DOI: 10.1016/j.est.2023.108558) (abstract)

Cluster structure of ultrahard fullerite revealed by Raman spectroscopy, F Khorobrykh and S Klimin and B Kulnitskiy and FN Jalolov and A Kvashnin and A Eliseev and A Kirichenko and V Prenas and V Denisov and N Mel'nik and P Sorokin and M Popov, CARBON, 214, 118314 (2023). (DOI: 10.1016/j.carbon.2023.118314) (abstract)

Knee joint biomechanics and cartilage damage prediction during landing: A hybrid MD-FE-musculoskeletal modeling, M Adouni and F Alkhatib and A Gouissem and TR Faisal, PLOS ONE, 18 (2023). (DOI: 10.1371/journal.pone.0287479) (abstract)

Planar slip triggered by successive dislocation-precipitate interaction in titanium alloys, H Guo and M Zhang and D Xu and J Zhang and J Qiu and Z Meng and S Zheng and Y Ma and H Wang and R Yang, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 882, 145468 (2023). (DOI: 10.1016/j.msea.2023.145468) (abstract)

Sorption-Deformation Interplay in Hierarchical Porous Polymeric Structures Composed of a Slit Pore in an Amorphous Matrix, LJ Hua and C Zhang and A Shomali and B Coasne and D Derome and J Carmeliet, LANGMUIR, 39, 11345-11356 (2023). (DOI: 10.1021/acs.langmuir.3c01103) (abstract)

Reversible Thermal Conductivity Switching Using Flexible Metal-Organic Frameworks, H Babaei and KR Meihaus and JR Long, CHEMISTRY OF MATERIALS, 35, 6220-6226 (2023). (DOI: 10.1021/acs.chemmater.3c00496) (abstract)

Molecular Modeling of Water-in-Salt Electrolytes: A Comprehensive Analysis of Polarization Effects and Force Field Parameters in Molecular Dynamics Simulations, M Rezaei and S Sakong and A Gross, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 5712-5730 (2023). (DOI: 10.1021/acs.jctc.3c00171) (abstract)

Relationship of the Molecular Structure and Transport Properties of Imide-Based Lithium Salts of "Acetonitrile/Water-in-Salt" Electrolytes, XY Liu and SC Lee and S Seifert and RE Winans and Y Z and T Li, CHEMISTRY OF MATERIALS, 35, 6415-6422 (2023). (DOI: 10.1021/acs.chemmater.3c01148) (abstract)

Tailoring the Selectivity of 1,3-Butadiene versus 1-Butene Adsorption on Pt(111) by Ultrathin Ionic Liquid Films, L Winter and S Trzeciak and C Fernández and S Massicot and T Talwar and F Maier and D Zahn and HP Steinrück, ACS CATALYSIS, 13, 10866-10877 (2023). (DOI: 10.1021/acscatal.3c02126) (abstract)

Mixed precision support in HPC applications: What about reliability?, A Netti and Y Peng and P Omland and M Paulitsch and J Parra and G Espinosa and U Agarwal and ABH Chan and K Pattabiraman, JOURNAL OF PARALLEL AND DISTRIBUTED COMPUTING, 181, 104746 (2023). (DOI: 10.1016/j.jpdc.2023.104746) (abstract)

Nanoscale contact state design for nodal energy transfer at crossed Ag nanowires, M Kang and H Lee and S Hong and J Choi, EXTREME MECHANICS LETTERS, 63, 102059 (2023). (DOI: 10.1016/j.eml.2023.102059) (abstract)

Effect of oil-based drilling fluid on the evolution of friction interface: A reactive molecular dynamics study at different temperatures, YY Luo and XH Zhu and YH Liu and XW Wang and H Zhang and B Li and Y Peng, TRIBOLOGY INTERNATIONAL, 188, 108820 (2023). (DOI: 10.1016/j.triboint.2023.108820) (abstract)

A method for coarse graining fluctuation velocities in granular flows, NS Ray and D Khakhar, GRANULAR MATTER, 25, 46 (2023). (DOI: 10.1007/s10035-023-01338-7) (abstract)

Computational study on the effect of aspect ratio on Young's modulus of boron nitride nanosheets, N Kumari and SK Sarangi, PHYSICA SCRIPTA, 98, 085004 (2023). (DOI: 10.1088/1402-4896/acdccd) (abstract)

Prediction of ionic conductivity from adiabatic heating in non- equilibrium molecular dynamics on various test systems, P Ungerer and B Minisini, JOURNAL OF MOLECULAR MODELING, 29, 234 (2023). (DOI: 10.1007/s00894-023-05640-2) (abstract)

A molecular dynamics study on the thermal properties of lithiated silicon nanowires, F Hasheminia and Y Bahari and A Rajabpour, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 129, 546 (2023). (DOI: 10.1007/s00339-023-06823-7) (abstract)

Interfaces in reinforced epoxy resins: from molecular scale understanding towards mechanical properties, J Konrad and D Zahn, JOURNAL OF MOLECULAR MODELING, 29, 243 (2023). (DOI: 10.1007/s00894-023-05654-w) (abstract)

Overview of emerging hybrid and composite materials for space applications, JC Ince and M Peerzada and LD Mathews and AR Pai and A Al-qatatsheh and S Abbasi and Y Yin and N Hameed and AR Duffy and AK Lau and NV Salim, ADVANCED COMPOSITES AND HYBRID MATERIALS, 6, 130 (2023). (DOI: 10.1007/s42114-023-00678-5) (abstract)

Shock Wave-Induced Dynamic Mechanical Behavior of Calcium Silicate Aluminate Hydrate at the Molecular Scale, P Shi and YX Lin and T Guo and MX Fang and C Wang and YM Tu and G Sas and L Elfgren, JOURNAL OF MATERIALS IN CIVIL ENGINEERING, 35, 04023232 (2023). (DOI: 10.1061/JMCEE7.MTENG-15003) (abstract)

Amorphous cis-1,4-polybutadiene P-V-T properties from atomistic simulations, A Shamsieva and I Piyanzina and B Minisini, JOURNAL OF MOLECULAR MODELING, 29, 249 (2023). (DOI: 10.1007/s00894-023-05658-6) (abstract)

Molecular Insight into the Formation and Fracture Process of Sodium Aluminosilicate Hydrate Gels, DS Hou and MQ Sun and MH Wang and XM Wan and Z Chen and XP Wang and Y Zhang and P Wang, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 15542-15555 (2023). (DOI: 10.1021/acs.jpcc.3c02632) (abstract)

Structure and self-diffusivity of alkali-halide electrolytes in neutral and charged graphene nanochannels, E Rezlerová and F Moucka and M Predota and M Lisal, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 21579-21594 (2023). (DOI: 10.1039/d3cp03027j) (abstract)

Multiscale Reactive Model for 1,3,5-Triamino-2,4,6-trinitrobenzene Inferred by Reactive MD Simulations and Unsupervised Learning, P Lafourcade and JB Maillet and J Roche and M Sakano and BW Hamilton and A Strachan, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 15556-15572 (2023). (DOI: 10.1021/acs.jpcc.3c02678) (abstract)

Interfacial mechanical properties of periodic wrinkled graphene/polyethylene nanocomposite, F Liu and Y Zhu and RY Wu and LD Zhang and R Zou and SB Zhou and HM Ning and N Hu and C Yan, PHYSICA SCRIPTA, 98, 085955 (2023). (DOI: 10.1088/1402-4896/ace93c) (abstract)

Impact of flexibility on the aggregation of polymeric macromolecules, S Emamyari and M Mirzaei and S Mohammadinejad and D Fazli and H Fazli, EUROPEAN PHYSICAL JOURNAL E, 46, 66 (2023). (DOI: 10.1140/epje/s10189-023-00324-4) (abstract)

Shock compression of semiflexible polymers, DA Vega and P Lance and E Zorzi and RA Register and LR Gómez, SOFT MATTER, 19, 6131-6139 (2023). (DOI: 10.1039/d3sm00765k) (abstract)

Understanding the Effect of Grain Boundaries on the Mechanical Properties of Epoxy/Graphene Composites, QY Ding and N Ding and XF Chen and WY Guo and F Zairi, POLYMERS, 15, 3218 (2023). (DOI: 10.3390/polym15153218) (abstract)

Thermal Conductivity of 3C/4H-SiC Nanowires by Molecular Dynamics Simulation, KL Yin and LP Shi and XL Ma and YS Zhong and MW Li and XD He, NANOMATERIALS, 13, 2196 (2023). (DOI: 10.3390/nano13152196) (abstract)

The Effect of the Cu Interlayer on the Interfacial Microstructure and Mechanical Properties of Al/Fe Bimetal by Compound Casting, SY Liu and H Xu and BH Zhang and GW Zhang and L Bai and HQ Song and D Zhang and C Chang and H Yu and CL Yang, MATERIALS, 16, 5469 (2023). (DOI: 10.3390/ma16155469) (abstract)

Polyelectrolyte Gels: Swelling and Deswelling upon Nonlinear Deformations, ZL Wang and Y Tian and AV Dobrynin, MACROMOLECULES, 56, 6543-6551 (2023). (DOI: 10.1021/acs.macromol.3c01034) (abstract)

Interaction, Insensitivity and Thermal Conductivity of CL-20/TNT-Based Polymer-Bonded Explosives through Molecular Dynamics Simulation, SS Li and QL Li and JJ Xiao, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 24, 12067 (2023). (DOI: 10.3390/ijms241512067) (abstract)

Development of Molecular Dynamics and Research Progress in the Study of Slag, CG Zhou and JY Li and SH Wang and JJ Zhao and LQ Ai and QG Chen and QY Chen and DG Zhao, MATERIALS, 16, 5373 (2023). (DOI: 10.3390/ma16155373) (abstract)

Amorphous SiO2 Surface Irregularities and their Influence on Liquid Molecule Adsorption by Molecular Dynamics Analysis, M Takayanagi and N Fujiwara and R Seki and M Sato and Y Okuno, ECS JOURNAL OF SOLID STATE SCIENCE AND TECHNOLOGY, 12, 083003 (2023). (DOI: 10.1149/2162-8777/acec0e) (abstract)

Ultralow-energy amorphization of contaminated silicon samples investigated by molecular dynamics, GRN Defoort-Levkov and A Bahm and P Philipp, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 14, 834-849 (2023). (DOI: 10.3762/bjnano.14.68) (abstract)

Phase transition and thermal conductivity study of perovskite compounds SrBo3 (B = Zr and Hf) using PHONO3PY code for application as thermal barrier coatings, P Zhang and W Ma and CN Zhang and YY Li and Y Bai and HY Dong and ZC Xu and CW Liu, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 129, 601 (2023). (DOI: 10.1007/s00339-023-06831-7) (abstract)

Molecular Processes Leading to Shear Banding in Entangled Polymeric Solutions, M Boudaghi and BJ Edwards and B Khomami, POLYMERS, 15, 3264 (2023). (DOI: 10.3390/polym15153264) (abstract)

Morphology evolution and dynamics of sliding nanodroplets under external forces: A molecular dynamics study, WB Liu and JG Zhang and H Liu, PHYSICS OF FLUIDS, 35, 082010 (2023). (DOI: 10.1063/5.0157835) (abstract)

Closed-loop cathode recycling in solid-state batteries enabled by supramolecular electrolytes, J Bae and ZY Zhu and JJ Yan and DM Kim and Y Ko and A Jain and BA Helms, SCIENCE ADVANCES, 9, eadh9020 (2023). (DOI: 10.1126/sciadv.adh9020) (abstract)

Thermophoresis of nanoparticles in the transition regime, WW Liu and J Wang and GD Xia and ZG Li, PHYSICS OF FLUIDS, 35, 083316 (2023). (DOI: 10.1063/5.0161744) (abstract)

A comprehensive study of pyrolysis characteristics of silicone-modified phenolic aerogel matrix Nanocomposites: Kinetic Analysis, ReaxFF MD Simulations, and ANN prediction, J Xiao and GD Fang and XY Jin and B Wang and SH Meng, CHEMICAL ENGINEERING JOURNAL, 472, 145049 (2023). (DOI: 10.1016/j.cej.2023.145049) (abstract)

Enhanced interlaminar fracture toughness of CF/PEEK laminates by interleaving CNT-decorated PEEK films, XK Wang and W Jiang and Q He and C Chen and MH Zhang and ZG Huang and HM Zhou, POLYMER TESTING, 126, 108159 (2023). (DOI: 10.1016/j.polymertesting.2023.108159) (abstract)

Reactive molecular dynamics simulation and chemical kinetic modeling of ammonia/methane co-combustion, Y Guo and H Shi and H Liu and YQ Xie and YL Guan, FUEL, 354, 129341 (2023). (DOI: 10.1016/j.fuel.2023.129341) (abstract)

Glass transition temperatures of binary oxides from ab initio simulations, K Prasai and R Bassiri and HP Cheng and MM Fejer, APL MATERIALS, 11, 081113 (2023). (DOI: 10.1063/5.0156863) (abstract)

Barrier-free predictions of short-range ordering/clustering kinetics in binary FCC solid solutions, A Abu-Odeh and BP Uberuaga and M Asta, ACTA MATERIALIA, 257, 119185 (2023). (DOI: 10.1016/j.actamat.2023.119185) (abstract)

Electrolytes with moderate lithium polysulfide solubility for high- performance long- calendar- life lithium-sulfur batteries, X Gao and Z Yu and JY Wang and XL Zheng and YS Ye and HX Gong and X Xiao and YF Yang and YL Chen and SE Bone and LC Greenburg and P Zhang and HC Su and J Affeld and ZN Bao and Y Cui, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2301260120 (2023). (DOI: 10.1073/pnas.2301260120) (abstract)

Rarefied gas-surface interaction under multi-incidence parameter coupling conditions: A molecular dynamics simulation, Q Miao and LQ Li and XC Pi and Y Qiu and M Fang, PHYSICS OF FLUIDS, 35, 082113 (2023). (DOI: 10.1063/5.0158715) (abstract)

Interaction of 1/2<111> interstitial dislocation loop with hydrogen and helium in tungsten: molecular dynamics simulation, BC Xu and XC Li and JL Wang and YW Li and XD Pan and YM Lyu and HS Zhou and GN Luo, MATERIALS RESEARCH EXPRESS, 10, 086509 (2023). (DOI: 10.1088/2053-1591/acf0a0) (abstract)

Insights into the microstructure, property, and metallurgy mechanism of 93WNiFe/steel diffusion bonding joint utilizing a NiFeW solid solution interlayer, Z Zhang and JW Qu and ZH Zhang and JH Huang and SH Chen and Z Ye and J Yang, MATERIALS CHARACTERIZATION, 204, 113220 (2023). (DOI: 10.1016/j.matchar.2023.113220) (abstract)

Molecular Dynamic Simulation and Experiment Validation on the Diffusion Behavior of Diffusion Welded Fe-Ti by Hot Isostatic Pressing Process, C Gu and S Zeng and WL Peng and GQ You and JH Zhao and YJ Wang, MATERIALS, 16, 5626 (2023). (DOI: 10.3390/ma16165626) (abstract)

Over- and Undercoordinated Atoms as a Source of Electron and Hole Traps in Amorphous Silicon Nitride (a-Si3N4), C Wilhelmer and D Waldhoer and L Cvitkovich and D Milardovich and M Waltl and T Grasser, NANOMATERIALS, 13, 2286 (2023). (DOI: 10.3390/nano13162286) (abstract)

Modified Taylor Impact Tests with Profiled Copper Cylinders: Experiment and Optimization of Dislocation Plasticity Model, ES Rodionov and VV Pogorelko and VG Lupanov and PN Mayer and AE Mayer, MATERIALS, 16, 5602 (2023). (DOI: 10.3390/ma16165602) (abstract)

The Shock-Induced Deformation and Spallation Failure of Bicrystal Copper with a Nanoscale Helium Bubble via Molecular Dynamics Simulations, Q Zhu and JL Shao and P Wang, NANOMATERIALS, 13, 2308 (2023). (DOI: 10.3390/nano13162308) (abstract)

In Situ Observation of High Bending Strain Recoverability in Au Nanowires, LY Kong and G Cao and HF Zhou and JW Wang, CRYSTALS, 13, 1159 (2023). (DOI: 10.3390/cryst13081159) (abstract)

Structure and Properties of Water in a New Model of the 10-A Phase: Classical and Ab Initio Atomistic Computational Modeling, EV Tararushkin and GS Smirnov and AG Kalinichev, MINERALS, 13, 1018 (2023). (DOI: 10.3390/min13081018) (abstract)

Revealing the Thermodynamic Characteristics, Bonding Behavior, and Failure Patterns of the Asphalt-Aggregate Interface Containing SBS/CNT Micronanoparticles at the Molecular Scale, RR Wang and YC Cai and JL Li and M Zhai and XF Wang, JOURNAL OF MATERIALS IN CIVIL ENGINEERING, 35, 04023253 (2023). (DOI: 10.1061/JMCEE7.MTENG-15733) (abstract)

Molecular dynamics study on nanoscale scratch characteristics of FeNiCrCoAl high-entropy alloy, L Luo and JZ Wu, AIP ADVANCES, 13, 085227 (2023). (DOI: 10.1063/5.0166053) (abstract)

Fluctuotaxis: Nanoscale directional motion away from regions of fluctuation, Y Chen and FY Zhu and JT Leng and TQ Ying and JW Jiang and Q Zhou and TC Chang and WL Guo and HJ Gao, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2220500120 (2023). (DOI: 10.1073/pnas.2220500120) (abstract)

Molecular Simulation of Water Structure in Narrow Slitlike Pores, YD Fomin and EN Tsiok and SA Bobkov and VN Ryzhov, COLLOID JOURNAL, 85, 605-628 (2023). (DOI: 10.1134/S1061933X23600525) (abstract)

Unraveling the influence of surface roughness on oil displacement by Janus nanoparticles, YH Chang and SB Xiao and R Ma and ZL Zhang and JY He, PETROLEUM SCIENCE, 20, 2512-2520 (2023). (DOI: 10.1016/j.petsci.2023.02.006) (abstract)

Coexistence of slow and fast dynamics in interfacial water around a carbon nanotube, Y Kioka and T Hara and Y Maekawa and K Sasaoka and Y Homma and T Yamamoto, JAPANESE JOURNAL OF APPLIED PHYSICS, 62, 085003 (2023). (DOI: 10.35848/1347-4065/aced75) (abstract)

Atomistic Modeling of Symmetric and Asymmetric Σ5 (001) Tilt Grain Boundaries in Niobium: Structure, Energy, Point Defects, and Grain- Boundary Self-Diffusion, ME Stupak and MG Urazaliev and VV Popov, PHYSICS OF METALS AND METALLOGRAPHY, 124, 801-806 (2023). (DOI: 10.1134/S0031918X23601105) (abstract)

Study on micro-crack propagation mechanism in different positions of single crystal titanium at nanoscale, JY Li and ZX Zheng and X Zang and YX Sun and LG Dong and JH Liu, MATERIALS TODAY COMMUNICATIONS, 36, 106562 (2023). (DOI: 10.1016/j.mtcomm.2023.106562) (abstract)

Adsorption and migration of Cs and Na ions in geopolymers and zeolites, E Duque-Redondo and K Yamada and E Masoero and JB Prieto and H Manzano, MATERIALS TODAY COMMUNICATIONS, 36, 106496 (2023). (DOI: 10.1016/j.mtcomm.2023.106496) (abstract)

Effect of Many-Particle Interactions on the Transport Properties of Low-Energy Ions in Carbon Nanotubes, EA Vorobyeva and AV Stepanov and AP Evseev, MOSCOW UNIVERSITY PHYSICS BULLETIN, 78, 551-556 (2023). (DOI: 10.3103/S0027134923040227) (abstract)

Influence characteristics of water penetration on fibre-reinforced polymer/rigid polyurethane foam interface of the composite cross-arm considering natural ageing, J Xie and Z Zhou and ZQ Liu and HA Tian and SG Zhang and Q Xie, HIGH VOLTAGE (2023). (DOI: 10.1049/hve2.12353) (abstract)

Depicting Defects in Metallic Glasses by Atomic Vibrational Entropy, XQ Lu and SD Feng and L Li and LM Wang and RP Liu, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 6998-7006 (2023). (DOI: 10.1021/acs.jpclett.3c01674) (abstract)

Thermal Conductivity of Water at Extreme Conditions, CZ Zhang and M Puligheddu and LF Zhang and R Car and G Galli, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 7011-7017 (2023). (DOI: 10.1021/acs.jpcb.3c02972) (abstract)

Electronegativity Force Field for Prediction of Elastic Moduli, CB Zhang and EL Gao, JOURNAL OF PHYSICAL CHEMISTRY A, 127, 6628-6634 (2023). (DOI: 10.1021/acs.jpca.3c03173) (abstract)

Atomic Local Ordering and Alloying Effects on the Mg3(Sb1-x Bi x )2 Thermoelectric Material, P Ouyang and MH Yuan and PB Tang and Q Zhang and SH Liu and J Shuai and XG Li, ACS APPLIED MATERIALS & INTERFACES, 15, 37554-37562 (2023). (DOI: 10.1021/acsami.3c07801) (abstract)

Comparison of Friction Parametrization from Dynamics and Material Properties for a Coarse-Grained Polymer Melt, LC Johnson and F Phelan, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 7054-7069 (2023). (DOI: 10.1021/acs.jpcb.3c03273) (abstract)

Molecular Dynamics Simulation of Hygroscopic Aging Effects in Epoxy Polymer, MFN Taufique and M Losada and S Hamel and N Goldman and MJ DiTucci and L Pagnotti and D Willis and M Torres and R Devanathan, INTEGRATING MATERIALS AND MANUFACTURING INNOVATION, 12, 185-195 (2023). (DOI: 10.1007/s40192-023-00296-5) (abstract)

Size-dependent methanol oxidation behavior of Pd-Ag synthesized by the high-temperature shock method, C Liu and Z Hu and H Li and YS Qiu and WB Zhao and W Zhou and S Hu, SCIENCE CHINA-MATERIALS, 66, 3555-3564 (2023). (DOI: 10.1007/s40843-023-2500-5) (abstract)

Molecular Dynamics Study of Gas-Surface Interactions on β-Cristobalite Surface, SK Naspoori and A Appar and R Kumar and KK Kammara, JOURNAL OF SPACECRAFT AND ROCKETS (2023). (DOI: 10.2514/1.A35596) (abstract)

Patterning two-dimensional semiconductors with thermal etching, MM Liu and ZW Huang and YK Guo and ZW Zhang and LQ Zhang and HM Zhang and J Zhong and SH Li and W Deng and D Wang and W Li and Y Huangfu and XD Yang and XD Duan, INFOMAT, 5 (2023). (DOI: 10.1002/inf2.12474) (abstract)

Rapid acquisition of liquid thermophysical properties from pure metals to quaternary alloys by proposing a machine learning strategy, RL Xiao and KL Liu and Y Ruan and B Wei, APPLIED PHYSICS LETTERS, 123, 052204 (2023). (DOI: 10.1063/5.0160046) (abstract)

Observation of defect density dependent elastic modulus of graphene, H Li and E Gürbüz and S Haldar and T Hussain and XX Zheng and XL Ye and SW Makumi and TB Duan and SHM Jafri and L Daukiya and L Simon and A Karton and B Sanyal and K Leifer, APPLIED PHYSICS LETTERS, 123, 053102 (2023). (DOI: 10.1063/5.0157104) (abstract)

Mechanical characteristics and failure behavior of puckered and buckled allotropes of antimonene nanotubes: a molecular dynamics study, M Cetin and M Kirca, PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2023). (DOI: 10.1039/d3cp02026f) (abstract)

Investigating surface effect on stress concentration in amorphous carbon materials with nano-scale pores: A molecular dynamics study, A Banna and S Roy, MECHANICS OF MATERIALS, 184, 104750 (2023). (DOI: 10.1016/j.mechmat.2023.104750) (abstract)

A statistics-based study and machine-learning of stacking fault energies in HEAs, X Liu and YX Zhu and CW Wang and KN Han and L Zhao and S Liang and MS Huang and ZH Li, JOURNAL OF ALLOYS AND COMPOUNDS, 966, 171547 (2023). (DOI: 10.1016/j.jallcom.2023.171547) (abstract)

A universal law for the pattern evolution of fullerene-based sandwiches, YX Xue and JW Jiang and HS Park, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 281, 112419 (2023). (DOI: 10.1016/j.ijsolstr.2023.112419) (abstract)

Influence of nanofiller agglomeration on fracture properties of polymer nanocomposite: Insights from atomistic simulation, BR Abhiram and D Ghosh, ENGINEERING FRACTURE MECHANICS, 290, 109503 (2023). (DOI: 10.1016/j.engfracmech.2023.109503) (abstract)

Surface phonon localization and heat flux regulation in nanophononic metamaterials, J Zhang and HC Zhang and S Chen and G Zhang, APPLIED PHYSICS LETTERS, 123, 052202 (2023). (DOI: 10.1063/5.0155798) (abstract)

Collective ion dynamics in Coulomb one-component plasmas within the self-consistent relaxation theory, II Fairushin and AV Mokshin, PHYSICAL REVIEW E, 108, 015206 (2023). (DOI: 10.1103/PhysRevE.108.015206) (abstract)

Hybrid potential model with high feasibility and flexibility for metallic and covalent solids, BN Yao and ZR Liu and D Legut and RF Zhang, PHYSICAL REVIEW B, 108, 024108 (2023). (DOI: 10.1103/PhysRevB.108.024108) (abstract)

Effect of Cu and Mg co-segregation on the strength of the Al grain boundaries: A molecular dynamics simulation, YW Cui and KK Song and Y Bao and YX Zhu and Q Liu and P Qian, COMPUTATIONAL MATERIALS SCIENCE, 229, 112391 (2023). (DOI: 10.1016/j.commatsci.2023.112391) (abstract)

Friction resonance in commensurate and incommensurate states, Y Dong and FM Lian and Y Tao and YS Ding and WB Hui and ZY Rui, TRIBOLOGY INTERNATIONAL, 188, 108830 (2023). (DOI: 10.1016/j.triboint.2023.108830) (abstract)

CO2 absorption enhancement in low transition temperature mixtures-based nanofluids: Experiments and modeling, Q Yi and CA Zhao and CB Lv and GH Wan and MM Meng and LY Sun, SEPARATION AND PURIFICATION TECHNOLOGY, 325, 124584 (2023). (DOI: 10.1016/j.seppur.2023.124584) (abstract)

Correlating atomistic characteristics of zeolites to their 3D-Printed Macro structural properties for prediction of mechanical response, J Kim and M Hong and J Song and N Kim and K Min, MATERIALS & DESIGN, 233, 112189 (2023). (DOI: 10.1016/j.matdes.2023.112189) (abstract)

Stepwise dissolution of silica surface in alkaline solution revealed by molecular modeling, M Sun and XJ Gao and Z Zhang and CY Zou and DB Xin and GQ Geng, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 106, 6586-6601 (2023). (DOI: 10.1111/jace.19355) (abstract)

AI powered, automated discovery of polymer membranes for carbon capture, R Giro and HH Hsu and A Kishimoto and T Hama and RF Neumann and BQ Luan and S Takeda and L Hamada and MB Steiner, NPJ COMPUTATIONAL MATERIALS, 9, 133 (2023). (DOI: 10.1038/s41524-023-01088-3) (abstract)

Symbiotically engineered crystalline-amorphous nanostructure in a strong-yet-stable Al alloy with large twinning-induced plasticity, GY Li and JY Zhang and Y Yang and YQ Wang and LQ Wang and Y Lu and JH Luan and G Liu and J Sun, ACTA MATERIALIA, 257, 119192 (2023). (DOI: 10.1016/j.actamat.2023.119192) (abstract)

Defect-induced inhomogeneous atomic environments in complex concentrated alloys, YH Xia and S Lyu and W Li and Y Chen and AH Ngan, INTERNATIONAL JOURNAL OF PLASTICITY, 169, 103719 (2023). (DOI: 10.1016/j.ijplas.2023.103719) (abstract)

A molecular dynamics study on ionic current rectification of ultra- narrow conical nanopore, XD He and JL Chen, JOURNAL OF MOLECULAR LIQUIDS, 387, 122679 (2023). (DOI: 10.1016/j.molliq.2023.122679) (abstract)

Elastic constants of nano-scale hydrated cement paste composites using reactive molecular dynamics simulations to homogenization of hardened cement paste mechanical properties, S Hoeun and F Bernard and F Grondin and S Kamali-Bernard and SY Alam, MATERIALS TODAY COMMUNICATIONS, 36, 106671 (2023). (DOI: 10.1016/j.mtcomm.2023.106671) (abstract)

Uncovering metallic glasses hidden vacancy-like motifs using machine learning, SY Yuan and AY Liang and C Liu and A Nakano and K Nomura and PS Branicio, MATERIALS & DESIGN, 233, 112185 (2023). (DOI: 10.1016/j.matdes.2023.112185) (abstract)

Computation of Electrical Conductivities of Aqueous Electrolyte Solutions: Two Surfaces, One Property, S Blazquez and JLF Abascal and J Lagerweij and P Habibi and P Dey and TJH Vlugt and OA Moultos and C Vega, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 5380-5393 (2023). (DOI: 10.1021/acs.jctc.3c00562) (abstract)

Identifying crack tip position and stress intensity factors from displacement data, S Gupta and G West and MA Wilson and SJ Grutzik and DH Warner, INTERNATIONAL JOURNAL OF FRACTURE, 243, 47-63 (2023). (DOI: 10.1007/s10704-023-00729-4) (abstract)

Understanding the role of polymers on the nucleating behavior of water in dilute supercooled solutions, A Indra and M Bhendale and JK Singh, JOURNAL OF CHEMICAL PHYSICS, 159, 044502 (2023). (DOI: 10.1063/5.0153670) (abstract)

Charge equilibration model with shielded long-range Coulomb for reactive molecular dynamics simulations, U Nwankwo and YD Wang and CH Lam and N Onofrio, JOURNAL OF CHEMICAL PHYSICS, 159, 044104 (2023). (DOI: 10.1063/5.0150280) (abstract)

Liquid state theory study of the phase behavior and macromolecular scale structure of model biomolecular condensates, G Shi and KS Schweizer, JOURNAL OF CHEMICAL PHYSICS, 159, 044904 (2023). (DOI: 10.1063/5.0153938) (abstract)

PyL3dMD: Python LAMMPS 3D molecular descriptors package, P Panwar and QP Yang and A Martini, JOURNAL OF CHEMINFORMATICS, 15, 69 (2023). (DOI: 10.1186/s13321-023-00737-5) (abstract)

Partial proton ordering during phase transition in Friedel's salt, AA Glushak and GS Smirnov, APPLIED CLAY SCIENCE, 243, 107072 (2023). (DOI: 10.1016/j.clay.2023.107072) (abstract)

Molecular simulation and machine learning tools to predict bioglass modulus of elasticity, VFS Alencar and JCA Oliveira and AS Pereira and SMP Lucena, JOURNAL OF NON-CRYSTALLINE SOLIDS, 618, 122507 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122507) (abstract)

Strain sensitivity and microscopic deformation mechanism of graphene foam containing active nanoparticles under magnetic fields, MB Khan and C Wang and S Wang and SH Chen, MECHANICS OF MATERIALS, 184, 104752 (2023). (DOI: 10.1016/j.mechmat.2023.104752) (abstract)

Machine-learned acceleration for molecular dynamics in CASTEP, TK Stenczel and Z El-Machachi and G Liepuoniute and JD Morrow and AP Bartok and MIJ Probert and G Csanyi and VL Deringer, JOURNAL OF CHEMICAL PHYSICS, 159, 044803 (2023). (DOI: 10.1063/5.0155621) (abstract)

Unconventional colloidal aggregation in chiral bacterial baths, D Grober and I Palaia and MC Uçar and E Hannezo and A Saric and J Palacci, NATURE PHYSICS, 19, 1680-+ (2023). (DOI: 10.1038/s41567-023-02136-x) (abstract)

Exploring the configuration space of elemental carbon with empirical and machine learned interatomic potentials, GA Marchant and MA Caro and B Karasulu and LB Pártay, NPJ COMPUTATIONAL MATERIALS, 9, 131 (2023). (DOI: 10.1038/s41524-023-01081-w) (abstract)

Multi-aspect simulation insight on thermolysis mechanism and interaction of NTO/HMX-based plastic-bonded explosives: a new conception of the mixed explosive model, XF Yuan and Y Huang and SH Zhang and RJ Gou and SF Zhu and QJ Guo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 20951-20968 (2023). (DOI: 10.1039/d3cp00494e) (abstract)

Computational Framework Combining Quantum Mechanics, Molecular Dynamics, and Deep Neural Networks to Evaluate the Intrinsic Properties of Materials, A Lanjan and Z Moradi and S Srinivasan, JOURNAL OF PHYSICAL CHEMISTRY A, 127, 6603-6613 (2023). (DOI: 10.1021/acs.jpca.3c02887) (abstract)

Role of stacking fault energy in confined layer slip in nanolaminated Cu, WS Ji and WR Jian and YQ Su and SZ Xu and IJ Beyerlein, JOURNAL OF MATERIALS SCIENCE (2023). (DOI: 10.1007/s10853-023-08779-8) (abstract)

Impact of surface physisorption on gas scattering dynamics, YC Chen and L Gibelli and J Li and MK Borg, JOURNAL OF FLUID MECHANICS, 968, A4 (2023). (DOI: 10.1017/jfm.2023.496) (abstract)

Research on the dynamic plasticity mechanism of additive manufactured nickel-chromium-molybdenum corrosion-resistant alloy steel under impact load, ZP Hao and JC Hu and YH Fan and LJ Li and LH Kong, ENGINEERING FAILURE ANALYSIS, 152, 107503 (2023). (DOI: 10.1016/j.engfailanal.2023.107503) (abstract)

Development of a machine-learning interatomic potential for uranium under the moment tensor potential framework, HJ Chen and DW Yuan and HY Geng and WY Hu and BW Huang, COMPUTATIONAL MATERIALS SCIENCE, 229, 112376 (2023). (DOI: 10.1016/j.commatsci.2023.112376) (abstract)

Investigations on thermomechanical and structure properties of pure and wet polyimine networks by molecular dynamics simulations, KY Zhang and YG Sun and H Yang and YF Guo, MATERIALS TODAY COMMUNICATIONS, 36, 106758 (2023). (DOI: 10.1016/j.mtcomm.2023.106758) (abstract)

Atomistic insight into the defect-induced tunable plasticity and electronic properties of tetragonal zirconia, S Fazeli and P Brault and A Caillard and AL Thomann and E Millon and S Atmane and C Coutanceau, MATERIALS TODAY COMMUNICATIONS, 36, 106731 (2023). (DOI: 10.1016/j.mtcomm.2023.106731) (abstract)

Mechanical properties and pore network connectivity of sodium montmorillonite as predicted by a coarse-grained molecular model, YT Zhang and G Opletal and S Briggs and WJ Binns and LK Béland, APPLIED CLAY SCIENCE, 243, 107077 (2023). (DOI: 10.1016/j.clay.2023.107077) (abstract)

Beyond Orowan hardening: Mapping the four distinct mechanisms associated with dislocation-precipitate interaction, SY Peng and ZL Wang and J Li and QH Fang and YJ Wei, INTERNATIONAL JOURNAL OF PLASTICITY, 169, 103710 (2023). (DOI: 10.1016/j.ijplas.2023.103710) (abstract)

Achieving strength-ductility synergy in metallic glasses via electric current-enhanced structural fluctuations, HP Ding and P Gong and W Chen and Z Peng and HT Bu and M Zhang and XF Tang and JS Jin and L Deng and GQ Xie and XY Wang and KF Yao and J Schroers, INTERNATIONAL JOURNAL OF PLASTICITY, 169, 103711 (2023). (DOI: 10.1016/j.ijplas.2023.103711) (abstract)

Equation of state for active matter, S Cameron and M Mosayebi and R Bennett and TB Liverpool, PHYSICAL REVIEW E, 108, 014608 (2023). (DOI: 10.1103/PhysRevE.108.014608) (abstract)

Nonmonotonous Translocation Time of Polymers across Pores, E Locatelli and V Bianco and C Valeriani and P Malgaretti, PHYSICAL REVIEW LETTERS, 131, 048101 (2023). (DOI: 10.1103/PhysRevLett.131.048101) (abstract)

AlphaMat: a material informatics hub connecting data, features, models and applications, ZL Wang and A Chen and KH Tao and JF Cai and YQ Han and J Gao and SM Ye and SW Wang and I Ali and JJ Li, NPJ COMPUTATIONAL MATERIALS, 9, 130 (2023). (DOI: 10.1038/s41524-023-01086-5) (abstract)

Conformation and Dynamics along the Chain Contours of Polymer-Grafted Nanoparticles, Y Wei and QH Chen and HH Zhao and PW Duan and LQ Zhang and J Liu, LANGMUIR, 39, 11003-11015 (2023). (DOI: 10.1021/acs.langmuir.3c01238) (abstract)

A Molecular Dynamics Study on Nanobubble Coalescence Events in Heterogeneous Nucleation on a Hydrophilic Surface, LL Li and XD Li and I Cole and SCP Cheung, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 62, 16949-16957 (2023). (DOI: 10.1021/acs.iecr.3c01392) (abstract)

Quantitative Simulations of Siloxane Adsorption in Metal-Organic Frameworks, JY Chng and DS Sholl, ACS APPLIED MATERIALS & INTERFACES, 15, 37828-37836 (2023). (DOI: 10.1021/acsami.3c07158) (abstract)

Anisotropic crystal orientations dependent mechanical properties and fracture mechanisms in zinc blende ZnTe nanowires, ASMJ Islam and MS Islam and MS Hasan and K Hosen and MS Akbar and AG Bhuiyan and J Park, RSC ADVANCES, 13, 22800-22813 (2023). (DOI: 10.1039/d3ra03825d) (abstract)

Molecular Structure and Conformational Design of Donor-Acceptor Conjugated Polymers to Enable Predictable Optoelectronic Property, ZQ Cao and SA Tolba and ZF Li and GT Mason and Y Wang and CW Do and S Rondeau-Gagné and WJ Xia and XD Gu, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202302178) (abstract)

Molecular Insight into the Effects of Clustering on the Dynamics of Ionomers in Solutions, SS Mohottalalage and C Kosgallana and M Senanayake and S Wijesinghe and NC Osti and D Perahia, ACS MACRO LETTERS, 12, 1118-1124 (2023). (DOI: 10.1021/acsmacrolett.3c00353) (abstract)

Molecular dynamics exploration of helium bubble nucleation and growth mechanisms in Fe70Ni11Cr19 austenitic stainless steel, XW Zhou, RSC ADVANCES, 13, 23236-23243 (2023). (DOI: 10.1039/d3ra03969b) (abstract)

A hollow void catalyst of Co@C(Z-d)@void@CeO2 for enhancing the performance and stability of the Fischer-Tropsch synthesis, M Safari and A Haghtalab and FA Roghabadi, RSC ADVANCES, 13, 23223-23235 (2023). (DOI: 10.1039/d3ra04884e) (abstract)

Molecular dynamics simulations of electrified interfaces including the metal polarisation, S Ntim and M Sulpizi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2023). (DOI: 10.1039/d3cp01472j) (abstract)

Ultralow reaction barriers for CO oxidation in Cu-Au nanoclusters, AA Mikhailova and SV Lepeshkin and VS Baturin and AP Maltsev and YA Uspenskii and AR Oganov, NANOSCALE (2023). (DOI: 10.1039/d3nr02044d) (abstract)

Viscosity evolution of water glycol in deep-sea environment at high pressure and low temperature, X Dingcheng and D Yipan and W Zhenyao and L Tianhao and L Yinshui, JOURNAL OF MOLECULAR LIQUIDS, 387, 122387 (2023). (DOI: 10.1016/j.molliq.2023.122387) (abstract)

A microcracking-based model for the dynamic failure of carbon/carbon composites, QL Shen and GM Yang and CX Xiao and Q Song and HJ Li and XY Yao and M Fu, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 260, 108625 (2023). (DOI: 10.1016/j.ijmecsci.2023.108625) (abstract)

Atomistic characterization of multi nano-crystal formation process in Fe-Cr-Ni alloy during directional solidification: Perspective to the additive manufacturing, S Kumar and S Nandi and SK Pattanayek and M Madan and B Kaushik and R Kumar and KG Krishna, MATERIALS CHEMISTRY AND PHYSICS, 308, 128242 (2023). (DOI: 10.1016/j.matchemphys.2023.128242) (abstract)

Deep learning modeling in microscopy imaging: A review of materials science applications, M Ragone and R Shahabazian-Yassar and F Mashayek and V Yurkiv, PROGRESS IN MATERIALS SCIENCE, 138, 101165 (2023). (DOI: 10.1016/j.pmatsci.2023.101165) (abstract)

Interplay of shell evolution and oxidation depth on the ignition and combustion behavior of aluminum nanoparticles, YM Lu and LL Ye and F Wang and L Zhang and YB Bi and HY Cong and MS Bi, FUEL, 353, 129260 (2023). (DOI: 10.1016/j.fuel.2023.129260) (abstract)

Third element diffusion induced amorphization of NiTi in a NiTi-Nb nanocomposite, S Bakhtiari and A Agrawal and H Yang and R Mirzaeifar and LS Cui and DQ Jiang and YN Liu, ACTA MATERIALIA, 257, 119180 (2023). (DOI: 10.1016/j.actamat.2023.119180) (abstract)

Lattice thermal conductivity calculation of phosphorene using molecular dynamics and spectral energy density, N Naghdiani and AAS Dodaran, SOLID STATE COMMUNICATIONS, 371, 115263 (2023). (DOI: 10.1016/j.ssc.2023.115263) (abstract)

Dependence of simulated radiation damage on crystal structure and atomic misfit in metals, JC Stimac and C Serrao and JK Mason, JOURNAL OF NUCLEAR MATERIALS, 585, 154633 (2023). (DOI: 10.1016/j.jnucmat.2023.154633) (abstract)

Atomistic modeling of Mg-Al-Zn solid-liquid interfacial free energy, YC Sun and YG Chen, COMPUTATIONAL MATERIALS SCIENCE, 229, 112398 (2023). (DOI: 10.1016/j.commatsci.2023.112398) (abstract)

Spatial stress correlations in strong colloidal gel systems, DS Dagur and C Mondal and S Roy, PHYSICAL REVIEW B, 108, 024106 (2023). (DOI: 10.1103/PhysRevB.108.024106) (abstract)

Charge carrier transport properties of twin domains in halide perovskites, D Kim and JS Yun and A Sagotra and A Mattoni and P Sharma and J Kim and DS Lee and S Lim and P O'Reilly and L Brinkman and MA Green and SJ Huang and A Ho-Baillie and C Cazorla and J Seidel, JOURNAL OF MATERIALS CHEMISTRY A, 11, 16743-16754 (2023). (DOI: 10.1039/d3ta02565a) (abstract)

Developing Hybrid All-Atom and Ultra-Coarse-Grained Models to Investigate Taxol-Binding and Dynein Interactions on Microtubules, JY Zha and F Xia, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 5621-5632 (2023). (DOI: 10.1021/acs.jctc.3c00275) (abstract)

Coarse-Grained Molecular Simulation of Bolapolyphiles with a Multident Lateral Chain: Formation and Structural Analysis of Cubic Network Phases, YY Sun and FA Escobedo, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2023). (DOI: 10.1021/acs.jctc.3c00395) (abstract)

Molecular simulations of the vapour-liquid coexistence curve of square- well dimer fluids, F Sastre and FJ Blas, MOLECULAR PHYSICS, 121 (2023). (DOI: 10.1080/00268976.2023.2238092) (abstract)

Investigation of mechanical properties and structural integrity of graphene aerogels via molecular dynamics simulations, BW Zheng and C Liu and Z Li and C Carraro and R Maboudian and DG Senesky and GX Gu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 21897-21907 (2023). (DOI: 10.1039/d3cp02585c) (abstract)

Sequential transmutation of prismatic dislocations during {1122} twin- slip interaction in titanium, S Zhou and P Chen and M Zha and YF Zhu and B Li and HY Wang, SCRIPTA MATERIALIA, 236, 115678 (2023). (DOI: 10.1016/j.scriptamat.2023.115678) (abstract)

Design and mechanical properties of SiC reinforced Gd2O3/6061Al neutron shielding composites, XP Lian and WR Xu and P Zhang and WX Wang and L Xie and XP Chen, CERAMICS INTERNATIONAL, 49, 27707-27715 (2023). (DOI: 10.1016/j.ceramint.2023.04.092) (abstract)

Atomistic modeling of metal-nonmetal interphase boundary diffusion, I Chesser and RK Koju and A Vellore and Y Mishin, ACTA MATERIALIA, 257, 119172 (2023). (DOI: 10.1016/j.actamat.2023.119172) (abstract)

Effect of ultrasonic vibration on the deformation through indentation test and molecular dynamics simulation, ZY Zhou and QY Zheng and Y Li and ZG Jiang and ZP Yuan and ZY Piao, MECHANICS OF MATERIALS, 184, 104744 (2023). (DOI: 10.1016/j.mechmat.2023.104744) (abstract)

An automated and portable method for selecting an optimal GPU frequency, G Ali and M Side and S Bhalachandra and NJ Wright and Y Chen, FUTURE GENERATION COMPUTER SYSTEMS-THE INTERNATIONAL JOURNAL OF ESCIENCE, 149, 71-88 (2023). (DOI: 10.1016/j.future.2023.07.011) (abstract)

Detecting dynamic domains and local fluctuations in complex molecular systems via timelapse neighbors shuffling, M Crippa and A Cardellini and C Caruso and GM Pavan, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2300565120 (2023). (DOI: 10.1073/pnas.2300565120) (abstract)

Many-body mechanochemistry: Intramolecular stran in condensed matter chemistry, BW Hamilton and A Strachan, PHYSICAL REVIEW MATERIALS, 7, 075601 (2023). (DOI: 10.1103/PhysRevMaterials.7.075601) (abstract)

Development of a new quantum trajectory molecular dynamics framework, P Svensson and T Campbell and F Graziani and Z Moldabekov and N Lyu and VS Batista and S Richardson and SM Vinko and G Gregori, PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 381, 20220325 (2023). (DOI: 10.1098/rsta.2022.0325) (abstract)

Dynamic topological domain walls driven by lithium intercalation in graphene, Y Endo and X Yan and M Li and R Akiyama and C Brandl and JZ Liu and R Hobara and S Hasegawa and WS Wan and KS Novoselov and WX Tang, NATURE NANOTECHNOLOGY, 18, 1154-+ (2023). (DOI: 10.1038/s41565-023-01463-7) (abstract)

Molecular Weight Dependence of Surface Tension of Poly(ethylene oxide) Solution, JW Zhang and L Qian and JJ Zhou and GZ Zhang, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 6743-6750 (2023). (DOI: 10.1021/acs.jpcb.3c01719) (abstract)

Primary radiation damage in tungsten-based high-entropy alloy: Interatomic potential and collision cascade simulations, YC Chen and XC Liao and RY Qiu and LX Liu and WY Hu and HQ Deng, JOURNAL OF NUCLEAR MATERIALS, 585, 154646 (2023). (DOI: 10.1016/j.jnucmat.2023.154646) (abstract)

Suppression of volume expansion in Sn-M (M= Cu, Mn, Ni) alloy anode materials for sodium ion battery, Y Kim and BJ Lee, JOURNAL OF POWER SOURCES, 580, 233438 (2023). (DOI: 10.1016/j.jpowsour.2023.233438) (abstract)

Surface Heterogeneity Affects Adsorption Selectivity for Co2 Over Ch4 in Bare Mesostructured Silica with 2D Hexagonal Symmetry and Different Pore Size, P Carta and MA Scorciapino, ADVANCED MATERIALS INTERFACES, 10 (2023). (DOI: 10.1002/admi.202300196) (abstract)

Sub-Micrometer Phonon Mean Free Paths in Metal-Organic Frameworks Revealed by Machine Learning Molecular Dynamics Simulations, PH Ying and T Liang and K Xu and J Zhang and JB Xu and Z Zhong and ZY Fan, ACS APPLIED MATERIALS & INTERFACES, 15, 36412-36422 (2023). (DOI: 10.1021/acsami.3c07770) (abstract)

CoFeNiTix and CrFeNiTix high entropy alloy thin films microstructure formation, AY Liang and DC Goodelman and AM Hodge and D Farkas and PS Branicio, ACTA MATERIALIA, 257, 119163 (2023). (DOI: 10.1016/j.actamat.2023.119163) (abstract)

Atomistic simulation of hardening in bcc iron-based alloys caused by nanoprecipitates, AV Karavaev and PV Chirkov and RM Kichigin and VV Dremov, COMPUTATIONAL MATERIALS SCIENCE, 229, 112383 (2023). (DOI: 10.1016/j.commatsci.2023.112383) (abstract)

Directional oxygen diffusion in Cu1.5Mn1.5O4 crystals for long reversible thermochemistry, JL Deng and CD Gu and HR Xu and G Xiao, SOLAR ENERGY MATERIALS AND SOLAR CELLS, 260, 112474 (2023). (DOI: 10.1016/j.solmat.2023.112474) (abstract)

Thermodynamic and Transport Properties of H2/H2O/NaB(OH)4 Mixtures Using the Delft Force Field (DFF/B(OH)4-), P Habibi and JRT Postma and JT Padding and P Dey and TJH Vlugt and OA Moultos, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 62, 11992-12005 (2023). (DOI: 10.1021/acs.iecr.3c01422) (abstract)

Critical dehydrogenation steps of perhydro-N-ethylcarbazole on Ru(0001) surface, CG Tang and P Permude and SX Fei and TJ Frankcombe and SC Smith and Y Liu, COMPUTATIONAL MATERIALS SCIENCE, 229, 112373 (2023). (DOI: 10.1016/j.commatsci.2023.112373) (abstract)

Simulation studies of the stability and growth kinetics of Pt-Sn phases using a machine learning interatomic potential, GY Shi and HJ Sun and SY Wang and H Jiang and C Zhang and F Zhang and KM Ho and CZ Wang, COMPUTATIONAL MATERIALS SCIENCE, 229, 112388 (2023). (DOI: 10.1016/j.commatsci.2023.112388) (abstract)

Investigation of Li2O/Na2O effect on the atomic structure and mechanical properties of aluminosilicate glasses using molecular dynamics simulation, Raman and NMR spectroscopy, Y Yang and J Han and H Zhai and Q Jiang and BJ Wang and LF Shi and SY Chen and XF Wang and X Cao, JOURNAL OF NON-CRYSTALLINE SOLIDS, 617, 122504 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122504) (abstract)

MD-Bench: A performance-focused prototyping harness for state-of-the- art short-range molecular dynamics algorithms, RRL Machado and J Eitzinger and J Laukemann and G Hager and H Koestler and G Wellein, FUTURE GENERATION COMPUTER SYSTEMS-THE INTERNATIONAL JOURNAL OF ESCIENCE, 149, 25-38 (2023). (DOI: 10.1016/j.future.2023.06.023) (abstract)

Ultrathin liquid film nucleate boiling on grooved surfaces with variational aspect ratio, ZR Li and ZY Wang and W Shao and Q Cao and Z Cui, THERMAL SCIENCE AND ENGINEERING PROGRESS, 43, 102023 (2023). (DOI: 10.1016/j.tsep.2023.102023) (abstract)

Numerical simulation of nano-cutting behaviors for polycrystalline ?-TiAl alloy: The effect of grain sizes, H Cao and ZT Guo and RC Feng and HY Li and R Fu and YC Zhou and JH Liu, JOURNAL OF MANUFACTURING PROCESSES, 102, 169-181 (2023). (DOI: 10.1016/j.jmapro.2023.07.047) (abstract)

Elastocaloric Effect in Graphene Kirigami, LAR Ribeiro Junior and MLP Junior and AF Fonseca, NANO LETTERS, 23, 8801-8807 (2023). (DOI: 10.1021/acs.nanolett.3c02260) (abstract)

Tetrabutylammonium Tribromide-Induced Synthesis of Silver Nanowires with Ultrahigh Aspect Ratio for a Flexible Transparent Film, ZY Fan and JY Wang and LL He and B Shen and J Chen and HM Mao and Y Ren and JA Yin and H Cui and HW Yang, LANGMUIR, 39, 10651-10659 (2023). (DOI: 10.1021/acs.langmuir.3c01264) (abstract)

Brittle to ductile transition during compression of glassy nanoparticles studied in molecular dynamics simulations, M Akl and LP Huang and YF Shi, JOURNAL OF APPLIED PHYSICS, 134, 035104 (2023). (DOI: 10.1063/5.0151127) (abstract)

Transport coefficients for ion and solvent coupling. The case of the lithium-ion battery electrolyte, S Kjelstrup and AF Gunnarshaug and O Gullbrekken and SK Schnell and A Lervik, JOURNAL OF CHEMICAL PHYSICS, 159, 034104 (2023). (DOI: 10.1063/5.0158623) (abstract)

Solubility of NaCl under anisotropic stress state, BM Hawchar and T Honorio and M Vandamme and F Osselin and JM Pereira and L Brochard, JOURNAL OF CHEMICAL PHYSICS, 159, 034703 (2023). (DOI: 10.1063/5.0156229) (abstract)

Does supercooled water retain its universal nucleation behavior under shear at high pressure?, S Srirangam and M Bhendale and JK Singh, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 21528-21537 (2023). (DOI: 10.1039/d3cp01605f) (abstract)

What do far-infrared spectra of solitary water in "water-in-solvent" systems reveal about water's solvation and dynamics?, S Palchowdhury and K Mukherjee and M Maroncelli, JOURNAL OF CHEMICAL PHYSICS, 159, 034502 (2023). (DOI: 10.1063/5.0156511) (abstract)

Diffusion of small anti-Schottky clusters in UO2, A Garmon and XY Liu and D Andersson and D Perez, JOURNAL OF NUCLEAR MATERIALS, 585, 154630 (2023). (DOI: 10.1016/j.jnucmat.2023.154630) (abstract)

Pyrolysis mechanism of R601a/R245fa mixture: A ReaxFF-MD and DFT study, W Liu and W Yu and N Wang and J Chen and AJ Shen, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1227, 114244 (2023). (DOI: 10.1016/j.comptc.2023.114244) (abstract)

The mechanism of hcp-bcc phase transformation in Mg single crystal under high pressure, JN Zhou and YF Guo and JY Ren and XZ Tang, SCRIPTA MATERIALIA, 236, 115670 (2023). (DOI: 10.1016/j.scriptamat.2023.115670) (abstract)

Twin junctions with geometric compatibility and mobility in titanium and magnesium, H Guo and JH Zhang and XX Li and DS Xu and H Wang and SJ Zheng and YJ Ma and R Yang, SCRIPTA MATERIALIA, 236, 115674 (2023). (DOI: 10.1016/j.scriptamat.2023.115674) (abstract)

Interaction between 1/2 110 {001} dislocations and {110} prismatic loops in uranium dioxide: Implications for strain-hardening under irradiation, M Borde and L Dupuy and A Pivano and B Michel and D Rodney and J Amodeo, INTERNATIONAL JOURNAL OF PLASTICITY, 168, 103702 (2023). (DOI: 10.1016/j.ijplas.2023.103702) (abstract)

Shed light on new growth pattern in rapid solidified Ta metal: MD simulation, DFT calculation and CALYPSO search, YQ Jiang and J Lv and WX He and P Peng, VACUUM, 216, 112423 (2023). (DOI: 10.1016/j.vacuum.2023.112423) (abstract)

Theoretical study on the pyrolysis process of POSS nanocomposites based on the molecular vibration frequency, Y Kim and J Choi, POLYMER DEGRADATION AND STABILITY, 216, 110480 (2023). (DOI: 10.1016/j.polymdegradstab.2023.110480) (abstract)

Meso-timescale atomistic simulations on coalescence process of He bubbles in Fe by SEAKMC method, Y Yamamoto and S Hayakawa and T Okita and M Itakura, COMPUTATIONAL MATERIALS SCIENCE, 229, 112389 (2023). (DOI: 10.1016/j.commatsci.2023.112389) (abstract)

Transition dynamics and metastable states during premelting and freezing of ice surfaces, SF Cui and HX Chen, PHYSICAL REVIEW B, 108, 045413 (2023). (DOI: 10.1103/PhysRevB.108.045413) (abstract)

Pseudo-Ferroelectric Domain-Wall in Perovskite Ferroelectric Thin Films, J Song and MY Gong and MF Tsai and YC Ma and HY Ma and Y Liu and YH Chu and R Huang and J Ouyang and J Wang and TX Fan, ADVANCED FUNCTIONAL MATERIALS, 33 (2023). (DOI: 10.1002/adfm.202300330) (abstract)

DEM study on the effect of particle shape on the shear behaviour of granular materials, P Adesina and C O'Sullivan and T Wang, COMPUTATIONAL PARTICLE MECHANICS (2023). (DOI: 10.1007/s40571-023-00632-8) (abstract)

Molecular Dynamics Studies of the Ho(III) Aqua-tris(dibenzoylmethane) Complex: Role of Water Dynamics, T Ohkubo and N Komiyama and H Masu and K Kishikawa and M Kohri, INORGANIC CHEMISTRY, 62, 11897-11909 (2023). (DOI: 10.1021/acs.inorgchem.3c01277) (abstract)

Large-Scale Molecular Dynamics Elucidates the Mechanics of Reinforcement in Graphene-Based Composites, JL Suter and M Vassaux and PV Coveney, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202302237) (abstract)

An Efficient Reactive Force Field without Explicit Coordination Dependence for Studying Caustic Aluminum Chemistry, M Pouvreau and Q Guo and HW Wang and GK Schenter and CI Pearce and AE Clark and KM Rosso, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 6743-6748 (2023). (DOI: 10.1021/acs.jpclett.3c01176) (abstract)

Numerical Study of Metachronal Wave-Modulated Locomotion in Magnetic Cilia Carpets, H Jiang and HR Gu and BJ Nelson and T Zhang, ADVANCED INTELLIGENT SYSTEMS (2023). (DOI: 10.1002/aisy.202300212) (abstract)

Shear Thinning from Bond Orientation in Model Unentangled Bottlebrush Polymer Melts, U Gurel and A Giuntoli, MACROMOLECULES, 56, 5708-5717 (2023). (DOI: 10.1021/acs.macromol.3c01061) (abstract)

Mixed modifier effects on structural, mechanical, chemical, and mechanochemical properties of sodium calcium aluminosilicate glass, HS Liu and AL Ogrinc and YA Lin and C Wilkinson and K Doss and AL Fry and CH Qu and HT He and TM Gross and NJ Smith and JC Mauro and SH Kim, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 106, 6541-6554 (2023). (DOI: 10.1111/jace.19319) (abstract)

Structure Formation in an Ionic Liquid Wetting Layer: A Combined STM, IRAS, DFT and MD Study of C2C1ImOTf on Au(111), H Bühlmeyer and J Hauner and R Eschenbacher and J Steffen and S Trzeciak and N Taccardi and A Görling and D Zahn and P Wasserscheid and J Libuda, CHEMISTRY-A EUROPEAN JOURNAL, 29 (2023). (DOI: 10.1002/chem.202301328) (abstract)

Machine learning approaches for the optimization of packing densities in granular matter, A Baule and E Kurban and K Liu and HA Makse, SOFT MATTER, 19, 6875-6884 (2023). (DOI: 10.1039/d2sm01430k) (abstract)

An efficient three-dimensional numerical simulation of particle acoustic agglomeration with fine-grained parallelization on graphical processing unit, JZ Liu and XD Li, POWDER TECHNOLOGY, 428, 118811 (2023). (DOI: 10.1016/j.powtec.2023.118811) (abstract)

Elastic modelling of lattice distortions in concentrated random alloys, B Sboui and D Rodney and PA Geslin, ACTA MATERIALIA, 257, 119117 (2023). (DOI: 10.1016/j.actamat.2023.119117) (abstract)

Effects of grain boundary and chemical short-range order on mechanical properties of NiCoCr multi-principal element alloys: A molecular dynamics simulations, R Akter and M Khan and MNM Nobin and MS Ali and MM Hossain and MZ Rahaman and ML Ali, MATERIALS TODAY COMMUNICATIONS, 36, 106630 (2023). (DOI: 10.1016/j.mtcomm.2023.106630) (abstract)

Habit plane of δ-hydride in α-zirconium: Atomistic simulations, C Dai and M Welland, JOURNAL OF NUCLEAR MATERIALS, 585, 154626 (2023). (DOI: 10.1016/j.jnucmat.2023.154626) (abstract)

Atomic simulation study on the effect of nanotwin on the compression behavior of Mg-Y alloys, WW Mei and QA Li and XY Chen, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 25, 6369-6379 (2023). (DOI: 10.1016/j.jmrt.2023.07.067) (abstract)

First-principles spectroscopy of aqueous interfaces using machine- learned electronic and quantum nuclear effects, V Kapil and DP Kovács and G Csányi and A Michaelides, FARADAY DISCUSSIONS (2023). (DOI: 10.1039/d3fd00113j) (abstract)

Degrees of freedom of atoms in a rigid molecule for local temperature calculation in molecular dynamics simulation, H Matsubara and D Surblys and T Ohara, MOLECULAR SIMULATION, 49, 1365-1372 (2023). (DOI: 10.1080/08927022.2023.2232466) (abstract)

Open-Source Machine Learning in Computational Chemistry, A Hagg and KN Kirschner, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 63, 4505-4532 (2023). (DOI: 10.1021/acs.jcim.3c00643) (abstract)

Nanoparticle-filled ABC Star Triblock Copolymers: A Dissipative Particle Dynamics Study, M Yan and YT Zhang and XH Wang, CHINESE JOURNAL OF POLYMER SCIENCE (2023). (DOI: 10.1007/s10118-023-3021-4) (abstract)

Three-dimensional ordering of water molecules reflecting hydroxyl groups on sapphire (001) and α-quartz (100) surfaces, S Nagai and S Urata and K Suga and T Fukuma and Y Hayashi and K Miyazawa, NANOSCALE, 15, 13262-13271 (2023). (DOI: 10.1039/d3nr02498a) (abstract)

Water nanolayer facilitated solitary-wave-like blisters in MoS2 thin films, EZ Wang and ZX Xiong and ZK Chen and ZQ Xin and HC Ma and HT Ren and BL Wang and J Guo and YF Sun and XW Wang and CY Li and XY Li and K Liu, NATURE COMMUNICATIONS, 14 (2023). (DOI: 10.1038/s41467-023-40020-7) (abstract)

Improved anti-adhesive wear performance of rail/armature pair via interfacial energy modulation for electromagnetic launching applications, TT Lu and DP Hua and BL An and MA Hafeez and J Pan and LX Chen and JY Lu and Q Zhou and C Zhang and L Liu, SCRIPTA MATERIALIA, 236, 115677 (2023). (DOI: 10.1016/j.scriptamat.2023.115677) (abstract)

Autonomous healing of fatigue cracks via cold welding, CM Barr and T Duong and DC Bufford and Z Milne and A Molkeri and NM Heckman and DP Adams and A Srivastava and K Hattar and MJ Demkowicz and BL Boyce, NATURE (2023). (DOI: 10.1038/s41586-023-06223-0) (abstract)

Unveiling the site-dependent characteristics and atomic mechanism of graphene growth on the polycrystalline diamond: Insight from the experiments and ReaxFF studies, SD Chen and QS Bai and HF Wang and SC Wang, CARBON, 213, 118303 (2023). (DOI: 10.1016/j.carbon.2023.118303) (abstract)

A thermodynamically consistent non-isothermal phase-field model for selective laser sintering, CG Liang and Y Yin and WX Wang and M Yi, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 259, 108602 (2023). (DOI: 10.1016/j.ijmecsci.2023.108602) (abstract)

Influence of temperature on the microstructural evolution of SIMP and T91 steels in liquid lead-bismuth eutectic: Experiments and molecular dynamics simulations, ZW Ma and T Zhou and P Jin and X Gao and C Liu and HL Chang and LL Pang and TL Shen and ZG Wang, CORROSION SCIENCE, 222, 111411 (2023). (DOI: 10.1016/j.corsci.2023.111411) (abstract)

Effect of fracture behavior variables on hydraulic fracturing optimization by adding graphene nanosheets to sand/water mixtures: A molecular dynamics approach, W Zhu and F Saberi and SM Sajadi and N Nasajpour-Esfahani and M Hekmatifar and A Alizadeh and D Toghraie and R Sabetvand, JOURNAL OF MOLECULAR LIQUIDS, 387, 122585 (2023). (DOI: 10.1016/j.molliq.2023.122585) (abstract)

Machine learning-assisted MD simulation of melting in superheated AlCu validates the Classical Nucleation Theory, AO Tipeev and RE Ryltsev and NM Chtchelkatchev and S Ramprakash and ED Zanotto, JOURNAL OF MOLECULAR LIQUIDS, 387, 122606 (2023). (DOI: 10.1016/j.molliq.2023.122606) (abstract)

Unconventional ferroelectric domain switching dynamics in CuInP2S6 from first principles, R He and H Wang and FC Liu and S Liu and HF Liu and ZC Zhong, PHYSICAL REVIEW B, 108, 024305 (2023). (DOI: 10.1103/PhysRevB.108.024305) (abstract)

Defect engineering for thermal transport properties of nanocrystalline molybdenum diselenide, S Sabbaghi and V Bazargan and E Hosseinian, NANOSCALE, 15, 12634-12647 (2023). (DOI: 10.1039/d3nr01839c) (abstract)

ReaxFF reactive force field model enables accurate prediction of physiochemical and mechanical properties of crystalline and amorphous shape-memory polyurethane, MM Afroz and YK Shin and ACT van Duin and KD Li-Oakey, JOURNAL OF APPLIED POLYMER SCIENCE, 140, e54466 (2023). (DOI: 10.1002/app.54466) (abstract)

SOURSOP: A Python Package for the Analysis of Simulations of Intrinsically Disordered Proteins, JM Lalmansingh and AT Keeley and KM Ruff and RV Pappu and AS Holehouse, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 5609-5620 (2023). (DOI: 10.1021/acs.jctc.3c00190) (abstract)

Multi-reward reinforcement learning based development of inter-atomic potential models for silica, A Koneru and HY Chan and S Manna and TD Loeffler and D Dhabal and AA Bertolazzo and V Molinero and SKRS Sankaranarayanan, NPJ COMPUTATIONAL MATERIALS, 9, 125 (2023). (DOI: 10.1038/s41524-023-01074-9) (abstract)

Temperature dependence of O solubility in liquid Na by atomistic simulation of Na(l)-Na2O(s) interfaces using corrected machine learning potential: a step towards simulating Na combustion, C Kim and T Oda, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 20933-20946 (2023). (DOI: 10.1039/d3cp01348k) (abstract)

Chemistry of zipping reactions in mesoporous carbon consisting of minimally stacked graphene layers, T Xia and T Yoshii and K Nomura and K Wakabayashi and ZZ Pan and T Ishii and H Tanaka and T Mashio and J Miyawaki and T Otomo and K Ikeda and Y Sato and M Terauchi and T Kyotani and H Nishihara, CHEMICAL SCIENCE, 14, 8448-8457 (2023). (DOI: 10.1039/d3sc02163g) (abstract)

On the variability of grain boundary mobility in the isoconfigurational ensemble, AQ Qiu and I Chesser and E Holm, ACTA MATERIALIA, 257, 119075 (2023). (DOI: 10.1016/j.actamat.2023.119075) (abstract)

Numerical study on the ductility improvement mechanism of dilute Mg-Ca alloys, LJ Liu and M Miyake and L Li and WL Jia and Y Shibutani, COMPUTATIONAL MATERIALS SCIENCE, 228, 112381 (2023). (DOI: 10.1016/j.commatsci.2023.112381) (abstract)

Saddle point search with dynamic active volume, T Liang and HX Xu, COMPUTATIONAL MATERIALS SCIENCE, 228, 112354 (2023). (DOI: 10.1016/j.commatsci.2023.112354) (abstract)

Grain size dependence of microstructure and mechanical properties of nanocrystalline TC4 alloy studied by molecular dynamic simulation, K Ma and HY Sun and Y Qi and X Ma, PHYSICS LETTERS A, 481, 129000 (2023). (DOI: 10.1016/j.physleta.2023.129000) (abstract)

Nitric oxide-mediated S-nitrosylation of IAA17 protein in intrinsically disordered region represses auxin signaling, HW Jing and XL Yang and RJ Emenecker and J Feng and J Zhang and MRA de Figueiredo and P Chaisupa and RC Wright and AS Holehouse and LC Strader and JR Zuo, JOURNAL OF GENETICS AND GENOMICS, 50, 473-485 (2023). (DOI: 10.1016/j.jgg.2023.05.001) (abstract)

Role of Anharmonicity in Dictating the Thermal Boundary Conductance across Interfaces Comprised of Two-Dimensional Materials, S Thakur and A Giri, PHYSICAL REVIEW APPLIED, 20, 014039 (2023). (DOI: 10.1103/PhysRevApplied.20.014039) (abstract)

Atomistic insights on the deformation mechanisms of amorphous/crystalline dual-phase high entropy alloys under nanoindentation, RC Han and HY Song and L Han and MR An, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 25, 6027-6038 (2023). (DOI: 10.1016/j.jmrt.2023.07.066) (abstract)

Variation of Critical Crystallization Pressure for the Formation of Square Ice in Graphene Nanocapillaries, Z Zeng and K Sun and R Chen and MS Suo and ZZ Che and TY Wang, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 14874-14882 (2023). (DOI: 10.1021/acs.jpcc.3c00619) (abstract)

Anisotropic Collective Variables with Machine Learning Potential for Ab Initio Crystallization of Complex Ceramics, YP Deng and SB Fu and JR Guo and X Xu and H Li, ACS NANO, 17, 14099-14113 (2023). (DOI: 10.1021/acsnano.3c04602) (abstract)

Gamma-ray irradiation effect on microstructure and physical performances of porous silica, QY Feng and HX Deng and BY Wang and B Li and X Xiang and L Li and B Zhong and S Li and XT Zu, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 106, 6555-6564 (2023). (DOI: 10.1111/jace.19323) (abstract)

Diffusion and Gas Flow Dynamics in Partially Saturated Smectites, JP Owusu and K Karalis and NI Prasianakis and SV Churakov, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 14425-14438 (2023). (DOI: 10.1021/acs.jpcc.3c02264) (abstract)

Application of molecular dynamics simulation in the field of food enzymes: improving the thermal-stability and catalytic ability, ZL Huang and DW Ni and ZW Chen and YY Zhu and WL Zhang and WM Mu, CRITICAL REVIEWS IN FOOD SCIENCE AND NUTRITION (2023). (DOI: 10.1080/10408398.2023.2238054) (abstract)

Enhanced hydrogen-gas permeation through rippled graphene, WQ Xiong and WQ Zhou and PZ Sun and SJ Yuan, PHYSICAL REVIEW B, 108 (2023). (DOI: 10.1103/PhysRevB.108.045408) (abstract)

Design of nanoporous materials for trace removal of benzene through high throughput screening, JP Yuan and XL Liu and M Li and H Wang, SEPARATION AND PURIFICATION TECHNOLOGY, 324, 124558 (2023). (DOI: 10.1016/j.seppur.2023.124558) (abstract)

Study of ageing and size effects in Nickel-Titanium shape memory alloy using molecular dynamics simulations, JY Chen and HK Yeddu, PHASE TRANSITIONS, 96, 596-606 (2023). (DOI: 10.1080/01411594.2023.2235061) (abstract)

Na2Ti3O7/C rods synthesized by modified sol-gel method as an anode material for sodium ion batteries and the revelation of Na+ intercalation, diffusion mechanism, FL Su and KS Dai and YM Kang and M Shui and J Shu, IONICS, 29, 4001-4012 (2023). (DOI: 10.1007/s11581-023-05119-3) (abstract)

Dislocation-mediated brittle-ductile transition of diamond under high pressure, P Wang and DX Zhou and HR Zhao and YC Lin and AM Nie and HT Wang, DIAMOND AND RELATED MATERIALS, 138, 110198 (2023). (DOI: 10.1016/j.diamond.2023.110198) (abstract)

A dynamic load balancing algorithm for CFD-DEM simulation with CPU-GPU heterogeneous computing, AQ Zhu and Q Chang and J Xu and W Ge, POWDER TECHNOLOGY, 428, 118782 (2023). (DOI: 10.1016/j.powtec.2023.118782) (abstract)

Effect of periodic image interactions on kink pair activation of screw dislocation, F Shuang and R Ji and LM Xiong and W Gao, COMPUTATIONAL MATERIALS SCIENCE, 228, 112369 (2023). (DOI: 10.1016/j.commatsci.2023.112369) (abstract)

Predicting mechanical properties of defective h-BN nanosheets using Data-Driven models, SA Mousavi and A Montazeri, COMPUTATIONAL MATERIALS SCIENCE, 228, 112380 (2023). (DOI: 10.1016/j.commatsci.2023.112380) (abstract)

Shock-induced deformation and spallation in CoCrFeMnNi high-entropy alloys at high strain-rates, WH Li and S Chen and Z Aitken and YW Zhang, INTERNATIONAL JOURNAL OF PLASTICITY, 168, 103691 (2023). (DOI: 10.1016/j.ijplas.2023.103691) (abstract)

Efficient machine learning of solute segregation energy based on physics-informed features, ZY Ma and ZL Pan, SCIENTIFIC REPORTS, 13 (2023). (DOI: 10.1038/s41598-023-38533-8) (abstract)

Mechanical Seed Mechanism to Facilitate Homogeneous Li Metal Growth, G Choi and Y Kim and J Choi and D Kim, ADVANCED ENERGY MATERIALS, 13 (2023). (DOI: 10.1002/aenm.202300816) (abstract)

Cross-platform hyperparameter optimization for machine learning interatomic potentials, DFT du Toit and VL Deringer, JOURNAL OF CHEMICAL PHYSICS, 159, 024803 (2023). (DOI: 10.1063/5.0155618) (abstract)

Reinforcement learning based hybrid bond-order coarse-grained interatomic potentials for exploring mesoscale aggregation in liquid- liquid mixtures, A Chandra and T Loeffler and HY Chan and XY Wang and GB Stephenson and MJ Servis and SKRS Sankaranarayanan, JOURNAL OF CHEMICAL PHYSICS, 159, 024114 (2023). (DOI: 10.1063/5.0151050) (abstract)

Application of machine-learning algorithms to predict the transport properties of Mie fluids, J Slepavicius and A Patti and JL McDonagh and C Avendano, JOURNAL OF CHEMICAL PHYSICS, 159, 024127 (2023). (DOI: 10.1063/5.0151123) (abstract)

Molecular Dynamics Simulation of Droplet Impact on a Hydrophobic 3D Elastic Surface, R Li and PZ Zhu and YM Xu and HS Lu and JC Rong, LANGMUIR, 39, 10280-10288 (2023). (DOI: 10.1021/acs.langmuir.3c01519) (abstract)

Nucleation of helium in pure liquid lithium, E Alvarez-Galera and J Marti and F Mazzanti and L Batet, JOURNAL OF CHEMICAL PHYSICS, 159, 024501 (2023). (DOI: 10.1063/5.0152704) (abstract)

PXLink: A simulation program of polymer crosslinking to study of polyamide membrane, C Zhang and GL Bu and MSJ Sajib and LD Meng and SY Xu and SZ Zheng and L Zhang and T Wei, COMPUTER PHYSICS COMMUNICATIONS, 291, 108840 (2023). (DOI: 10.1016/j.cpc.2023.108840) (abstract)

A synergistic effect of MXene/MWCNT enables self-healable and low percolation elastomer sensor: A combined experiment and all-atom molecular dynamics simulation, ZW Fu and QH Chen and JW He and S Li and R Ming and Y Wei and YH Xu and J Liu and LQ Zhang, COMPOSITES SCIENCE AND TECHNOLOGY, 242, 110155 (2023). (DOI: 10.1016/j.compscitech.2023.110155) (abstract)

Enhanced interlayer adhesion of wetted graphene oxide by confined water bridge, YY Zhao and K Zhou and YL Liu, JOURNAL OF CHEMICAL PHYSICS, 159, 024707 (2023). (DOI: 10.1063/5.0155956) (abstract)

Anisotropic molecular coarse-graining by force and torque matching with neural networks, MO Wilson and DM Huang, JOURNAL OF CHEMICAL PHYSICS, 159, 024110 (2023). (DOI: 10.1063/5.0143724) (abstract)

Equilibrium molecular dynamics evaluation of the solid-liquid friction coefficient: Role of timescales, H Oga and T Omori and L Joly and Y Yamaguchi, JOURNAL OF CHEMICAL PHYSICS, 159, 024701 (2023). (DOI: 10.1063/5.0155628) (abstract)

Structural transformations in single-crystalline AgPd nanoalloys from multiscale deep potential molecular dynamics, LF Guo and T Jin and S Shan and Q Tang and Z Li and CY Wang and JP Wang and BW Pan and Q Wang and FY Chen, JOURNAL OF CHEMICAL PHYSICS, 159, 024702 (2023). (DOI: 10.1063/5.0158918) (abstract)

AL4GAP: Active learning workflow for generating DFT-SCAN accurate machine-learning potentials for combinatorial molten salt mixtures, JC Guo and V Woo and DA Andersson and N Hoyt and M Williamson and I Foster and C Benmore and NE Jackson and G Sivaraman, JOURNAL OF CHEMICAL PHYSICS, 159, 024802 (2023). (DOI: 10.1063/5.0153021) (abstract)

Modeling the aqueous interface of amorphous TiO2 using deep potential molecular dynamics, ZT Ding and A Selloni, JOURNAL OF CHEMICAL PHYSICS, 159, 024706 (2023). (DOI: 10.1063/5.0157188) (abstract)

Effect of lattice distortion in high-entropy RE2Si2O7 and RE2SiO5 (RE=Ho, Er, Y, Yb, and Sc) on their thermal conductivity: Experimental and molecular dynamic simulation study, XY Liu and P Zhang and MZ Huang and Y Han and N Xu and Y Li and ZJ Zhang and W Pan and CL Wan, JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 43, 6407-6415 (2023). (DOI: 10.1016/j.jeurceramsoc.2023.06.052) (abstract)

Structural, electronic, thermal and mechanical properties of C60-based fullerene two-dimensional networks explored by first-principles and machine learning, B Mortazavi, CARBON, 213, 118293 (2023). (DOI: 10.1016/j.carbon.2023.118293) (abstract)

Unveiling the effect of crystal orientation on gallium nitride cutting through MD simulation, YQ Wang and SY Zhang and H Xia and YQ Wu and H Huang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 259, 108619 (2023). (DOI: 10.1016/j.ijmecsci.2023.108619) (abstract)

High temperature interfacial dynamics in Nickel coated Aluminum nanoparticles, A Moitra, COMPUTATIONAL MATERIALS SCIENCE, 228, 112367 (2023). (DOI: 10.1016/j.commatsci.2023.112367) (abstract)

Evaluating the adhesion response of acrylonitrile-butadiene-styrene (ABS)/thermoplastic polyurethane (TPU) fused interface using multiscale simulation and experiments, JT Villada and GA Lyngdoh and R Paswan and B Oladipo and S Das, MATERIALS & DESIGN, 232, 112155 (2023). (DOI: 10.1016/j.matdes.2023.112155) (abstract)

End-to-end differentiability and tensor processing unit computing to accelerate materials' inverse design, H Liu and YH Liu and KV Li and ZJ Zhao and SS Schoenholz and ED Cubuk and P Gupta and M Bauchy, NPJ COMPUTATIONAL MATERIALS, 9, 121 (2023). (DOI: 10.1038/s41524-023-01080-x) (abstract)

Elucidating the Molecular Mechanism of CO2 Capture by Amino Acid Ionic Liquids, B Yoon and GA Voth, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 145, 15663-15667 (2023). (DOI: 10.1021/jacs.3c03613) (abstract)

Interface microstructure effects on dynamic failure behavior of layered Cu/Ta microstructures, R Kumar and J Chen and A Mishra and AM Dongare, SCIENTIFIC REPORTS, 13, 11365 (2023). (DOI: 10.1038/s41598-023-37831-5) (abstract)

Interaction of pristine and novel graphene allotropes with copper nanoparticles: Coupled density functional and molecular dynamics study, KP Katin and AI Kochaev and IV Bereznitskiy and EB Kalika and S Kaya and R Flores-Moreno and MM Maslov, DIAMOND AND RELATED MATERIALS, 138, 110190 (2023). (DOI: 10.1016/j.diamond.2023.110190) (abstract)

Theoretical process of rubber nano-coating on calcium silicate hydrate film for durable cementitious materials, XD Zhu and A Zaoui and W Sekkal, CONSTRUCTION AND BUILDING MATERIALS, 397, 132441 (2023). (DOI: 10.1016/j.conbuildmat.2023.132441) (abstract)

An extension to VORO plus plus for multithreaded computation of Voronoi cells, JY Lu and EA Lazar and CH Rycroft, COMPUTER PHYSICS COMMUNICATIONS, 291, 108832 (2023). (DOI: 10.1016/j.cpc.2023.108832) (abstract)

Fitting the charged-optimized many-body potential for the Al-O-Se-Zn system, NA Pike and R Pachter, COMPUTATIONAL MATERIALS SCIENCE, 228, 112371 (2023). (DOI: 10.1016/j.commatsci.2023.112371) (abstract)

Investigation on plastic deformation mechanism of gradient nano- polycrystalline pure titanium by atomic simulation, TY Lin and S Liu and PJ Qu and XY Zhao, VACUUM, 215, 112396 (2023). (DOI: 10.1016/j.vacuum.2023.112396) (abstract)

Drag, lift, and buoyancy forces on a single large particle in dense granular flows, AV Yennemadi and DV Khakhar, PHYSICAL REVIEW FLUIDS, 8, 074301 (2023). (DOI: 10.1103/PhysRevFluids.8.074301) (abstract)

Athermal swelling and creep of heavily irradiated iron under uniaxial stress, L Stefanescu and M Boleininger and PW Ma, PHYSICAL REVIEW MATERIALS, 7, 073604 (2023). (DOI: 10.1103/PhysRevMaterials.7.073604) (abstract)

Molecular dynamics simulation and machine learning-based analysis for predicting tensile properties of high-entropy FeNiCrCoCu alloys, O Elgack and B Almomani and J Syarif and M Elazab and M Irshaid and M Al- Shabi, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 25, 5575-5585 (2023). (DOI: 10.1016/j.jmrt.2023.07.023) (abstract)

Structural and Dynamical Properties of H2O and D2O under Confinement, CX Liang and A Rayabharam and NR Aluru, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 6532-6542 (2023). (DOI: 10.1021/acs.jpcb.3c02868) (abstract)

Molecular dynamics simulation of the Stribeck curve: Boundary lubrication, mixed lubrication, and hydrodynamic lubrication on the atomistic level, S Stephan and S Schmitt and H Hasse and HM Urbassek, FRICTION, 11, 2342-2366 (2023). (DOI: 10.1007/s40544-023-0745-y) (abstract)

Microscopic energy storage mechanism of dielectric polymer-coated supercapacitors, WH Gao and T Zhao and S Dong and XY Huang and ZL Xu, JOURNAL OF ENERGY STORAGE, 72, 108174 (2023). (DOI: 10.1016/j.est.2023.108174) (abstract)

Friction behaviour and mechanism of a-C films in hydrogen, nitrogen, and oxygen atmospheres: Insights from reactive molecular dynamics, XH Zhu and YY Luo and YH Liu and XW Wang and H Zhang and B Li, JOURNAL OF MOLECULAR LIQUIDS, 386, 122559 (2023). (DOI: 10.1016/j.molliq.2023.122559) (abstract)

Role of Side Chains in the Packing Structure and Dynamics of Conjugated Polymers, GS Jiao and YS Zhang and H Cheng and TF Shi and ZC Yan, MACROMOLECULES, 56, 5248-5258 (2023). (DOI: 10.1021/acs.macromol.3c00633) (abstract)

Selective Carbon Dioxide Binding on Carbon Quantum Dots, MT Broud and M Samandari and L Yu and DP Harper and DJ Keffer, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 13639-13650 (2023). (DOI: 10.1021/acs.jpcc.3c02885) (abstract)

Direct formation of novel Frank loop and stacking-fault tetrahedron complex, YP Li and YP Lin and DW Cui and HQ Deng and G Ran, ACTA MATERIALIA, 257, 119145 (2023). (DOI: 10.1016/j.actamat.2023.119145) (abstract)

A combined ensemble-volume average homogenization method for lattice structures with defects under dynamic and static loading, PL Barclay and DZ Zhang, COMPUTATIONAL MATERIALS SCIENCE, 228, 112357 (2023). (DOI: 10.1016/j.commatsci.2023.112357) (abstract)

Nano- and microscale characterization for interfacial transition zone of geopolymer stabilized recycled aggregate of asphalt pavement, HC Dan and MJ Li and JW Tan and HB Dan and ZM Ma and SL Ma, CONSTRUCTION AND BUILDING MATERIALS, 397, 132368 (2023). (DOI: 10.1016/j.conbuildmat.2023.132368) (abstract)

A spall and diffraction study of nanosecond pressure release across the iron ε-α phase boundary, G Righi and R Briggs and OR Deluigi and C Stan and S Singh and SM Clarke and EM Bringa and RF Smith and RE Rudd and HS Park and MA Meyers, ACTA MATERIALIA, 257, 119148 (2023). (DOI: 10.1016/j.actamat.2023.119148) (abstract)

The atomic structure evolution and strengthening mechanism in three- dimensional network graphene enhanced Cu: A molecular dynamics simulation, CJ Chen and HZ Bai and HW Bao and HD Xu and SH Yang and H Ma and Y Li and F Ma, JOURNAL OF ALLOYS AND COMPOUNDS, 963, 171293 (2023). (DOI: 10.1016/j.jallcom.2023.171293) (abstract)

Temperature-pressure phase diagram of confined monolayer water/ice at first-principles accuracy with a machine-learning force field, B Lin and J Jiang and XC Zeng and L Li, NATURE COMMUNICATIONS, 14 (2023). (DOI: 10.1038/s41467-023-39829-z) (abstract)

Predicting scale-dependent chromatin polymer properties from systematic coarse-graining, S Kadam and K Kumari and V Manivannan and S Dutta and MK Mitra and R Padinhateeri, NATURE COMMUNICATIONS, 14 (2023). (DOI: 10.1038/s41467-023-39907-2) (abstract)

Dynamics of upstream ESCRT organization at the HIV-1 budding site, A Hudait and JH Hurley and GA Voth, BIOPHYSICAL JOURNAL, 122, 2655-2674 (2023). (DOI: 10.1016/j.bpj.2023.05.020) (abstract)

Nucleation and Crystallization of Polymer Melts under Cyclic Stretching: Entanglement Effect, CH Zhu and JH Zhao, MACROMOLECULES, 56, 5490-5501 (2023). (DOI: 10.1021/acs.macromol.3c00461) (abstract)

Omnidirectional Energy Harvesting Fleeces, CL Park and B Goh and SH Kim and J Choi, ACS APPLIED MATERIALS & INTERFACES, 15, 36688-36697 (2023). (DOI: 10.1021/acsami.3c06644) (abstract)

Zeolite Encapsulation of Indole as an Antibacterial with Controllable Release Property, TT Li and CE Ho and MX Han and P Peng and JJ Chen and Y Huang and B Li and Q Chen, LANGMUIR, 39, 10122-10132 (2023). (DOI: 10.1021/acs.langmuir.3c01063) (abstract)

Temperature-Mediated Phase Separation Enables Strong yet Reversible Mechanical and Adhesive Hydrogels, L Zhang and SH Wang and ZM Wang and ZY Liu and X Xu and H Liu and D Wang and ZQ Tian, ACS NANO, 17, 13948-13960 (2023). (DOI: 10.1021/acsnano.3c03910) (abstract)

Thermo-Osmosis in Charged Nanochannels: Effects of Surface Charge and Ionic Strength, WQ Chen and AP Jivkov and M Sedighi, ACS APPLIED MATERIALS & INTERFACES, 15, 34159-34171 (2023). (DOI: 10.1021/acsami.3c02559) (abstract)

Spontaneous sieving of water from ethanol using angstrom-sized nanopores, A Rayabharam and HR Qu and YH Wang and NR Aluru, NANOSCALE, 15, 12626-12633 (2023). (DOI: 10.1039/d3nr02768f) (abstract)

Development of novel natural gas hydrate inhibitor and the synergistic inhibition mechanism with NaCl: Experiments and molecular dynamics simulation, B Liao and JS Sun and JT Wang and XD Lv and JL Wang and JX Guo and KaiheLv and R Wang and JJ Zheng and ZX Chen, FUEL, 353, 129162 (2023). (DOI: 10.1016/j.fuel.2023.129162) (abstract)

Effects of solvents on Li plus distribution and dynamics in PVDF/LiFSI solid polymer electrolytes: An all-atom molecular dynamics simulation study, M Lemaalem and P Carbonniere, SOLID STATE IONICS, 399, 116304 (2023). (DOI: 10.1016/j.ssi.2023.116304) (abstract)

Transferability of Zr-Zr interatomic potentials, OG Nicholls and DG Frost and V Tuli and J Smutna and MR Wenman and PA Burr, JOURNAL OF NUCLEAR MATERIALS, 584, 154391 (2023). (DOI: 10.1016/j.jnucmat.2023.154391) (abstract)

Realizing long-cycling all-solid-state Li-In||TiS2 batteries using Li6+xMxAs1-xS5I (M=Si, Sn) sulfide solid electrolytes, PS Lu and Y Xia and GC Sun and DX Wu and SY Wu and WL Yan and X Zhu and JZ Lu and QH Niu and SC Shi and ZJ Sha and LQ Chen and H Li and F Wu, NATURE COMMUNICATIONS, 14 (2023). (DOI: 10.1038/s41467-023-39686-w) (abstract)

Dynamics of fluid bilayer vesicles: Soft meshes and robust curvature energy discretization, A Farnudi and MR Ejtehadi and R Everaers, PHYSICAL REVIEW E, 108, 015301 (2023). (DOI: 10.1103/PhysRevE.108.015301) (abstract)

Effects of vacancies on the thermal conductivity of Si nanowires, M Túnica and PS Floris and P Torres and R Rurali, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 19660-19665 (2023). (DOI: 10.1039/d3cp01822a) (abstract)

Conformation and Dynamics of Ring Polymer Chains under Cylindrical Confinement, XY Han and XL Zhou and XH Wang and LL He, MACROMOLECULAR CHEMISTRY AND PHYSICS, 224 (2023). (DOI: 10.1002/macp.202300131) (abstract)

Improving Carrier Mobility of Near-Amorphous Donor-Acceptor Conjugated Polymer Thin Films via Promoting Intensive and Continuous Polymer Aggregations, R Chen and TY Jin and YD Liu and T Zhang and XY Liu and L Zhang and Y Chen and HX Li and XZ Duan and YC Han, MACROMOLECULES, 56, 5356-5368 (2023). (DOI: 10.1021/acs.macromol.3c00316) (abstract)

Atomistic Study of the Bandgap Engineering of Two-Dimensional Silicon Carbide by Hydrogenation, HTT Tran and PM Nguyen and H Van Nguyen and TV Chong and V Bubanja and H Van Vo, ACS OMEGA, 8, 25424-25431 (2023). (DOI: 10.1021/acsomega.3c02914) (abstract)

Ultrathin liquid film phase change heat transfer on fractal wettability surfaces, Q Cao and ZR Li and Z Cui, JOURNAL OF MOLECULAR LIQUIDS, 386, 122530 (2023). (DOI: 10.1016/j.molliq.2023.122530) (abstract)

Revealing the toughening mechanisms in graphene/tungsten nanocomposites with hierarchical nacre-like structures, YQ Hu and SH Ding and JF Xu and YH Zhang and JJ Li and WW Wu and R Xia, COMPOSITE STRUCTURES, 321, 117322 (2023). (DOI: 10.1016/j.compstruct.2023.117322) (abstract)

Enhancing the Whole Migration Kinetics of Na+ in the Anode Side for Advanced Ultralow Temperature Sodium-Ion Hybrid Capacitor, JF Ruan and SN Luo and SF Wang and JM Hu and F Fang and F Wang and M Chen and SY Zheng and DL Sun and Y Song, ADVANCED ENERGY MATERIALS, 13 (2023). (DOI: 10.1002/aenm.202301509) (abstract)

Reactive molecular dynamics simulations of multicomponent models for RP-3 jet fuel in combustion at supercritical conditions: A comprehensive mechanism study, Y Yu and L Song and J Jiang and FQ Zhao and SY Xu and XH Ju, CHEMICAL PHYSICS, 573, 112008 (2023). (DOI: 10.1016/j.chemphys.2023.112008) (abstract)

The key role of interfacial non-bonding interactions in regulating lubricant viscosity using nanoparticles, P Yue and YJ Zhang and SM Zhang and JJ Jia and K Han and NN Song, TRIBOLOGY INTERNATIONAL, 187, 108716 (2023). (DOI: 10.1016/j.triboint.2023.108716) (abstract)

Atomic-scale insights into the precipitation behaviors of copper atoms in liquid lithium, C Xu and ZY Li and LG Chen and YJ Ji and WY Hu and BW Huang, FUSION ENGINEERING AND DESIGN, 194, 113901 (2023). (DOI: 10.1016/j.fusengdes.2023.113901) (abstract)

Thermal conductivity of hydrogenated h-BN nanosheets: a reactive force field study, JFN Dethan, SOFT MATERIALS, 21, 271-279 (2023). (DOI: 10.1080/1539445X.2023.2232773) (abstract)

Aqueous Stability of Metal-Organic Frameworks Using ReaxFF-Based Metadynamics Simulations, YJ Yang and YK Shin and H Ooe and XY Yin and XY Zhang and ACT van Duin and Y Murase and JC Mauro, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 6374-6384 (2023). (DOI: 10.1021/acs.jpcb.3c00563) (abstract)

Manipulating the Thermal Conductivity of the Graphene/Poly(vinyl alcohol) Composite via Surface Functionalization: A Multiscale Simulation, SD Yang and WF Zhang and RB Ma and HX Li and YL Lu and XY Zhao and LQ Zhang and YY Gao, LANGMUIR, 39, 9703-9714 (2023). (DOI: 10.1021/acs.langmuir.3c00677) (abstract)

Enhanced Pulley Effect for Translocation: The Interplay of Electrostatic and Hydrodynamic Forces, N Afrasiabian and MT Wei and C Denniston, BIOMACROMOLECULES, 24, 4103-4112 (2023). (DOI: 10.1021/acs.biomac.3c00473) (abstract)

Programmable Synthesis of High-Entropy Nanoalloys for Efficient Ethanol Oxidation Reaction, MF Li and CM Huang and H Yang and Y Wang and XC Song and T Cheng and JT Jiang and YF Lu and MC Liu and Q Yuan and ZZ Ye and Z Hu and HW Huang, ACS NANO, 17, 13659-13671 (2023). (DOI: 10.1021/acsnano.3c02762) (abstract)

Increase in Charge and Density Improves the Strength and Toughness of Mussel Foot Protein 5 Inspired Protein Materials, JJ Graham and S Keten, ACS BIOMATERIALS SCIENCE & ENGINEERING, 9, 4662-4672 (2023). (DOI: 10.1021/acsbiomaterials.3c00088) (abstract)

Exploring thermodynamic and structural properties of carbon nanotube/thermoplastic polyurethane nanocomposites from atomistic molecular dynamics simulations, JX Shen and X Li and P Li and B Shentu, RSC ADVANCES, 13, 21080-21087 (2023). (DOI: 10.1039/d3ra03000h) (abstract)

On the Active Components in Crystalline Li-Nb-O and Li-Ta-O Coatings from First Principles, HN Chen and ZY Deng and YH Li and P Canepa, CHEMISTRY OF MATERIALS, 35, 5657-5670 (2023). (DOI: 10.1021/acs.chemmater.3c01197) (abstract)

Anharmonicity and the emergence of diffusive behavior in a lattice- solute model solid-state electrolyte, C Beg and J Kieffer, COMPUTATIONAL MATERIALS SCIENCE, 228, 112359 (2023). (DOI: 10.1016/j.commatsci.2023.112359) (abstract)

Plasticity in cyclic indentation of a Cu-Zr-based bulk metallic glass after tensile loading: An experimental and molecular dynamics simulation study, KE Avila and VH Vardanyan and T Zhu and S Küchemann and M Smaga and HM Urbassek, JOURNAL OF NON-CRYSTALLINE SOLIDS, 617, 122486 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122486) (abstract)

Micromechanical mechanism of oil/brine/rock interfacial interactions based on first-principles calculations, FL Cui and X Jin and J Xia and H Liu and HA Wu and FC Wang, JOURNAL OF MOLECULAR LIQUIDS, 386, 122502 (2023). (DOI: 10.1016/j.molliq.2023.122502) (abstract)

Active dynamics of linear chains and rings in porous media, L Theeyancheri and S Chaki and T Bhattacharjee and R Chakrabarti, JOURNAL OF CHEMICAL PHYSICS, 159, 014902 (2023). (DOI: 10.1063/5.0148744) (abstract)

MATILDA.FT: A mesoscale simulation package for inhomogeneous soft matter, ZM Jedlinska and C Tabedzki and C Gillespie and N Hess and A Yang and RA Riggleman, JOURNAL OF CHEMICAL PHYSICS, 159, 014108 (2023). (DOI: 10.1063/5.0145006) (abstract)

Mode-coupling theory for mixtures of athermal self-propelled particles, VE Debets and LMC Janssen, JOURNAL OF CHEMICAL PHYSICS, 159, 014502 (2023). (DOI: 10.1063/5.0155142) (abstract)

Revisiting the effect of shear stress on the γ→α phase transition of cerium under shock loading, K Zhao and YJ Gu and F Zhao and QF Chen, MECHANICS OF MATERIALS, 184, 104743 (2023). (DOI: 10.1016/j.mechmat.2023.104743) (abstract)

Superior strength-ductility synergy in three-dimensional heterogeneous- nanostructured metals, GD Li and JX Jiang and HC Ma and RX Zheng and S Gao and ST Zhao and CL Ma and K Ameyama and B Ding and XY Li, ACTA MATERIALIA, 256, 119143 (2023). (DOI: 10.1016/j.actamat.2023.119143) (abstract)

Icosahedron-dominated tension-compression asymmetry and brittle-ductile transition of metallic glass, JG Yu and CL Han and FP Yu and C Dong and G Zhao and CY Gong and MC Wang and QX Zhang, JOURNAL OF MATERIALS RESEARCH, 38, 3901-3912 (2023). (DOI: 10.1557/s43578-023-01107-5) (abstract)

Transport properties of ZIF-8 nanocrystals for hydrogen adsorption: Molecular dynamics study, HS He and DL Feng and XX Zhang and YH Feng, JOURNAL OF ENERGY STORAGE, 72, 108270 (2023). (DOI: 10.1016/j.est.2023.108270) (abstract)

Simulation study of the effects of polymer network dynamics and mesh confinement on the diffusion and structural relaxation of penetrants, TW Lin and BC Mei and KS Schweizer and CE Sing, JOURNAL OF CHEMICAL PHYSICS, 159, 014904 (2023). (DOI: 10.1063/5.0148247) (abstract)

Quantifying disorder one atom at a time using an interpretable graph neural network paradigm, J Chapman and TM Hsu and X Chen and TW Heo and BC Wood, NATURE COMMUNICATIONS, 14 (2023). (DOI: 10.1038/s41467-023-39755-0) (abstract)

Molecular dynamic simulations of the heat transfer in double-layered graphene/silicene nanosheets, H Pourmirzaagha and S Rouhi, PHYSICA B-CONDENSED MATTER, 666, 415079 (2023). (DOI: 10.1016/j.physb.2023.415079) (abstract)

Physics-Informed Multistage Machine Learning Strategy for the Nanomachining-Induced Plastic Deformation Behavior, BB Xie and SY Peng and J Li and QH Fang and PK Liaw, ADVANCED ENGINEERING MATERIALS (2023). (DOI: 10.1002/adem.202300146) (abstract)

Irradiation Resistance of CoCrCuFeNi High Entropy Alloy under Successive Bombardment, R Li and L Guo and Y Liu and QS Xu and Q Peng, ACTA METALLURGICA SINICA-ENGLISH LETTERS, 36, 1482-1492 (2023). (DOI: 10.1007/s40195-023-01577-w) (abstract)

Application of computational approaches in biomembranes: From structure to function, JJ Guo and YQ Bao and MR Li and S Li and LL Xi and PY Xin and L Wu and HX Liu and YG Mu, WILEY INTERDISCIPLINARY REVIEWS- COMPUTATIONAL MOLECULAR SCIENCE, 13 (2023). (DOI: 10.1002/wcms.1679) (abstract)

Electric-field frictional effects in confined zwitterionic molecules, MM Gianetti and R Guerra and A Vanossi and M Urbakh and N Manini, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 19037-19045 (2023). (DOI: 10.1039/d3cp00914a) (abstract)

Simulations of Glass Transition and Mechanical Behavior of Off- Stoichiometric Crosslinked Polymers, CT Bezik and EM Redline and JC Foster and AL Frischknecht, MACROMOLECULES, 56, 5268-5277 (2023). (DOI: 10.1021/acs.macromol.3c00924) (abstract)

Sintering Behavior and Activation Energy of Fe2O3 Nanoparticles: A Molecular Dynamics Research, LL Niu and ZJ Liu and JL Zhang and JQ Huang and YZ Wang and Q Cheng and LY Hao, JOM, 75, 3827-3835 (2023). (DOI: 10.1007/s11837-023-05969-2) (abstract)

Coarse-grained modeling for predicting the piezoresistive response of CNT-elastomer nanocomposite, J Yeo and JY Jung and S Ryu, FRONTIERS IN MATERIALS, 10, 1219688 (2023). (DOI: 10.3389/fmats.2023.1219688) (abstract)

Study of Nanoscale Microprotrusions on Metal Electrode Surfaces Under High Electric Fields, YY Zhang and H Yu and ZK Yuan and MS Gu and FP Deng and XJ Qian and CL Lang, IEEE TRANSACTIONS ON PLASMA SCIENCE, 51, 2428-2435 (2023). (DOI: 10.1109/TPS.2023.3288900) (abstract)

Effect of graphene on solid-liquid coexistence in Cu nanodroplets, Q Zheng and ZA Tian and TH Gao and YC Liang and Q Chen and Q Xie, APPLIED SURFACE SCIENCE, 637, 157952 (2023). (DOI: 10.1016/j.apsusc.2023.157952) (abstract)

Structure and dynamics of an active polymer chain inside a nanochannel grafted with polymers, R Sahoo and R Chakrabarti, SOFT MATTER, 19, 5978-5988 (2023). (DOI: 10.1039/d3sm00618b) (abstract)

Roles of MnO and MgO on structural and thermophysical properties of SiO2-MnO-MgO-B2O3 welding Fluxes: A molecular dynamics study, H Yuan and ZJ Wang and YY Zhang and C Wang, JOURNAL OF MOLECULAR LIQUIDS, 386, 122501 (2023). (DOI: 10.1016/j.molliq.2023.122501) (abstract)

Elastic energy and interactions between twin boundaries in nanotwinned gold, YF Woguem and P Godard and J Durinck and S Brochard, COMPUTATIONAL MATERIALS SCIENCE, 228, 112355 (2023). (DOI: 10.1016/j.commatsci.2023.112355) (abstract)

Analysis of the structure and viscosity of iron melts containing titanium at various concentration, XY Fan and SC Gao and JL Zhang and KX Jiao, JOURNAL OF MOLECULAR LIQUIDS, 386, 122519 (2023). (DOI: 10.1016/j.molliq.2023.122519) (abstract)

Understanding hydrogen electrocatalysis by probing the hydrogen-bond network of water at the electrified Pt-solution interface, Q Sun and NJ Oliveira and S Kwon and S Tyukhtenko and JJ Guo and N Myrthil and SA Lopez and I Kendrick and S Mukerjee and L Ma and SN Ehrlich and JK Li and WA Goddard and YS Yan and QY Jia, NATURE ENERGY, 8, 859-869 (2023). (DOI: 10.1038/s41560-023-01302-y) (abstract)

Unusual thermal transport in molecular crystals, ZY Liu and PW Chung, MATERIALS TODAY PHYSICS, 36, 101163 (2023). (DOI: 10.1016/j.mtphys.2023.101163) (abstract)

Effects of chemical randomness on strength contributors and dislocation behaviors in a bcc multiprincipal element alloy, S Lyu and W Li and YH Xia and Y Chen and AHW Ngan, PHYSICAL REVIEW MATERIALS, 7, 073602 (2023). (DOI: 10.1103/PhysRevMaterials.7.073602) (abstract)

Mobility percolation as a source of Johari-Goldstein relaxation in glasses, L Gao and Y Sun and HB Yu, PHYSICAL REVIEW B, 108, 014201 (2023). (DOI: 10.1103/PhysRevB.108.014201) (abstract)

Bayesian coarsening: rapid tuning of polymer model parameters, H Weeratunge and D Robe and A Menzel and AW Phillips and M Kirley and K Smith-Miles and E Hajizadeh, RHEOLOGICA ACTA, 62, 477-490 (2023). (DOI: 10.1007/s00397-023-01397-w) (abstract)

Determining the Complete Stability of Calcite Kink Sites: Real vs Ideal, BI Armstrong and A Silvestri and MD De La Pierre and P Raiteri and JD Gale, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 13958-13968 (2023). (DOI: 10.1021/acs.jpcc.3c02864) (abstract)

Understanding Mass Dependence of Glass Formation in Ring Polymers, XY Song and ZY Yang and QL Yuan and SW Li and ZQ Tang and YT Dong and SC Jiang and WS Xu, CHINESE JOURNAL OF POLYMER SCIENCE, 41, 1447-1461 (2023). (DOI: 10.1007/s10118-023-3004-5) (abstract)

Nanoparticles Surface Energy Effect on Mechanical Properties and Microscopic Deformation of 3D Heterogeneous Nanostructures, MB Khan and MM Azeem and MQ Zafar and G Hussain, NANO, 18, 2350053 (2023). (DOI: 10.1142/S1793292023500534) (abstract)

Machine learning of atomic dynamics and statistical surface identities in gold nanoparticles, D Rapetti and M Delle Piane and M Cioni and D Polino and R Ferrando and GM Pavan, COMMUNICATIONS CHEMISTRY, 6, 143 (2023). (DOI: 10.1038/s42004-023-00936-z) (abstract)

The effect of glycerol additive on high value-added chemicals from tobacco waste pyrolysis, JH Wang and XJ Zhang and Q Xia and SY Fang and AF Hu and J Wen and SJ Zhou and WX Chen and GL Zhuang, JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING, 11, 110489 (2023). (DOI: 10.1016/j.jece.2023.110489) (abstract)

Defect engineering of porous aromatic frameworks via end capping improves dioxane removal from water, AN Yang and BC Bukowski and DM Anstine and CM Colina and RQ Snurr and WR Dichtel, MATTER, 6, 2263-2273 (2023). (DOI: 10.1016/j.matt.2023.06.013) (abstract)

Estimation of different calculation models for evaluating heavy ion- induced damage in plasma facing materials, F Sun and DY Chen and C Hao and Y Oya and J Zhu and D Li and L Luo and Y Wu, FUSION ENGINEERING AND DESIGN, 194, 113910 (2023). (DOI: 10.1016/j.fusengdes.2023.113910) (abstract)

Atomistic study of the impact response of bicontinuous nanoporous gold as a protection medium: Effect of porous-nonporous interface on failure evolution, MH Saffarini and T Sewell and YC Su and Z Chen, COMPUTATIONAL MATERIALS SCIENCE, 228, 112363 (2023). (DOI: 10.1016/j.commatsci.2023.112363) (abstract)

Sequential hydrogen storage in phosphorene nanotubes: A molecular dynamics study, W Zhang and Y Cui and CH Zhu and BY Huang and SB Yan and YL Lou and P Zhang, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 48, 23909-23916 (2023). (DOI: 10.1016/j.ijhydene.2023.03.212) (abstract)

Local molecular asymmetry mediated self-adaptive pinning force on the contact line, X Huang and JC Fan and HA Wu and FC Wang, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 674, 131987 (2023). (DOI: 10.1016/j.colsurfa.2023.131987) (abstract)

Inhibiting gas generation to achieve ultralong-lifespan lithium-ion batteries at low temperatures, ZH Li and N Yao and LG Yu and YX Yao and CB Jin and Y Yang and Y Xiao and XY Yue and WL Cai and L Xu and P Wu and C Yan and Q Zhang, MATTER, 6, 2274-2292 (2023). (DOI: 10.1016/j.matt.2023.04.012) (abstract)

Real-Time In Situ Observation of CsPbBr3 Perovskite Nanoplatelets Transforming into Nanosheets, A Prabhakaran and ZY Dang and R Dhall and F Camerin and S Marín-Aguilar and B Dhanabalan and A Castelli and R Brescia and L Manna and M Dijkstra and MP Arciniegas, ACS NANO, 17, 13648-13658 (2023). (DOI: 10.1021/acsnano.3c02477) (abstract)

Atomic dynamics in fluids: Normal mode analysis revisited, J Moon and L Lindsay and T Egami, PHYSICAL REVIEW E, 108, 014601 (2023). (DOI: 10.1103/PhysRevE.108.014601) (abstract)

Accurate force-field methodology capturing atomic reconstructions in transition metal dichalcogenide moiré system, CEM Nielsen and M da Cruz and A Torche and G Bester, PHYSICAL REVIEW B, 108, 045402 (2023). (DOI: 10.1103/PhysRevB.108.045402) (abstract)

Molecular dynamics simulations of GaAs crystal growth under different strains, YK Yuan and Q Chen and TH Gao and YC Liang and Q Xie and ZA Tian and Q Zheng and F Lu, ACTA PHYSICA SINICA, 72, 136801 (2023). (DOI: 10.7498/aps.72.20221860) (abstract)

Compositionally complex perovskite oxides: Discovering a new class of solid electrolytes with interface-enabled conductivity improvements, ST Ko and T Lee and J Qi and DW Zhang and WT Peng and X Wang and WC Tsai and SK Sun and ZK Wang and WJ Bowman and SP Ong and XQ Pan and J Luo, MATTER, 6, 2395-2418 (2023). (DOI: 10.1016/j.matt.2023.05.035) (abstract)

Changing of the Interfacial Contacts and Shear Behaviors between a-C Films Caused by Si Doping, SF Lu and FL Duan, LANGMUIR, 39, 9725-9733 (2023). (DOI: 10.1021/acs.langmuir.3c00764) (abstract)

Effect of Achiral Glycine Residue on the Handedness of Surfactant-Like Short Peptide Self-Assembly Nanofibers, JQ Wang and DB Yang and K Qi and SK Lai and XH Li and XF Ju and WL Liu and CY He and D Wang and YR Zhao and YB Ke and H Xu, LANGMUIR, 39, 9932-9941 (2023). (DOI: 10.1021/acs.langmuir.3c01165) (abstract)

Layered Threshold Pressure of Tight Oil in Nanopores: A Molecular Dynamics Simulation Study, S Wang and J Wang and HQ Zhang and S Chen and SY Yin and HQ Liu and ZS Wang, ENERGY & FUELS, 37, 10235-10247 (2023). (DOI: 10.1021/acs.energyfuels.3c01255) (abstract)

Oxidation Rate and Crystallinity Dynamics of Silver Nanoparticles at High Temperatures, D Chaparro and E Goudeli, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 13389-13397 (2023). (DOI: 10.1021/acs.jpcc.3c03163) (abstract)

TribChem: A Software for the First-Principles, High-Throughput Study of Solid Interfaces and Their Tribological Properties, G Losi and O Chehaimi and MC Righi, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 5231-5241 (2023). (DOI: 10.1021/acs.jctc.3c00459) (abstract)

A review of numerical investigation on pool boiling, HT Jiang and YW Liu and HQ Chu, JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY, 148, 8697-8745 (2023). (DOI: 10.1007/s10973-023-12292-0) (abstract)

Atomistic understanding of rough surface on the interfacial friction behavior during the chemical mechanical polishing process of diamond, S Yuan and XG Guo and H Wang and RK Kang and S Gao, FRICTION (2023). (DOI: 10.1007/s40544-023-0760-8) (abstract)

Grain size and scratching depth dependent tribological characteristics of CrCoNi medium-entropy alloy coatings: A molecular dynamics simulation study, J Zhang and GY Deng and WY Li and SW Li and Y Yan and XJ Liu and TB Ma and L Gao, SURFACE & COATINGS TECHNOLOGY, 468, 129772 (2023). (DOI: 10.1016/j.surfcoat.2023.129772) (abstract)

Atomic study on the deformation behavior of nanotwinned CoCrCuFeNi high entropy alloy during nanoscratching, B Zhu and D Zhao and YH Niu and ZQ Zhang and HW Zhao, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 25, 4020-4035 (2023). (DOI: 10.1016/j.jmrt.2023.06.166) (abstract)

An ab initio simulation on electron beam physical vapor deposition of Gd2Zr2O7 coating by density functional theory and kinetic Monte Carlo, HL Fan and XD He and J Gao and GP Song and YT Zheng and CC Zhu and YL Bai, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 106, 6413-6424 (2023). (DOI: 10.1111/jace.19275) (abstract)

Amorphous shear bands in crystalline materials as drivers of plasticity, XX Hu and NH Liu and V Jambur and S Attarian and RR Su and HL Zhang and JQ Xi and HB Luo and J Perepezko and I Szlufarska, NATURE MATERIALS, 22, 1071-+ (2023). (DOI: 10.1038/s41563-023-01597-y) (abstract)

Nanobubble-Induced Aggregation of Ultrafine Particles: A Molecular Dynamics Study, E Bird and Z Liang, LANGMUIR, 39, 9744-9756 (2023). (DOI: 10.1021/acs.langmuir.3c00787) (abstract)

Does the Sign of Charge Affect the Surface Affinity of Simple Ions?, G Hantal and M Klfma and L McFegan and J Kolafa and P Jedlovszky, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 6205-6216 (2023). (DOI: 10.1021/acs.jpcb.3c02641) (abstract)

Discrete element model for powder grain interactions under high compressive stress, SA Silling, INTERNATIONAL JOURNAL OF FRACTURE, 244, 149-162 (2023). (DOI: 10.1007/s10704-023-00724-9) (abstract)

Two-dimensional non-linear hydrodynamics and nanofluidics, M Trushin and A Carvalho and AHC Neto, COMMUNICATIONS PHYSICS, 6, 162 (2023). (DOI: 10.1038/s42005-023-01274-1) (abstract)

Automated extraction of interfacial dislocations and disconnections from atomistic data, N Deka and A Stukowski and RB Sills, ACTA MATERIALIA, 256, 119096 (2023). (DOI: 10.1016/j.actamat.2023.119096) (abstract)

Early Stage Growth Process of Dinaphtho2,3-b:2',3'-fthieno3,2-bthiophene (DNTT) Thin Film, N Hiroshiba and Y Kawano and R Ongko and R Matsubara and A Kubono and H Kojima and K Koike, PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE (2023). (DOI: 10.1002/pssa.202300252) (abstract)

Modeling and simulation of coverage and film properties in deposition process on large-scale pattern using statistical ensemble method, N Kuboi and H Matsugai and T Tatsumi and S Kobayashi and Y Hagimoto and H Iwamoto, JAPANESE JOURNAL OF APPLIED PHYSICS, 62, SI1006 (2023). (DOI: 10.35848/1347-4065/acbebb) (abstract)

A computational building block approach towards multiscale architected materials analysis and design with application to hierarchical metal metamaterials, MJ Buehler, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 054001 (2023). (DOI: 10.1088/1361-651X/accfb5) (abstract)

Parallel simulation via SPPARKS of on-lattice kinetic and Metropolis Monte Carlo models for materials processing, JA Mitchell and F Abdeljawad and C Battaile and C Garcia-Cardona and EA Holm and ER Homer and J Madison and TM Rodgers and AP Thompson and V Tikare and E Webb and SJ Plimpton, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 055001 (2023). (DOI: 10.1088/1361-651X/accc4b) (abstract)

An improved grand-potential phase-field model of solid-state sintering for many particles, M Seiz and H Hierl and B Nestler, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 055006 (2023). (DOI: 10.1088/1361-651X/acd56d) (abstract)

Shear behavior of SiCf/SiC interface under the thermo-chemo- mechanical influence and machine-learning-based interfacial microstructure design, SH Chen and N Xu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 055005 (2023). (DOI: 10.1088/1361-651X/acd4d5) (abstract)

Hydrogen-Induced Attractive Force Between Two Partials of Edge Dislocation in Nickel, JJ Guo and Y Zhang and DK Chen, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 90, 071007 (2023). (DOI: 10.1115/1.4057049) (abstract)

Molecular dynamics studies of the effect of intermediate Fe layer thickness on the enhanced strength and ductility of Cu/Fe/Ni multilayer, WW Pang and XT Feng and RB Chen and AS Liu and K Xin, PHYSICA SCRIPTA, 98, 075942 (2023). (DOI: 10.1088/1402-4896/acdf91) (abstract)

Modeling the Interaction and Uptake of Cd-As(V) Mixture to Wheat Roots Affected by Humic Acids, in Terms of root cell Membrane Surface Potential (ψ0), B Xu and YY Zhou and MY Huang and PX Cui and TL Wu and DM Zhou and C Liu and YJ Wang, BULLETIN OF ENVIRONMENTAL CONTAMINATION AND TOXICOLOGY, 111, 10 (2023). (DOI: 10.1007/s00128-023-03765-x) (abstract)

A Theoretical and Experimental Study on High-Efficiency and Ultra-Low Damage Machining of Diamond, S Yuan and XG Guo and H Wang and S Gao, JOURNAL OF MANUFACTURING SCIENCE AND ENGINEERING-TRANSACTIONS OF THE ASME, 145, 071006 (2023). (DOI: 10.1115/1.4057008) (abstract)

Interatomic potential optimization to determine phase transitions in PbTiO3 based on phonon dispersion, K Tanaka and Y Sakai and S Taniguchi and K Shimomai and Y Iwazaki, JOURNAL OF THE CERAMIC SOCIETY OF JAPAN, 131, 252-257 (2023). (DOI: 10.2109/jcersj2.22165) (abstract)

Compositional design for SrTiO3 crystal precipitation from spinodal- type borosilicate glass containing large amounts of TiO2, K Hattori and M Shimizu and Y Daiko, JOURNAL OF THE CERAMIC SOCIETY OF JAPAN, 131, 313-319 (2023). (DOI: 10.2109/jcersj2.23010) (abstract)

Effects of inclusion type and inclusion radius on deformation characteristic and failure mechanism inside monocrystalline NiFeCr alloy, TX Bui and TH Fang and CI Lee, JOURNAL OF ALLOYS AND COMPOUNDS, 962, 171062 (2023). (DOI: 10.1016/j.jallcom.2023.171062) (abstract)

An Atomistic Study of the Tensile Deformation of Carbon Nanotube- Polymethylmethacrylate Composites, A Raj and SMAA Alvi and K Islam and M Motalab and SZ Xu, POLYMERS, 15, 2956 (2023). (DOI: 10.3390/polym15132956) (abstract)

Strength and Electrical Properties of Cementitious Composite with Integrated Carbon Nanotubes, A Lushnikova and O Plé and YD Gomes and XH Jia and W Yang, MATERIALS, 16, 4771 (2023). (DOI: 10.3390/ma16134771) (abstract)

Molecular Dynamics Simulation of High Temperature Mechanical Properties of Nano-Polycrystalline Beryllium Oxide and Relevant Experimental Verification, MD Hou and XW Zhou and ML Liu and B Liu, ENERGIES, 16, 4927 (2023). (DOI: 10.3390/en16134927) (abstract)

Mechanical Properties and Deformation Mechanisms of Nanocrystalline U-10Mo Alloys by Molecular Dynamics Simulation, XL Ou and YX Shen and Y Yang and ZJ You and P Wang and YX Yang and XF Tian, MATERIALS, 16, 4618 (2023). (DOI: 10.3390/ma16134618) (abstract)

Size- and Chirality-Dependent Structural and Mechanical Properties of Single-Walled Phenine Nanotubes, YJ Liu and RJ Wang and LY Wang and J Xia and CY Wang and C Tang, MATERIALS, 16, 4706 (2023). (DOI: 10.3390/ma16134706) (abstract)

Molecular dynamics simulation study of nano-cutting interaction mechanisms in grain boundary affect zone segregated Cu alloys, HS Han and WL Ye and F Zhang and DS Zhu and YF Shen and XS Xiong, JOURNAL OF NANOPARTICLE RESEARCH, 25, 139 (2023). (DOI: 10.1007/s11051-023-05774-7) (abstract)

Molecular simulation of water permeation and salt rejection for MoS2 nanoslit membranes, XM Yang and XN Yang, DESALINATION, 564, 116787 (2023). (DOI: 10.1016/j.desal.2023.116787) (abstract)

Enhancing the Mechanical Stability of 2D Fullerene with a Graphene Substrate and Encapsulation, TT Yu and JY Li and MJ Han and YH Zhang and HP Li and Q Peng and HK Tang, NANOMATERIALS, 13, 1936 (2023). (DOI: 10.3390/nano13131936) (abstract)

The Role of Polymer Chain Stiffness and Guest Nanoparticle Loading in Improving the Glass Transition Temperature of Polymer Nanocomposites, RAA Khan and MB Luo and AM Alsaad and IA Qattan and S Abedrabbo and DY Hua and A Zulfqar, NANOMATERIALS, 13, 1896 (2023). (DOI: 10.3390/nano13131896) (abstract)

Boundaries; kink versus ripplocation in graphite, MAX phases and other layered solids, K Sudhakar and G Plummer and GJ Tucker and MW Barsoum, CARBON, 213, 118221 (2023). (DOI: 10.1016/j.carbon.2023.118221) (abstract)

Multi-Theory Comparisons of Molecular Simulation Approaches to TiO2/H2O Interfacial Systems, D O'Carroll and NJ English, CRYSTALS, 13, 1122 (2023). (DOI: 10.3390/cryst13071122) (abstract)

Atomic structure of ZrO2-doped Li2O-SiO2-based multi-component glasses revealed by molecular dynamics-reverse Monte Carlo modeling, R Toyoda and K Usui and T Hirota and K Kimura and Y Onodera and MR Cicconi and R Belli and M Brehl and J Lubauer and U Lohbauer and H Tajiri and K Ikeda and T Hayakawa and D de Ligny and S Kohara and K Hayashi, JOURNAL OF NON-CRYSTALLINE SOLIDS, 616, 122472 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122472) (abstract)

Computer Simulation Insight into the Adsorption and Diffusion of Polyelectrolytes on Oppositely Charged Surface, AA Glagoleva and AA Yaroslavov and VV Vasilevskaya, POLYMERS, 15, 2845 (2023). (DOI: 10.3390/polym15132845) (abstract)

Effect of Void Defects on the Indentation Behavior of Ni/Ni3Al Crystal, LL Yang and K Sun and HY Wu, NANOMATERIALS, 13, 1969 (2023). (DOI: 10.3390/nano13131969) (abstract)

Prediction and evaluation of thermal conductivity in nanomaterial- reinforced cementitious composites, Y Yang and YX Wang and J Cao, CEMENT AND CONCRETE RESEARCH, 172, 107240 (2023). (DOI: 10.1016/j.cemconres.2023.107240) (abstract)

Colloidal stability of graphene in aqueous medium: a theoretical approach through molecular dynamics, I Montes-Zavala and EO Castrejón- González and JA González-Calderón and V Rico-Ramírez, JOURNAL OF MOLECULAR MODELING, 29, 220 (2023). (DOI: 10.1007/s00894-023-05613-5) (abstract)

Structural Characterization and Molecular Model Construction of High- Ash Coal from Northern China, BK Zhu and XS Dong and YP Fan and XM Ma and SL Yao and YP Fu and RX Chen and M Chang, MOLECULES, 28, 5593 (2023). (DOI: 10.3390/molecules28145593) (abstract)

Puzzles of Surface Segregation in Binary Pt-Pd Nanoparticles: Molecular Dynamics and Thermodynamic Simulations, V Samsonov and A Romanov and I Talyzin and A Lutsay and D Zhigunov and V Puytov, METALS, 13, 1269 (2023). (DOI: 10.3390/met13071269) (abstract)

Mechano-Chemical Properties and Tribological Performance of Thin Perfluoropolyether (PFPE) Lubricant Film under Environmental Contaminants, YJ Jung and CD Yeo, LUBRICANTS, 11, 306 (2023). (DOI: 10.3390/lubricants11070306) (abstract)

Molecular Dynamics Modeling for the Determination of Elastic Moduli of Polymer-Single-Walled Carbon Nanotube Composites, A Shamsieva and A Evseev and I Piyanzina and O Nedopekin and D Tayurskii, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 24, 11807 (2023). (DOI: 10.3390/ijms241411807) (abstract)

Atomistic to Mesoscopic Modelling of Thermophysical Properties of Graphene-Reinforced Epoxy Nanocomposites, A Muhammad and CS Ezquerro and R Srivastava and P Asinari and M Laspalas and A Chiminelli and M Fasano, NANOMATERIALS, 13, 1960 (2023). (DOI: 10.3390/nano13131960) (abstract)

Chemical Feedback in Templated Reaction-Assembly of Polyelectrolyte Complex Micelles: A Molecular Simulation Study of the Kinetics and Clustering, C Gioldasis and A Gkamas and OA Moultos and CH Vlahos, POLYMERS, 15, 3024 (2023). (DOI: 10.3390/polym15143024) (abstract)

Grain Size-Dependent Thermal Expansion of Nanocrystalline Metals, PAT Olsson and I Awala and J Holmberg-Kasa and AM Krause and M Tidefelt and O Vigstrand and D Music, MATERIALS, 16, 5032 (2023). (DOI: 10.3390/ma16145032) (abstract)

Atomic-scale investigation of Pt composition on deformation mechanism of AuPt alloy during nano-scratching process, CL Liu and ZX Zhuang and J Chen and WS Yip and S To, SURFACES AND INTERFACES, 40, 103126 (2023). (DOI: 10.1016/j.surfin.2023.103126) (abstract)

Interaction of Nitrite Ions with Hydrated Portlandite Surfaces: Atomistic Computer Simulation Study, EV Tararushkin and VV Pisarev and AG Kalinichev, MATERIALS, 16, 5026 (2023). (DOI: 10.3390/ma16145026) (abstract)

Dynamical scattering in ice-embedded proteins in conventional and scanning transmission electron microscopy, ML Leidl and C Sachse and K Müller-Caspary, IUCRJ, 10, 475-486 (2023). (DOI: 10.1107/S2052252523004505) (abstract)

Enhanced mechanical and thermal properties of two-dimensional SiC and GeC with temperature and size dependence, L Huang and K Ren and HP Zhang and HS Qin, CHINESE PHYSICS B, 32, 076103 (2023). (DOI: 10.1088/1674-1056/acc78f) (abstract)

Elastic softening and hardening at intersections between twin walls and surfaces in ferroelastic materials, XM He and XD Ding and J Sun and GF Nataf and EKH Salje, APL MATERIALS, 11, 071114 (2023). (DOI: 10.1063/5.0159836) (abstract)

The Effect of Mechanical Elongation on the Thermal Conductivity of Amorphous and Semicrystalline Thermoplastic Polyimides: Atomistic Simulations, VM Nazarychev and SV Lyulin, POLYMERS, 15, 2926 (2023). (DOI: 10.3390/polym15132926) (abstract)

Studying the influences of mono-vacancy defect and strain rate on the unusual tensile behavior of phosphorene NTs, H Esfandyaria and A Setoodeh and H Farahmand and H Badjian and G Wheatley, ADVANCES IN NANO RESEARCH, 15, 59-65 (2023). (DOI: 10.12989/anr.2023.15.1.059) (abstract)

Melting Scenarios of Two-Dimensional Systems: Possibilities of Computer Simulation, VN Ryzhov and EA Gaiduk and EE Tareeva and YD Fomin and EN Tsiok, JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS, 137, 125-150 (2023). (DOI: 10.1134/S1063776123070129) (abstract)

Effects of interfacial energy on interfacial strength and work of adhesion in bcc-Fe tilt interfaces: A molecular dynamic study, S Liu and S Nambu, MATERIALS TODAY COMMUNICATIONS, 36, 106512 (2023). (DOI: 10.1016/j.mtcomm.2023.106512) (abstract)

Fluctuation-driven instability of nanoscale liquid films on chemically heterogeneous substrates, CX Zhao and Z Zhang and T Si, PHYSICS OF FLUIDS, 35, 072016 (2023). (DOI: 10.1063/5.0159155) (abstract)

A Molecular Dynamics Study of Ag-Ni Nanometric Multilayers: Thermal Behavior and Stability, F Baras and O Politano and YW Li and V Turlo and S Zharkov, NANOMATERIALS, 13, 2134 (2023). (DOI: 10.3390/nano13142134) (abstract)

Fracture of Fe95Ni5 Alloys with Gradient-Grained Structure under Uniaxial Tension, A Korchuganov and D Kryzhevich and K Zolnikov, METALS, 13, 1308 (2023). (DOI: 10.3390/met13071308) (abstract)

Achieving gradient heterogeneous structure in Mg alloy for excellent strength-ductility synergy, J Han and JP Sun and YM Song and BQ Xu and ZQ Yang and SS Xu and Y Han and GS Wu and JY Zhao, JOURNAL OF MAGNESIUM AND ALLOYS, 11, 2392-2403 (2023). (DOI: 10.1016/j.jma.2021.09.021) (abstract)

Unusual F 3 stacking fault in magnesium, Y Yue and SL Yang and CC Wu and JF Nie, JOURNAL OF MAGNESIUM AND ALLOYS, 11, 2404-2428 (2023). (DOI: 10.1016/j.jma.2023.06.005) (abstract)

A computational view on nanomaterial intrinsic and extrinsic features for nanosafety and sustainability, G Mancardi and A Mikolajczyk and VK Annapoorani and A Bahl and K Blekos and J Burkf and YA Çetin and K Chairetakis and S Dutta and L Escorihuela and K Jagiello and A Singhal and R van der Pol and MA Bañaresi and NV Buchete and M Calatayudj and VI Dumit and D Gardini and N Jeliazkoval and A Haase and E Marcoulaki and B Martorell and T Puzyn and GJA Sevink and FC Simeone and K Tämm and E Chiavazzo, MATERIALS TODAY, 67, 344-370 (2023). (DOI: 10.1016/j.mattod.2023.05.029) (abstract)

Atomistic Insight into Grain Boundary Deformation Induced Strengthening in Layer-Grained Nanocrystalline Al, P Jing and Y Wang and YK Zhou and WC Shi, LANGMUIR, 39, 9963-9971 (2023). (DOI: 10.1021/acs.langmuir.3c01342) (abstract)

Reactivity of Single-Atom Alloy Nanoparticles: Modeling the Dehydrogenation of Propane, RJ Bunting and F Wodaczek and T Torabi and BQ Cheng, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 145, 14894-14902 (2023). (DOI: 10.1021/jacs.3c04030) (abstract)

Cumulative effects of primary radiation damage in alloy 800H: An atomistic simulation study, IC Njifon and E Torres, JOURNAL OF NUCLEAR MATERIALS, 585, 154559 (2023). (DOI: 10.1016/j.jnucmat.2023.154559) (abstract)

Superhardness in nanotwinned boron carbide: a molecular dynamics study, LP Shi and HC Zhang and XL Ma and L Yang and YS Zhong and XD He, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 19585-19595 (2023). (DOI: 10.1039/d3cp02023a) (abstract)

Dislocation patterning in the TiZrVTa refractory high-entropy alloy under tribological loading, XR Liu and DP Hua and YR Shi and ZB Huang and Q Zhou and S Li and HF Wang, TRIBOLOGY INTERNATIONAL, 187, 108740 (2023). (DOI: 10.1016/j.triboint.2023.108740) (abstract)

Observation of Rydberg moire excitons, QY Hu and Z Zhan and HY Cui and YL Zhang and F Jin and X Zhao and MJ Zhang and ZC Wang and QM Zhang and K Watanabe and T Taniguchi and XW Cao and WM Liu and FC Wu and SJ Yuan and Y Xu, SCIENCE, 380, 1367-1372 (2023). (DOI: 10.1126/science.adh1506) (abstract)

Reaction Network of Ammonium Perchlorate (AP) Decomposition: The Missing Piece from Atomic Simulations, QZ Chu and MJ Wen and XL Fu and A Eslami and DP Chen, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 12976-12982 (2023). (DOI: 10.1021/acs.jpcc.3c01666) (abstract)

Influence of crystallographic effect on tool wear, cutting stress, cutting temperature, cutting force and subsurface damage in nano cutting of single crystal silicon carbide, DJ Chen and YZ He and R Pan and K Sun, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART C-JOURNAL OF MECHANICAL ENGINEERING SCIENCE (2023). (DOI: 10.1177/09544062231184391) (abstract)

Machine Learning Methods for Small Data Challenges in Molecular Science, BZ Dou and ZL Zhu and E Merkurjev and L Ke and L Chen and J Jiang and YY Zhu and J Liu and BG Zhang and GW Wei, CHEMICAL REVIEWS, 123, 8736-8780 (2023). (DOI: 10.1021/acs.chemrev.3c00189) (abstract)

Molecular Dynamic Simulations of Proton and Water Transport Mechanism in a Nafion Pore, Y Zhao and G Wang and W Chen, ENERGY TECHNOLOGY, 11 (2023). (DOI: 10.1002/ente.202300328) (abstract)

Predicting Electronic Structure of Realistic Amorphous Surfaces, GM Repa and LA Fredin, ADVANCED THEORY AND SIMULATIONS (2023). (DOI: 10.1002/adts.202300292) (abstract)

Toward Data-Driven Many-Body Simulations of Biomolecules in Solution: N-Methyl Acetamide as a Proxy for the Protein Backbone, RH Zhou and M Riera and F Paesani, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 4308-4321 (2023). (DOI: 10.1021/acs.jctc.3c00271) (abstract)

Shadow Molecular Dynamics and Atomic Cluster Expansions for Flexible Charge Models, J Goff and Y Zhang and C Negre and A Rohskopf and AMN Niklasson, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 4255-4272 (2023). (DOI: 10.1021/acs.jctc.3c00349) (abstract)

The atom sampling method for mesoscale molecular dynamics and its application to graphene assemblies, X Pan and HH Jin and XK Ku and JR Fan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 19727-19739 (2023). (DOI: 10.1039/d3cp02219f) (abstract)

nanoNET: machine learning platform for predicting nanoparticles distribution in a polymer matrix, K Ayush and A Seth and TK Patra, SOFT MATTER, 19, 5502-5512 (2023). (DOI: 10.1039/d3sm00567d) (abstract)

Molecularly imprinted polymers-isolated AuNP-enhanced CdTe QD fluorescence sensor for selective and sensitive oxytetracycline detection in real water samples, YY Yang and XH Liu and S Meng and S Mao and WQ Tao and Z Li, JOURNAL OF HAZARDOUS MATERIALS, 458, 131941 (2023). (DOI: 10.1016/j.jhazmat.2023.131941) (abstract)

Ordered and disordered microstructures of nanoconfined conducting polymers, S Das and P Venkatesh and S Ghosh and KS Narayan, SOFT MATTER, 19, 5641-5650 (2023). (DOI: 10.1039/d3sm00379e) (abstract)

Toward a 3D physical model of diffusive polymer chains, A Karsai and GJ Cassidy and AP Rajanala and LXH Yang and D Kerimoglu and JC Gumbart and HD Kim and DI Goldman, FRONTIERS IN PHYSICS, 11, 1142004 (2023). (DOI: 10.3389/fphy.2023.1142004) (abstract)

Insight into the influence of ether and ester electrolytes on the sodium-ion transportation kinetics for hard carbon, XP Yin and ZM Wang and Y Liu and ZX Lu and HL Long and T Liu and JJ Zhang and YF Zhao, NANO RESEARCH, 16, 10922-10930 (2023). (DOI: 10.1007/s12274-023-5793-9) (abstract)

In situ observation of the pseudoelasticity of twin boundary, JP Hou and KL Qiu and FS Li and ZY Yang and YH Yue and YJ Tian and ZC Wang and L Guo, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 166, 200-207 (2023). (DOI: 10.1016/j.jmst.2023.05.024) (abstract)

Oil-water receiving membrane with sub-10 nm surfactant layer for long- lasting oil-water separation, YJ Ding and NX Qiu and JQ Wang and Z Yang and F Liu and CY Tang, JOURNAL OF MEMBRANE SCIENCE, 684, 121820 (2023). (DOI: 10.1016/j.memsci.2023.121820) (abstract)

CO2-Induced Modulation of Si-O Bonds for Low Temperature Plastic Deformation of Amorphous Silica Nanoparticles with Enhanced Photoluminescence, K Huang and WZ Wu and S Xu and PF Yan and ZM Wei and Q Xu, ENERGY & ENVIRONMENTAL MATERIALS (2023). (DOI: 10.1002/eem2.12655) (abstract)

Deciphering the hierarchical structure of phosphate glasses using persistent homology with optimized input radii, YB Xiao and T Du and SS Sorensen and ZM Chen and CAN Biscio and L Fajstrup and M Bauchy and MM Smedskjaer, PHYSICAL REVIEW MATERIALS, 7, 065602 (2023). (DOI: 10.1103/PhysRevMaterials.7.065602) (abstract)

High-Throughput Condensed-Phase Hybrid Density Functional Theory for Large-Scale Finite-Gap Systems: The SeA Approach, HY Ko and MFC Andrade and ZM Sparrow and JA Zhang and RA Jr Distasio, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 4182-4201 (2023). (DOI: 10.1021/acs.jctc.2c00827) (abstract)

Linear, Star, Comb, and Ring Crystallizable Multiblock Copolymers Investigated by Molecular Dynamics Simulations, J Morthomas and V Viola and V Vallejo-Otero and GP Baeza, MACROMOLECULES, 56, 4800-4813 (2023). (DOI: 10.1021/acs.macromol.3c00619) (abstract)

Trapping Molecules in a Covalent Graphene-Nanotube Hybrid, Z Wang, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 6227-6231 (2023). (DOI: 10.1021/acs.jpcb.3c03132) (abstract)

Investigating the Hydrogen Bond-Induced Self-Assembly of Polysulfamides Using Molecular Simulations and Experiments, ZJ Wu and JW Wu and Q Michaudel and A Jayaraman, MACROMOLECULES, 56, 5033-5049 (2023). (DOI: 10.1021/acs.macromol.3c01093) (abstract)

Nondestructive 3D Imaging of Microscale Damage inside Polymers-Based on the Discovery of Self-Excited Fluorescence Effect Induced by Electrical Field, WX Sima and XY Tang and PT Sun and ZK Sun and T Yuan and M Yang and C Zhu and ZY Shi and Q Deng, ADVANCED SCIENCE, 10 (2023). (DOI: 10.1002/advs.202302262) (abstract)

Top-Down Fabrication of Atomic Patterns in Twisted Bilayer Graphene, O Dyck and S Yeom and AR Lupini and JL Swett and D Hensley and M Yoon and S Jesse, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202302906) (abstract)

A deep learning approach to the measurement of long-lived memory kernels from generalized Langevin dynamics, MK Winter and I Pihlajamaa and VE Debets and LMC Janssen, JOURNAL OF CHEMICAL PHYSICS, 158, 244115 (2023). (DOI: 10.1063/5.0149764) (abstract)

Crystallization and melting of polymer chains on graphene and graphene oxide, A Ghasemi and YC Liao and ZF Li and WJ Xia and W Gao, NANOSCALE, 15, 12235-12244 (2023). (DOI: 10.1039/d3nr00817g) (abstract)

Surface properties of alkali silicate glasses: Influence of the modifiers, Z Zhang and S Ispas and W Kob, JOURNAL OF CHEMICAL PHYSICS, 158, 244504 (2023). (DOI: 10.1063/5.0155497) (abstract)

Evaluating approaches for on-the-fly machine learning interatomic potentials for activated mechanisms sampling with the activation- relaxation technique nouveau, E Sanscartier and F Saint-Denis and KE Bolduc and N Mousseau, JOURNAL OF CHEMICAL PHYSICS, 158, 244110 (2023). (DOI: 10.1063/5.0143211) (abstract)

Sliding behaviour of carbon nanothread within a bundle embedded in polymer matrix, CK Li and HF Zhan and JC Zhao and JS Bai and LZ Kou and YT Gu, CARBON, 213, 118256 (2023). (DOI: 10.1016/j.carbon.2023.118256) (abstract)

Combining particle and field-theoretic polymer models with multi- representation simulations, J Lequieu, JOURNAL OF CHEMICAL PHYSICS, 158, 244902 (2023). (DOI: 10.1063/5.0153104) (abstract)

Molecular simulations of sliding on SDS surfactant films, JL Hörmann and CX Liu and YG Meng and L Pastewka, JOURNAL OF CHEMICAL PHYSICS, 158, 244703 (2023). (DOI: 10.1063/5.0153397) (abstract)

Planar fault assisted dynamic recrystallization in copper during high- velocity impacts, JW Li and ZH Du and MC Wang and C Chen and C Deng, JOURNAL OF APPLIED PHYSICS, 133, 245101 (2023). (DOI: 10.1063/5.0151827) (abstract)

Development of pebble-based extruded carbon rods for extreme plasma heat flux environments, E Martinez-Loran and A Izadi and A Jain and BW Spencer and J Boedo and E Hollmann, JOURNAL OF APPLIED PHYSICS, 133, 245001 (2023). (DOI: 10.1063/5.0139921) (abstract)

MolTwister - a molecular systems construction, manipulation and statistical mechanical calculation tool, R Olsen, COMPUTER PHYSICS COMMUNICATIONS, 291, 108822 (2023). (DOI: 10.1016/j.cpc.2023.108822) (abstract)

Silicon surface characteristics in vibration-assisted machining process via molecular dynamics, V Nguyen and VTT Nhu and XT Vo, COMPUTATIONAL MATERIALS SCIENCE, 228, 112353 (2023). (DOI: 10.1016/j.commatsci.2023.112353) (abstract)

Plastic deformation response during crack propagation in Mg bicrystals with twin boundaries, X Lai and F Wang and SY Ran and GQ Xie and G Liu and RL Gan and XG Zeng, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY- JMR&T, 25, 3337-3349 (2023). (DOI: 10.1016/j.jmrt.2023.06.145) (abstract)

Parallel Emergence of Rigidity and Collective Motion in a Family of Simulated Glass-Forming Polymer Fluids, XL Xu and JF Douglas and WS Xu, MACROMOLECULES, 56, 4929-4951 (2023). (DOI: 10.1021/acs.macromol.3c00184) (abstract)

Microscopic Mechanism of Proton Transfer in Pure Water under Ambient Conditions, J Huo and JH Chen and P Liu and BK Hong and J Zhang and H Dong and SH Li, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 4243-4254 (2023). (DOI: 10.1021/acs.jctc.3c00244) (abstract)

Effect of Al2O3 on the structure-property relationship of sodium aluminophosphate glasses: A combined study of experiments, MD simulations, and QSPR analysis, JP Yan and YJ Zhang and FM Wang and CJ Shi and FL Jiang and L Deng and TF Xue and MZ Ruan and ZD Li and SB Chen and LL Hu, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 106, 6510-6526 (2023). (DOI: 10.1111/jace.19287) (abstract)

Molecular Alignment-Mediated Stick-Slip Poiseuille Flow of Oil in Graphene Nanochannels, SW Wu and ZH Xu and RD Jian and SY Tian and L Zhou and TF Luo and GP Xiong, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 6184-6190 (2023). (DOI: 10.1021/acs.jpcb.3c01805) (abstract)

HIV-1 immature virion network and icosahedral capsids self-assembly with patchy spheres, BI Machorro-Martínez and AB Gutiérrez and J Quintana and JC Armas-Pérez and P Mendoza-Espinosa and GA Chapela, MOLECULAR PHYSICS, 121 (2023). (DOI: 10.1080/00268976.2023.2228422) (abstract)

The Riddle of Dark LLZO: Cobalt Diffusion in Garnet Separators of Solid-State Lithium Batteries, WS Scheld and K Kim and C Schwab and AC Moy and SK Jiang and M Mann and C Dellen and YJ Sohn and S Lobe and M Ihrig and MG Danner and CY Chang and S Uhlenbruck and ED Wachsman and BJ Hwang and J Sakamoto and LF Wan and BC Wood and M Finsterbusch and D Fattakhova-Rohlfing, ADVANCED FUNCTIONAL MATERIALS, 33 (2023). (DOI: 10.1002/adfm.202302939) (abstract)

Predicting electronic structures at any length scale with machine learning, L Fiedler and NA Modine and S Schmerler and DJ Vogel and GA Popoola and AP Thompson and S Rajamanickam and A Cangi, NPJ COMPUTATIONAL MATERIALS, 9, 115 (2023). (DOI: 10.1038/s41524-023-01070-z) (abstract)

Molecular insight into minimum miscibility pressure estimation of shale oil/CO2 in organic nanopores using CO2 huff-n-puff, Q Sun and A Bhusal and N Zhang and K Adhikari, CHEMICAL ENGINEERING SCIENCE, 280, 119024 (2023). (DOI: 10.1016/j.ces.2023.119024) (abstract)

Novel study of perovskite materials and the use of biomaterials to further solar cell application in the built environment: A molecular dynamic study, CG Li and I Tlili, ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS, 155, 425-431 (2023). (DOI: 10.1016/j.enganabound.2023.06.018) (abstract)

Cracking direction in graphene under mixed mode loading, YM Li and B Zhang, ENGINEERING FRACTURE MECHANICS, 289, 109434 (2023). (DOI: 10.1016/j.engfracmech.2023.109434) (abstract)

Tribological behavior and lubrication mechanism of h-BN/ceramic composites: Effects of h-BN platelet size and ceramic phase, QA Sun and JJ Song and SA Chen and JQ Shi and XY Zhang and YF Su and HZ Fan and LT Hu and YS Zhang, TRIBOLOGY INTERNATIONAL, 187, 108722 (2023). (DOI: 10.1016/j.triboint.2023.108722) (abstract)

Molecular dynamics simulation of the evaporation of thin liquid sodium film on the conical nanostructure surface, ZT Wang and TZ Ye and KL Guo and CL Wang and WX Tian and SZ Qiu and GH Su, PROGRESS IN NUCLEAR ENERGY, 162, 104795 (2023). (DOI: 10.1016/j.pnucene.2023.104795) (abstract)

Thermal and mechanical properties of polymeric materials for automotive applications using molecular dynamics simulation, D Kim and J Lim and D Jung and W Oh and J Kyeong and SH Kwon and SG Lee, MATERIALS TODAY COMMUNICATIONS, 36, 106529 (2023). (DOI: 10.1016/j.mtcomm.2023.106529) (abstract)

Modeling oxygen diffusion in barium titanate using molecular dynamics: Comparison between Mg and Sc dopants, W Preis, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 181, 111525 (2023). (DOI: 10.1016/j.jpcs.2023.111525) (abstract)

Structure and ion transport in super-concentrated water-in-salt electrolytes: Insights from molecular dynamics simulations, RC Dutta and SK Bhatia, ELECTROCHIMICA ACTA, 462, 142772 (2023). (DOI: 10.1016/j.electacta.2023.142772) (abstract)

Computational study of Na diffusion and conduction in P2-and O3-Na2xNixTi1-xO2 materials with machine-learning interatomic potentials, YN He and Q Chen and W Lai, SOLID STATE IONICS, 399, 116298 (2023). (DOI: 10.1016/j.ssi.2023.116298) (abstract)

Modelling of fracture strength and toughness of 2D and 3D composites, B Yang and Y Su and Q Wei and ZZ Li and M Fourmeau and LB Zhao and C Huang and N Hu and D Nelias, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 258, 108562 (2023). (DOI: 10.1016/j.ijmecsci.2023.108562) (abstract)

Dynamic interaction between dislocations and obstacles in bcc iron based on atomic potentials derived using neural networks, H Mori and T Tsuru and M Okumura and D Matsunaka and Y Shiihara and M Itakura, PHYSICAL REVIEW MATERIALS, 7, 063605 (2023). (DOI: 10.1103/PhysRevMaterials.7.063605) (abstract)

Modeling competitive adsorption and diffusion of CH4/CO2 mixtures confined in mature type-II kerogen: Insights from molecular dynamics simulations, PA Bonnaud and F Oulebsir and G Galliero and R Vermorel, FUEL, 352, 129020 (2023). (DOI: 10.1016/j.fuel.2023.129020) (abstract)

Multiple elastic shock waves in cubic single crystals, Q Liu and YF Xu and SC Hu and YX Li and Y Cai and SN Luo, SHOCK WAVES, 33, 337-355 (2023). (DOI: 10.1007/s00193-023-01137-2) (abstract)

Atomic simulation of crystal orientation and workpiece composition effect on nano-scratching of SiGe alloy, CL Liu and S To and XX Sheng and RX Wang and JF Xu, DISCOVER NANO, 18, 91 (2023). (DOI: 10.1186/s11671-023-03859-9) (abstract)

Anomalous Pressure-Resilient Thermal Conductivity in Hybrid Perovskites with Strong Lattice Anharmonicity and Small Bulk Modulus, J Yang and A Jain and LW Fan and YS Ang and HY Li and WL Ong, CHEMISTRY OF MATERIALS, 35, 5185-5192 (2023). (DOI: 10.1021/acs.chemmater.3c00935) (abstract)

Computational Insight into Phase Separation of a Thiol-Ene Photopolymer with Liquid Crystals for Holography by Dissipative Particle Dynamics Simulation, W Wei and GN Chen and S Li and XP Zhou and HY Peng and XL Xie and YW Mai, MACROMOLECULES, 56, 5457-5469 (2023). (DOI: 10.1021/acs.macromol.3c00251) (abstract)

Molecular Simulation of Argon Adsorption and Diffusion in a Microporous Carbon with Poroelastic Couplings, K Potier and K Ariskina and A Obliger and JM Leyssale, LANGMUIR, 39, 9384-9395 (2023). (DOI: 10.1021/acs.langmuir.3c00865) (abstract)

Artificial Intelligence Enhanced Molecular Simulations, J Zhang and DC Chen and YJ Xia and YP Huang and XH Lin and X Han and NX Ni and ZD Wang and F Yu and LJ Yang and YI Yang and YQ Gao, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 4338-4350 (2023). (DOI: 10.1021/acs.jctc.3c00214) (abstract)

The crumpling transition of active tethered membranes, MC Gandikota and A Cacciuto, SOFT MATTER, 19, 5328-5335 (2023). (DOI: 10.1039/d3sm00403a) (abstract)

A coarse-grained molecular model of amyloid fibrils systems, SM Daghash and OMM Rivas and R Mezzenga and AD Rey, SOFT MATTER, 19, 5044-5049 (2023). (DOI: 10.1039/d3sm00408b) (abstract)

Revealing the reinforcing effect of a nanorod network on a polymer matrix through molecular dynamics simulations, X Li and B Huang and J Liu and XX Hu and ZJ Zheng, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 18757-18765 (2023). (DOI: 10.1039/d3cp01437a) (abstract)

Sn-enhanced high-temperature reliability of Cu/Nano-Ag/Cu joint via transient-liquid-phase bonding, JX Liu and WS Lv and Y Mou and Y Peng and FL Zhu and MX Chen, JOURNAL OF MATERIALS SCIENCE (2023). (DOI: 10.1007/s10853-023-08702-1) (abstract)

Strengthening in gradient TiAl alloys, P Li and Y Chen and X Liu and XH Wang and FR Chen and ZX Qi and G Zheng and HG Xiang and G Chen, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 166, 98-105 (2023). (DOI: 10.1016/j.jmst.2023.04.067) (abstract)

Recent advances and challenges of carbon nano onions (CNOs) for application in supercapacitor devices (SCDs), S Kaur and A Krishnan and S Chakraborty, JOURNAL OF ENERGY STORAGE, 71, 107928 (2023). (DOI: 10.1016/j.est.2023.107928) (abstract)

Effect of Methyl Groups on Formation of Ordered or Layered Graphitic Materials from Aromatic Molecules, A Jana and LT Kearney and AK Naskar and JC Grossman and N Ferralis, SMALL, 19 (2023). (DOI: 10.1002/smll.202302985) (abstract)

Stacking and thickness effects on cross-plane thermal conductivity of hexagonal boron nitride, SG Wang and HF Feng and ZX Guo, COMPUTATIONAL MATERIALS SCIENCE, 228, 112345 (2023). (DOI: 10.1016/j.commatsci.2023.112345) (abstract)

Objective molecular dynamics study of cross slip under high-rate deformation, G Pahlani and AR Balakrishna and RD James, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 179, 105361 (2023). (DOI: 10.1016/j.jmps.2023.105361) (abstract)

The atomic structure of imogolite nanotubes: A 50 years old issue reinvestigated by X-ray scattering experiments and molecular dynamics simulations, A D'Angelo and E Paineau and S Rouzière and É Elkaim and C Goldmann and D Toquer and S Rols and P Launois, APPLIED CLAY SCIENCE, 242, 107043 (2023). (DOI: 10.1016/j.clay.2023.107043) (abstract)

Phonon transport across GaN-diamond interface: The nontrivial role of pre-interface vacancy-phonon scattering, C Yang and J Wang and DZ Ma and ZQ Li and ZY He and LH Liu and ZW Fu and JY Yang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 214, 124433 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124433) (abstract)

Scaling of nanoscale elastic and tensile failure properties of cementitious calcium-silicate-hydrate materials at cryogenic temperatures: A molecular simulation study, XP Zhu and L Brochard and M Vandamme and ZW Jiang, CEMENT AND CONCRETE RESEARCH, 172, 107242 (2023). (DOI: 10.1016/j.cemconres.2023.107242) (abstract)

CHARMM-GUI PDB Manipulator: Various PDB Structural Modifications for Biom-olecular Modeling and Simulation, SJ Park and N Kern and T Brown and J Lee and W Im, JOURNAL OF MOLECULAR BIOLOGY, 435, 167995 (2023). (DOI: 10.1016/j.jmb.2023.167995) (abstract)

Scaling up to macroscale superlubricity of sp2-dominated structural carbon films: Graphene and carbon onion, X Yang and YF Wang and JY Zhang, APPLIED SURFACE SCIENCE, 636, 157784 (2023). (DOI: 10.1016/j.apsusc.2023.157784) (abstract)

Effects of rejuvenation modes on the microstructures and mechanical properties of metallic glasses, S Li and Y Yu and PS Branicio and ZD Sha, MATERIALS TODAY COMMUNICATIONS, 36, 106493 (2023). (DOI: 10.1016/j.mtcomm.2023.106493) (abstract)

Structural mechanisms of enhanced mechanical property in ZrCu metallic glass at low temperatures, MF Li and YH Zhou and PW Wang and B Malomo and L Yang, INTERNATIONAL JOURNAL OF PLASTICITY, 167, 103680 (2023). (DOI: 10.1016/j.ijplas.2023.103680) (abstract)

Stability of binary precipitates in Cu-Ni-Si-Cr alloys investigated through active learning, AD Carral and X Xu and S Gravelle and A YazdanYar and S Schmauder and M Fyta, MATERIALS CHEMISTRY AND PHYSICS, 306, 128053 (2023). (DOI: 10.1016/j.matchemphys.2023.128053) (abstract)

Intervening liquid-vapor interface with atomically thin nanopore-film to manipulate kinetically limited evaporation, R Fu and JH Li and Z Huang, JOURNAL OF MOLECULAR LIQUIDS, 385, 122410 (2023). (DOI: 10.1016/j.molliq.2023.122410) (abstract)

Effect of Si segregation at grain boundaries on the mechanical behaviours of ageing Al metallization layer in insulated gate bipolar transistor module, T An and XX Chen and Q Wang and J Han and F Qin and YW Dai and P Chen and YP Gong, MOLECULAR SIMULATION, 49, 1281-1292 (2023). (DOI: 10.1080/08927022.2023.2225632) (abstract)

Halide Vacancies Create No Charge Traps on Lead Halide Perovskite Surfaces but Can Generate Deep Traps in the Bulk, JY Ran and BP Wang and YF Wu and DY Liu and CM Perez and AS Vasenko and OV Prezhdo, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 6028-6036 (2023). (DOI: 10.1021/acs.jpclett.3c01231) (abstract)

Early Prediction of Ion Transport Properties in Solid Polymer Electrolytes Using Machine Learning and System Behavior-Based Descriptors of Molecular Dynamics Simulations, A Khajeh and D Schweigert and SB Torrisi and LD Hung and BD Storey and H Kwon, MACROMOLECULES, 56, 4787-4799 (2023). (DOI: 10.1021/acs.macromol.3c00416) (abstract)

Pore-Networked Gels: Permanently Porous Ionic Liquid Gels with Linked Metal-Organic Polyhedra Networks, ZM Wang and A Ozcan and GA Craig and F Haase and T Aoyama and D Poloneeva and K Horio and M Higuchi and MS Yao and CM Doherty and G Maurin and K Urayama and A Bavykina and S Horike and J Gascon and R Semino and S Furukawa, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 145, 14456-14465 (2023). (DOI: 10.1021/jacs.3c03778) (abstract)

Effect of crystal orientation on the nanoindentation deformation behavior of TiN coating based on molecular dynamics, JY Li and SQ Yang and LG Dong and JR Zhang and ZX Zheng and JH Liu, SURFACE & COATINGS TECHNOLOGY, 467, 129721 (2023). (DOI: 10.1016/j.surfcoat.2023.129721) (abstract)

Hybrid molecular dynamic Monte Carlo simulation and experimental production of a multi-component Cu-Fe-Ni-Mo-W alloy, M Dias and PA Carvalho and AP Gonçalves and E Alves and JB Correia, INTERMETALLICS, 161, 107960 (2023). (DOI: 10.1016/j.intermet.2023.107960) (abstract)

Molecular dynamics simulations study on structure and properties of CaO-MgO-B2O3-Al2O3-SiO2 glasses with different B2O3/MgO, R Yang and Y Zhang and Q Zu and SX Huang and LZ Zhang and L Deng and HD Zeng, JOURNAL OF NON-CRYSTALLINE SOLIDS, 616, 122458 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122458) (abstract)

A reactive molecular dynamics simulation of the atomic oxygen impact on poly(p-phenylene-terephthalamide), L Liu and CQ Miao and D Song and JF Shi and WX Liu, COMPUTATIONAL MATERIALS SCIENCE, 228, 112341 (2023). (DOI: 10.1016/j.commatsci.2023.112341) (abstract)

Light-driven self-assembly of spiropyran-functionalized covalent organic framework, G Das and T Prakasam and N Alkhatib and RG AbdulHalim and F Chandra and SK Sharma and B Garai and S Varghese and MA Addicoat and F Ravaux and R Pasricha and R Jagannathan and N Saleh and S Kirmizialtin and MA Olson and A Trabolsi, NATURE COMMUNICATIONS, 14, 3765 (2023). (DOI: 10.1038/s41467-023-39402-8) (abstract)

Quantifying low-energy nitrogen ion channeling in α-titanium by molecular dynamics simulations, M Lebeda and J Drahokoupil and P Vertát and P Vlcák, MATERIALS CHEMISTRY AND PHYSICS, 306, 128098 (2023). (DOI: 10.1016/j.matchemphys.2023.128098) (abstract)

Filler-induced heterogeneous nucleation of polymer crystals investigated by molecular dynamics simulations, D Wadkin-Snaith and P Mulheran and K Johnston, POLYMER, 281, 126113 (2023). (DOI: 10.1016/j.polymer.2023.126113) (abstract)

Learning molecular dynamics: predicting the dynamics of glasses by a machine learning simulator, H Liu and ZJ Huang and SS Schoenholz and ED Cubuk and MM Smedskjaer and YZ Sun and W Wang and M Bauchy, MATERIALS HORIZONS, 10, 3416-3428 (2023). (DOI: 10.1039/d3mh00028a) (abstract)

Impacts of kerogen type and thermal maturity on methane and water adsorption isotherms: A molecular simulation approach, IS de Araujo and A Jagadisan and Z Heidari, FUEL, 352, 128944 (2023). (DOI: 10.1016/j.fuel.2023.128944) (abstract)

Segregation to α2/γ interfaces in TiAl alloys: A multiscale QM/MM study, D Gehringer and L Huber and J Neugebauer and D Holec, PHYSICAL REVIEW MATERIALS, 7, 063604 (2023). (DOI: 10.1103/PhysRevMaterials.7.063604) (abstract)

Atomistic response of monocrystalline boron carbide to dynamic triaxial tension, AA Cheenady and A Awasthi and G Subhash, EUROPEAN JOURNAL OF MECHANICS A-SOLIDS, 101, 105061 (2023). (DOI: 10.1016/j.euromechsol.2023.105061) (abstract)

Repeated Microphase Separation and Heating-free Distillation-like Behavior of Miscible Binary Liquid Mixtures Using Nanoconfined Grafted Polymer Layers, SA Etha and S Das, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 5959-5966 (2023). (DOI: 10.1021/acs.jpcb.3c01353) (abstract)

Atomic Cluster Expansion for Quantum-Accurate Large-Scale Simulations of Carbon, M Qamar and M Mrovec and Y Lysogorskiy and A Bochkarev and R Drautz, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 5151-5167 (2023). (DOI: 10.1021/acs.jctc.2c01149) (abstract)

Effects of Cross-Linking Degree and Characteristic Components on Mechanical Properties of Highly Cross-Linked Phenolic Resins: A Molecular Dynamics Simulation Study, SL Liu and YS Yan and YX Xu and C Yang and YQ Fan and JB Xu, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 62, 10069-10079 (2023). (DOI: 10.1021/acs.iecr.3c00652) (abstract)

Polydots, soft nanoparticles, at membrane interfaces, S Wijesinghe and C Junghans and D Perahia and GS Grest, RSC ADVANCES, 13, 19227-19234 (2023). (DOI: 10.1039/d3ra02085a) (abstract)

Adiabatic limit collapse and local interaction effects in non-linear active microrheology molecular simulations of two-dimensional fluids, J Munguia-Valadez and A Ledesma-Durán and JA Moreno-Razo and I Santamaria- Holek, SOFT MATTER, 19, 5288-5299 (2023). (DOI: 10.1039/d3sm00358b) (abstract)

Influence of water penetration on glass fiber-epoxy resin interface under electric field: A DFT and molecular dynamics study, J Xie and ZQ Liu and HN Tian and Z Zhou and Q Xie and FC Lü and L Cheng, JOURNAL OF MOLECULAR LIQUIDS, 385, 122346 (2023). (DOI: 10.1016/j.molliq.2023.122346) (abstract)

Influence of rhenium-decorated dislocation loops on edge dislocation gliding in tungsten, TR Yang and YH Li and QY Ren and D Terentyev and HX Xie and N Gao and HB Zhou and F Gao and GH Lu, SCRIPTA MATERIALIA, 235, 115624 (2023). (DOI: 10.1016/j.scriptamat.2023.115624) (abstract)

Evaluations of atomic-resolution strain fields using molecular dynamics simulations combined with corrected smoothed particle hydrodynamics, Y Kawagoe and T Okabe, COMPUTATIONAL MATERIALS SCIENCE, 228, 112333 (2023). (DOI: 10.1016/j.commatsci.2023.112333) (abstract)

From microemulsion phase diagrams to hydrophilicity and hydration controlled adsorption: a dissipative particle dynamics modelling study of phospholipid assembly in bio oils, M Vuorte and M Sammalkorpi, SOFT MATTER, 19, 5538-5550 (2023). (DOI: 10.1039/d3sm00508a) (abstract)

Development of bromine-related potentials for molecular dynamics simulations of the oxyhalide photo-thermo-refractive glass, YJ Zhang and JP Yan and ZY Zhu and FM Wang and L Deng and DB He and JC Du and LL Hu, CERAMICS INTERNATIONAL, 49, 26794-26802 (2023). (DOI: 10.1016/j.ceramint.2023.05.216) (abstract)

Surface morphology of polycrystalline cerium-lanthanum alloy in nanometric cutting, J Ren and M Lai and FZ Fang, JOURNAL OF MANUFACTURING PROCESSES, 101, 714-720 (2023). (DOI: 10.1016/j.jmapro.2023.05.111) (abstract)

Xenon ion implantation induced defects and amorphization in 4H-SiC: Insights from MD simulation and Raman spectroscopy characterization, YX Fan and ZW Xu and CJ Yang and Z Yang and K Zhang and SX Zheng, CERAMICS INTERNATIONAL, 49, 26654-26664 (2023). (DOI: 10.1016/j.ceramint.2023.05.200) (abstract)

Understanding of the effect of wear particles removal from the surface on grinding silicon carbide by molecular dynamics simulations, YH Huang and YQ Zhou and JM Li and FL Zhu, DIAMOND AND RELATED MATERIALS, 137, 110150 (2023). (DOI: 10.1016/j.diamond.2023.110150) (abstract)

Unrevealing grain boundary mobility in the precipitate hardening high entropy alloys, YK Wang and FS Tan and J Li and B Liu and QH Fang, JOURNAL OF ALLOYS AND COMPOUNDS, 960, 170952 (2023). (DOI: 10.1016/j.jallcom.2023.170952) (abstract)

Kinetic and thermodynamic property study of electrostatic-assisted porous liquids, nanofluids and nanoparticle organic hybrid materials by molecular dynamics simulation, LS Sheng and Y Wang and ZQ Chen, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 674, 131898 (2023). (DOI: 10.1016/j.colsurfa.2023.131898) (abstract)

Analyzing the strong influence of the cationic environment on the charge carrier's jumping in a superionic conductor, EIV Tulandy and AG Muriel and MA Frechero, MATERIALS TODAY COMMUNICATIONS, 36, 106501 (2023). (DOI: 10.1016/j.mtcomm.2023.106501) (abstract)

The limit of macroscopic homogeneous ice nucleation at the nanoscale, JA Hayton and MB Davies and TF Whale and A Michaelides and SJ Cox, FARADAY DISCUSSIONS (2023). (DOI: 10.1039/d3fd00099k) (abstract)

Toward Directional Motion on Graphene by Uniaxial Strain, SM Mofidi and HN Pishkenari and CJ Edelmaier, IRANIAN JOURNAL OF SCIENCE AND TECHNOLOGY-TRANSACTIONS OF MECHANICAL ENGINEERING (2023). (DOI: 10.1007/s40997-023-00676-4) (abstract)

Surface Effect on Phase Transformation of Single Crystal NiTi Shape Memory Alloys Studied by Molecular Dynamics Simulation, BF Liu and YY Wang and JC Li and WP Wu, ADVANCED ENGINEERING MATERIALS, 25 (2023). (DOI: 10.1002/adem.202300358) (abstract)

Microscopic Origin of Electrochemical Capacitance in Metal-Organic Frameworks, SJ Shin and JW Gittins and MJ Golomb and AC Forse and A Walsh, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 145, 14529-14538 (2023). (DOI: 10.1021/jacs.3c04625) (abstract)

Anisotropic and Finite Effects on Intermolecular Vibration and Relaxation Dynamics: Low-Frequency Raman Spectroscopy of Water Film and Droplet on Graphene by Molecular Dynamics Simulations, T Inagaki and M Hatanaka and S Saito, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 5869-5880 (2023). (DOI: 10.1021/acs.jpcb.3c02109) (abstract)

Updates to the DScribe library: New descriptors and derivatives, J Laakso and L Himanen and H Homm and EV Morooka and MOJ Jäger and M Todorovic and P Rinke, JOURNAL OF CHEMICAL PHYSICS, 158, 234802 (2023). (DOI: 10.1063/5.0151031) (abstract)

Segregation of fluids with polymer additives at domain interfaces: a dissipative particle dynamics study, D Gogoi and A Chauhan and S Puri and A Singh, SOFT MATTER, 19, 6433-6445 (2023). (DOI: 10.1039/d3sm00504f) (abstract)

Molecular perspectives of interfacial properties of the hydrogen plus water mixture in contact with silica or kerogen, YF Yang and AKN Nair and WW Zhu and SX Sang and SY Sun, JOURNAL OF MOLECULAR LIQUIDS, 385, 122337 (2023). (DOI: 10.1016/j.molliq.2023.122337) (abstract)

Dynamic tensile fracture of iron: Molecular dynamics simulations and micromechanical model based on dislocation plasticity, VV Pogorelko and AE Mayer, INTERNATIONAL JOURNAL OF PLASTICITY, 167, 103678 (2023). (DOI: 10.1016/j.ijplas.2023.103678) (abstract)

Molecular dynamics simulations of interface structure and deformation mechanisms in metal/ceramic composites under tension, AQ Pan and WY Wang and JP Xie and H Zhang and SM Hao, MECHANICS OF MATERIALS, 184, 104688 (2023). (DOI: 10.1016/j.mechmat.2023.104688) (abstract)

The spectrum of interstitial solute energies in polycrystals, M Wagih and CA Schuh, SCRIPTA MATERIALIA, 235, 115631 (2023). (DOI: 10.1016/j.scriptamat.2023.115631) (abstract)

Enhanced nanocrystalline stability of BCC iron via copper segregation, FY Wang and LS Dong and HH Wu and PH Bai and SZ Wang and GL Wu and JH Gao and JM Zhu and XY Zhou and XP Mao, PROGRESS IN NATURAL SCIENCE- MATERIALS INTERNATIONAL, 33, 185-192 (2023). (DOI: 10.1016/j.pnsc.2023.05.001) (abstract)

Ultra-Tough Waterborne Polyurethane-Based Graft-Copolymerized Piezoresistive Composite Designed for Rehabilitation Training Monitoring Pressure Sensors, X Yu and H Yang and ZH Ye and KF Chen and T Yuan and YB Dong and R Xiao and ZR Wang, SMALL, 19 (2023). (DOI: 10.1002/smll.202303095) (abstract)

High-Throughput Screening and Prediction of High Modulus of Resilience Polymers Using Explainable Machine Learning, TL Yue and JL He and L Tao and Y Li, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 4641-4653 (2023). (DOI: 10.1021/acs.jctc.3c00131) (abstract)

Computational Discovery of Stable Metal-Organic Frameworks for Methane- to-Methanol Catalysis, H Adamji and A Nandy and I Kevlishvili and Y Román-Leshkov and HJ Kulik, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 145, 14365-14378 (2023). (DOI: 10.1021/jacs.3c03351) (abstract)

Deformation Coupled Moire Mapping of Superlubricity in Graphene, HZ Bai and GJ Zou and HW Bao and SZ Li and F Ma and HJ Gao, ACS NANO, 17, 12594-12602 (2023). (DOI: 10.1021/acsnano.3c02915) (abstract)

Molecular dynamics simulation of the mechanical and thermal properties of phagraphene nanosheets and nanotubes: a review, A Sharma and S Sharma and S Ajori, JOURNAL OF MATERIALS SCIENCE, 58, 10222-10260 (2023). (DOI: 10.1007/s10853-023-08672-4) (abstract)

Influence of surface burnishing process with single strain path and reciprocating strain path on copper wear behavior, ZY Zhou and QY Zheng and Y Li and ZG Jiang and ZP Yuan and JY Yan and ZY Piao, WEAR, 530, 205022 (2023). (DOI: 10.1016/j.wear.2023.205022) (abstract)

Competitive and synergistic mechanisms of adsorption-hydration during methane storage in the wet ZIF-8 fixed bed, Z Li and N Li and JY Kan and B Liu and GJ Chen, FUEL, 351, 129055 (2023). (DOI: 10.1016/j.fuel.2023.129055) (abstract)

Entropic contribution of ACE2 glycans to RBD binding, ML Mugnai and S Shin and D Thirumalai, BIOPHYSICAL JOURNAL, 122, 2506-2517 (2023). (DOI: 10.1016/j.bpj.2023.05.003) (abstract)

Tuning of lattice thermal conductivity of amorphous Fe0.85Zr0.15 by nanostructured voids, pressure and temperature, E Gürbüz and B Sanyal, JOURNAL OF NON-CRYSTALLINE SOLIDS, 616, 122430 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122430) (abstract)

A ReaxFF-based molecular dynamics study of the destruction of PFAS due to ultrasound*, BB de Souza and SA Hewage and JA Kewalramani and AC van Duin and JN Meegoda, ENVIRONMENTAL POLLUTION, 333, 122026 (2023). (DOI: 10.1016/j.envpol.2023.122026) (abstract)

Laser induced diamond/graphite structure for all-carbon deep- ultraviolet photodetector, F Li and H Bao and Y Li and F Ma and H Wang, APPLIED SURFACE SCIENCE, 636, 157818 (2023). (DOI: 10.1016/j.apsusc.2023.157818) (abstract)

High-entropy alloy nanocrystals with low-angle grain boundary for superb plastic deformability and recoverability, ZP Zhang and QS Huang and HF Zhou, INTERNATIONAL JOURNAL OF PLASTICITY, 167, 103679 (2023). (DOI: 10.1016/j.ijplas.2023.103679) (abstract)

The Fe addition as an effective treatment for improving the radiation resistance of fcc NixFe1-x single-crystal alloys, E Wyszkowska and C Mieszczynski and L Kurpaska and A Azarov and W Chrominski and Józwik and A Esfandiarpour and A Kosinska and D Kalita and R Diduszko and J Jagielski and ST Nori and M Alava, JOURNAL OF NUCLEAR MATERIALS, 584, 154565 (2023). (DOI: 10.1016/j.jnucmat.2023.154565) (abstract)

Mechanical and thermal properties of phosphorene under shear deformation, T Li and XY Bi and JW Kong, ACTA PHYSICA SINICA, 72, 126201 (2023). (DOI: 10.7498/aps.72.20230084) (abstract)

Phonon interference effects in graphene nanomesh, KB Shen and YG Liu and X Li and HX Li, ACTA PHYSICA SINICA, 72, 123102 (2023). (DOI: 10.7498/aps.72.20230361) (abstract)

Atomistic Understanding of the Competition between Dislocation and Twinning in Silver under Nanoindentation, YT Lin and SC Hsiao and IL Chang and JC Kuo, ADVANCED ENGINEERING MATERIALS, 25 (2023). (DOI: 10.1002/adem.202300320) (abstract)

3D-Printed Inherently Porous Structures with Tetrahedral Lattice Architecture: Experimental and Computational Study of Their Mechanical Behavior, MA Kuzina and CM Kurpiers and YY Tsai and R Schwaiger and SW Chang and P Levkin, MACROMOLECULAR MATERIALS AND ENGINEERING, 308 (2023). (DOI: 10.1002/mame.202300041) (abstract)

Complexation between Dendritic Polyelectrolytes and Amphiphilic Surfactants: The Impact of Surfactant Concentration and Hydrophobicity, JS Klos and J Paturej, MACROMOLECULES, 56, 5022-5032 (2023). (DOI: 10.1021/acs.macromol.3c00223) (abstract)

Modeling of polymer-enzyme conjugates formation: Thermodynamic perturbation theory and computer simulations, H Butovych and YV Kalyuzhnyi and T Patsahan and J Ilnytskyi, JOURNAL OF MOLECULAR LIQUIDS, 385, 122321 (2023). (DOI: 10.1016/j.molliq.2023.122321) (abstract)

Machine learning of twin/matrix interfaces from local stress field, JF Troncoso and Y Hu and NM della Ventura and A Sharma and X Maeder and V Turlo, COMPUTATIONAL MATERIALS SCIENCE, 228, 112322 (2023). (DOI: 10.1016/j.commatsci.2023.112322) (abstract)

Atomistic determination of Peierls barriers of dislocation glide in nickel, YP Si and Y Zhang and DK Chen and JL Wormald and BS Anglin and DL McDowell and T Zhu, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 178, 105359 (2023). (DOI: 10.1016/j.jmps.2023.105359) (abstract)

Do dislocations always decrease thermal conductivity?, G Mora-Barzaga and EN Miranda and EM Bringa, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 193, 10874 (2023). (DOI: 10.1016/j.ijthermalsci.2023.108474) (abstract)

Effects of size on water vapour absorption and regeneration in lithium chloride nanocrystals, A Prakash and NK Katiyar and MY Suarez-Villagran and JH JR Miller and LD Machado and CS Tiwary and K Biswas and K Chattopadhyay, MATERIALS TODAY COMMUNICATIONS, 36, 106388 (2023). (DOI: 10.1016/j.mtcomm.2023.106388) (abstract)

Molecular dynamic study of oxygen ion diffusion and grain boundary in SrSc0.1Co0.9O3-8 perovskite solid oxide membrane, H Nagashima and R Falkenstein-Smith and J Ahn and T Tokumasu, SOLID STATE IONICS, 399, 116291 (2023). (DOI: 10.1016/j.ssi.2023.116291) (abstract)

Kinetics of substitutional Xe and self-interstitial Mo in γ U-10Mo: a molecular dynamic study, A Ullah and QY Wang and YS Song, RADIATION EFFECTS AND DEFECTS IN SOLIDS, 178, 1147-1158 (2023). (DOI: 10.1080/10420150.2023.2223707) (abstract)

Machine learning molecular dynamics simulation identifying weakly negative effect of polyanion rotation on Li-ion migration, ZM Xu and HY Duan and Z Dou and MB Zheng and YX Lin and YH Xia and HT Zhao and YY Xia, NPJ COMPUTATIONAL MATERIALS, 9, 105 (2023). (DOI: 10.1038/s41524-023-01049-w) (abstract)

Understanding the desalination mechanism of a two-dimensional graphene- like membrane using data-driven design, K Meng and XY Zhao and YT Niu and S Ming and JJ Xu and HY Hou and XH Yu and J Rong, DIAMOND AND RELATED MATERIALS, 137, 110085 (2023). (DOI: 10.1016/j.diamond.2023.110085) (abstract)

Molecular dynamics simulation of argon pool boiling: A comparative study of employing nanoparticles and creating tree-root type nanostructures, H Hajebzadeh and E Abedini and P Adibi and M Hosseini, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 146, 106890 (2023). (DOI: 10.1016/j.icheatmasstransfer.2023.106890) (abstract)

Improving the adsorption strength of amine-based organic additives for reducing wear, PA Bonnaud and H Moritani and T Kinjo and N Sato and M Tohyama, TRIBOLOGY INTERNATIONAL, 187, 108675 (2023). (DOI: 10.1016/j.triboint.2023.108675) (abstract)

Peri-Net-Pro: the neural processes with quantified uncertainty for crack patterns, M Kim and G Lin, APPLIED MATHEMATICS AND MECHANICS- ENGLISH EDITION, 44, 1085-1100 (2023). (DOI: 10.1007/s10483-023-2991-9) (abstract)

Self-Assembly and the Properties of Micro-Mesoporous Carbon, C Ugwumadu and R Thapa and K Nepal and A Gautam and Y Al-Majali and J Trembly and DA Drabold, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2023). (DOI: 10.1021/acs.jctc.3c00394) (abstract)

Mechanical, Electronic, and Optical Properties of 8-16-4 Graphyne: A 2D Carbon Allotrope with Dirac Cones, RM Tromer and ML Pereira and KAL Lima and AF Fonseca and LR da Silva and DS Galvao and LA Ribeiro, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 12226-12234 (2023). (DOI: 10.1021/acs.jpcc.3c01788) (abstract)

Molecular-Dynamic Study of the Interfacial Zone of Dissimilar Metals Under Compression and Shear, AI Dmitriev and AY Nikonov, RUSSIAN PHYSICS JOURNAL, 66, 191-198 (2023). (DOI: 10.1007/s11182-023-02926-z) (abstract)

Simulation study of shape memory polymer networks formed by free radical polymerization, CD Wick and AJ Peters and GQ Li, POLYMER, 281, 126114 (2023). (DOI: 10.1016/j.polymer.2023.126114) (abstract)

Prediction of sub-pyramid texturing as the next step towards high efficiency silicon heterojunction solar cells, FH Chu and XL Qu and YC He and WL Li and XQ Chen and ZL Zheng and M Yang and XN Ru and FG Peng and MH Qu and K Zheng and XX Xu and H Yan and YZ Zhang, NATURE COMMUNICATIONS, 14 (2023). (DOI: 10.1038/s41467-023-39342-3) (abstract)

Simulated nanoindentation into single-phase fcc FexNi1-x alloys predicts maximum hardness for equiatomic stoichiometry, I Alabd Alhafez and OR Deluigi and D Tramontina and CJ Ruestes and EM Bringa and HM Urbassek, SCIENTIFIC REPORTS, 13, 9806 (2023). (DOI: 10.1038/s41598-023-36899-3) (abstract)

Searching for iron nanoparticles with a general-purpose Gaussian approximation potential, R Jana and MA Caro, PHYSICAL REVIEW B, 107, 245421 (2023). (DOI: 10.1103/PhysRevB.107.245421) (abstract)

Low hydrogen solubility in clay interlayers limits gas loss in hydrogen geological storage, TA Ho and CF Jove-Colon and YF Wang, SUSTAINABLE ENERGY & FUELS, 7 (2023). (DOI: 10.1039/d3se00363a) (abstract)

Microtubule-binding-induced allostery triggers LIS1 dissociation from dynein prior to cargo transport, WD Ton and Y Wang and PX Chai and C Beauchamp-Perez and NT Flint and LG Lammers and H Xiong and K Zhang and SM Markus, NATURE STRUCTURAL & MOLECULAR BIOLOGY, 30, 1365-+ (2023). (DOI: 10.1038/s41594-023-01010-x) (abstract)

A combined SPH-DEM approach for extremely deformed granular packings: validation and compression tests, FJ Castro and S Radl, COMPUTATIONAL PARTICLE MECHANICS (2023). (DOI: 10.1007/s40571-023-00616-8) (abstract)

Uncertainty quantification for granular materials with a stochastic discrete element method, DY Liu and MZ Lyu, COMPUTERS AND GEOTECHNICS, 161, 105560 (2023). (DOI: 10.1016/j.compgeo.2023.105560) (abstract)

Microscopic molecular and experimental insights into multi-stage inhibition mechanisms of alkylated hydrate inhibitor, B Liao and JT Wang and MC Li and KH Lv and Q Wang and J Li and XB Huang and R Wang and XD Lv and ZX Chen and JS Sun, ENERGY, 279, 128045 (2023). (DOI: 10.1016/j.energy.2023.128045) (abstract)

Porosity effect on the thermal and mechanical properties of U-50Zr alloy: A molecular dynamics study, MK Cai and TL Cong and HK Tian and HY Gu, JOURNAL OF NUCLEAR MATERIALS, 584, 154578 (2023). (DOI: 10.1016/j.jnucmat.2023.154578) (abstract)

Dynamic growth mechanism of tin whisker driven by compressive stress under thermal-mechanic-electric-diffusion coupling, L Zhang and JF Li and DJ Xiong and MR Xu and LM Yin and HH Zhang and ZX Yao, VACUUM, 215, 112299 (2023). (DOI: 10.1016/j.vacuum.2023.112299) (abstract)

Effect of water on mechano-chemical reactions of perfluoropolyether lubricant films in heat-assisted magnetic recording: A reactive molecular dynamics study, XY Chen and K Inayoshi and HD Zhang and N Koga and K Fukuzawa and S Itoh and N Azuma, TRIBOLOGY INTERNATIONAL, 187, 108674 (2023). (DOI: 10.1016/j.triboint.2023.108674) (abstract)

A coherent atomic configuration model of Ni4Ti3 and its application to atomic-level characterization of precipitation induced strain fields in NiTi alloy, S Liu and CB Ke and S Cao and X Ma and QS Wang and XP Zhang, MATERIALS LETTERS, 349, 134756 (2023). (DOI: 10.1016/j.matlet.2023.134756) (abstract)

Encapsulation of catechin derivatives in single-walled carbon nanotubes, M Meran and H Emisoglu-Kulahli, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1226, 114206 (2023). (DOI: 10.1016/j.comptc.2023.114206) (abstract)

Insights into the interfacial thermal transport properties of in-plane graphene/h-BN heterostructure with grain boundary, F Liu and Y Zhu and RY Wu and R Zou and SB Zhou and HM Ning and N Hu and C Yan, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 214, 124390 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124390) (abstract)

Modeling of dislocation properties in Fe40Cr25Ni35 and Fe50Cr20Ni30 systems, TP Kaloni and A Prudil and DE Spearot and E Torres, NUCLEAR ENGINEERING AND DESIGN, 411, 112422 (2023). (DOI: 10.1016/j.nucengdes.2023.112422) (abstract)

Poly(A)-binding protein is an ataxin-2 chaperone that regulates biomolecular condensates, S Boeynaems and Y Dorone and YR Zhuang and V Shabardina and GZ Huang and A Marian and G Kim and A Sanyal and NE Sen and D Griffith and R Docampo and K Lasker and I Ruiz-Trillo and G Auburger and AS Holehouse and E Kabashi and Y Lin and AD Gitler, MOLECULAR CELL, 83, 2020-+ (2023). (DOI: 10.1016/j.molcel.2023.05.025) (abstract)

Mechanism of phase transition from OLCs with different structures to nPCD at high temperature and high pressure, LF Dai and YG Li and Q Zou and WQ Luo and HB Ren and XH Ye and YA Luo and WT Fu, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 25, 1322-1333 (2023). (DOI: 10.1016/j.jmrt.2023.05.277) (abstract)

Development and Application of a ReaxFF Reactive Force Field for Ni- Doped MoS2, K Mohammadtabar and E Guerrero and SR Garcia and YK Shin and ACT van Duin and DA Strubbe and A Martini, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 12171-12183 (2023). (DOI: 10.1021/acs.jpcc.3c00668) (abstract)

Water-Accelerated Transport: Vapor-Phase Nerve Agent Simulant Delivery within a Catalytic Zirconium Metal-Organic Framework as a Function of Relative Humidity, R Wang and KH Shi and J Liu and RQ Snurr and JT Hupp, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 145, 13979-13988 (2023). (DOI: 10.1021/jacs.3c03708) (abstract)

Molecular Latent Space Simulators for Distributed and Multimolecular Trajectories, MS Jones and ZA McDargh and RP Wiewiora and JA Izaguirre and HF Xu and AL Ferguson, JOURNAL OF PHYSICAL CHEMISTRY A, 127, 5470-5490 (2023). (DOI: 10.1021/acs.jpca.3c01362) (abstract)

Ion transport in two-dimensional flexible nanoporous membranes, Y Noh and NR Aluru, NANOSCALE, 15, 11090-11098 (2023). (DOI: 10.1039/d3nr00875d) (abstract)

The largest fullerene, M Gatchell and H Zettergren and K Hansen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 16790-16795 (2023). (DOI: 10.1039/d3cp01716h) (abstract)

Intrinsic auxeticity and mechanical anisotropy of Si9C15 siligraphene, JL Zhou and J Li and J Zhang, NANOSCALE, 15, 11714-11726 (2023). (DOI: 10.1039/d3nr00026e) (abstract)

Getting over the hump with KAMEL-LOBE: Kernel-averaging method to eliminate length-of-bin effects in radial distribution functions, SA Ghaffarizadeh and GJ Wang, JOURNAL OF CHEMICAL PHYSICS, 158, 224112 (2023). (DOI: 10.1063/5.0138068) (abstract)

Montmorillonite swelling properties with various surfactants based on molecular simulation, Y Liu and GS Cao and QC Cheng and YJ Bai and N Zhang and SB Zhai, JOURNAL OF DISPERSION SCIENCE AND TECHNOLOGY (2023). (DOI: 10.1080/01932691.2023.2225587) (abstract)

Shock compression of reactive Al/Ni multilayers-Phase transformations and mechanical properties, F Schwarz and R Spolenak, JOURNAL OF APPLIED PHYSICS, 133, 225105 (2023). (DOI: 10.1063/5.0147880) (abstract)

Equilibrium versus non-equilibrium stacking fault widths in NiCoCr, C Baruffi and M Ghazisaeidi and D Rodney and WA Curtin, SCRIPTA MATERIALIA, 235, 115536 (2023). (DOI: 10.1016/j.scriptamat.2023.115536) (abstract)

Tuning topology towards stronger and tougher polymers inspired by semi- crystalline cellulose nanofibrils, XZ Zhang and SZ Zhu, EXTREME MECHANICS LETTERS, 62, 102035 (2023). (DOI: 10.1016/j.eml.2023.102035) (abstract)

Temperature-dependent microwave dielectric permittivity of gallium oxide: A deep potential molecular dynamics study, ZQ Li and XL Duan and LH Liu and JY Yang, JOURNAL OF APPLIED PHYSICS, 133, 224103 (2023). (DOI: 10.1063/5.0149447) (abstract)

Liquid metal for high-entropy alloy nanoparticles synthesis, GH Cao and JJ Liang and ZL Guo and KA Yang and G Wang and HL Wang and XH Wan and ZY Li and YJ Bai and YL Zhang and JL Liu and YP Feng and ZY Zheng and C Lu and GZ He and ZY Xiong and Z Liu and SL Chen and YZ Guo and MQ Zeng and JH Lin and L Fu, NATURE, 619, 73-+ (2023). (DOI: 10.1038/s41586-023-06082-9) (abstract)

Water dynamics and sum-frequency generation spectra at electrode/aqueous electrolyte interfaces, JF Olivieri and JT Hynes and D Laage, FARADAY DISCUSSIONS (2023). (DOI: 10.1039/d3fd00103b) (abstract)

Formation of nanoribbons by carbon atoms confined in a single-walled carbon nanotube-A molecular dynamics study, S Eskandari and J Koltai and I László and M Vaezi and J Kürti, JOURNAL OF CHEMICAL PHYSICS, 158, 224304 (2023). (DOI: 10.1063/5.0151276) (abstract)

Interplay of multiple clusters and initial interface positioning for forward flux sampling simulations of crystal nucleation, KE Blow and GA Tribello and GC Sosso and D Quigley, JOURNAL OF CHEMICAL PHYSICS, 158, 224102 (2023). (DOI: 10.1063/5.0152343) (abstract)

Coarse-grained modeling of polymers with end-on and side-on liquid crystal moieties: Effect of architecture, D Becerra and PR Jois and LM Hall, JOURNAL OF CHEMICAL PHYSICS, 158, 224901 (2023). (DOI: 10.1063/5.0152817) (abstract)

Machine learning predictions of diffusion in bulk and confined ionic liquids using simple descriptors, NS Bobbitt and JP Allers and JA Harvey and D Poe and JD Wemhoner and J Keth and JA Greathouse, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 8, 1257-1274 (2023). (DOI: 10.1039/d3me00033h) (abstract)

Predicting the Effect of Hardener Composition on the Mechanical and Fracture Properties of Epoxy Resins Using Molecular Modeling, S Pal and K Dansuk and A Giuntoli and TW Sirk and S Keten, MACROMOLECULES, 56, 4447-4456 (2023). (DOI: 10.1021/acs.macromol.2c02577) (abstract)

OFraMP: a fragment-based tool to facilitate the parametrization of large molecules, M Stroet and B Caron and MS Engler and J van der Woning and A Kauffmann and M van Dijk and M El-Kebir and KM Visscher and J Holownia and C Macfarlane and BJ Bennion and S Gelpi-Dominguez and FC Lightstone and T van der Storm and DP Geerke and AE Mark and GW Klau, JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 37, 357-371 (2023). (DOI: 10.1007/s10822-023-00511-7) (abstract)

The role of aromatic residues in controlling the supramolecular chirality of short amphiphilic peptides, H Qi and K Qi and J Li and CY He and MR Liao and XZ Hu and YR Zhao and YB Ke and CQ Zhang and J Zhang and JQ Wang and JR Lu and H Xu, NANO RESEARCH, 16, 12230-12237 (2023). (DOI: 10.1007/s12274-023-5783-y) (abstract)

Influence of hierarchical structure on deformation characteristics and mechanical response of nanotwinned copper, XY Ding and Y Yang and TH Cui and XY Zhang and ZL Yang, MOLECULAR SIMULATION, 49, 1157-1164 (2023). (DOI: 10.1080/08927022.2023.2222183) (abstract)

Equation of state for He bubbles in W and model of He bubble growth and bursting near W{100} surfaces derived from molecular dynamics simulations, W Setyawan and D Dasgupta and S Blondel and G Nandipati and KD Hammond and D Maroudas and BD Wirth, SCIENTIFIC REPORTS, 13, 9601 (2023). (DOI: 10.1038/s41598-023-35803-3) (abstract)

Experimental and molecular dynamics simulation study of toluene absorption by nanofluids, Q Yi and MM Meng and CA Zhao and CB Lv and GH Wan and LY Sun, SEPARATION AND PURIFICATION TECHNOLOGY, 322, 124262 (2023). (DOI: 10.1016/j.seppur.2023.124262) (abstract)

Response of mechanical properties and subsurface damage in β-SiC to temperature and crystal plane during nanoindentation simulation, JJ Chen and H Wu and SH Bai and JL Huang, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 165, 107651 (2023). (DOI: 10.1016/j.mssp.2023.107651) (abstract)

Microstructure evolution of iron precipitates in (Fe, He)-irradiated 6H-SiC: A combined TEM and multiscale modeling, N Daghbouj and AT AlMotasem and J Vesely and B Li and HS Sen and M Karlik and J Lorincik and F Ge and L Zhang and V Krsjak and O Laguta and M Callisti and T Polcar, JOURNAL OF NUCLEAR MATERIALS, 584, 154543 (2023). (DOI: 10.1016/j.jnucmat.2023.154543) (abstract)

Atomistic study of the properties and behavior under uniaxial tensile stress of some representative UO2 grain boundaries, ZA Manorosoa and A Chrysochoos and A Jelea and Y Monerie and F Perales, COMPUTATIONAL MATERIALS SCIENCE, 228, 112314 (2023). (DOI: 10.1016/j.commatsci.2023.112314) (abstract)

Atomic oxygen degradation of a fluorine-containing colorless polyimide, YF Zhang and B Liao, POLYMER DEGRADATION AND STABILITY, 215, 110443 (2023). (DOI: 10.1016/j.polymdegradstab.2023.110443) (abstract)

Stress corrosion phenomenon of BeO at room temperature and its mechanism: Experimental and molecular dynamics study, MD Hou and XW Zhou and B Liu, MATERIALS TODAY COMMUNICATIONS, 35, 106385 (2023). (DOI: 10.1016/j.mtcomm.2023.106385) (abstract)

Investigation of different nanoparticles properties on the thermal conductivity and viscosity of nanofluids by molecular dynamics simulation, RH Zhang and S Qing and XH Zhang and ZM Luo and YQ Liu, NANOTECHNOLOGY REVIEWS, 12, 20220562 (2023). (DOI: 10.1515/ntrev-2022-0562) (abstract)

Nonlinear Mechanical Properties of Polymorphic CsPbI3 Perovskite from Reactive Molecular Dynamics Simulations, CX Cui and JW Jiang, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 11760-11766 (2023). (DOI: 10.1021/acs.jpcc.3c02939) (abstract)

A Reactive Force Field for Molecular Dynamics Simulations of Glucose in Aqueous Solution, HQ Cui and R Lai and SW Yuan and CY Liao and AH Wang and GH Li, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 4286-4298 (2023). (DOI: 10.1021/acs.jctc.3c00013) (abstract)

Tribochemistry of Diamond-like Carbon: Interplay between Hydrogen Content in the Film and Oxidative Gas in the Environment, S Jang and M Rabbani and AL Ogrinc and MT Wetherington and A Martini and SH Kim, ACS APPLIED MATERIALS & INTERFACES, 15, 37997-38007 (2023). (DOI: 10.1021/acsami.3c05316) (abstract)

Transient water wires mediate selective proton transport in designed channel proteins, HT Kratochvil and LC Watkins and M Mravic and JL Thomaston and JM Nicoludis and NH Somberg and LJ Liu and M Hong and GA Voth and WF DeGrado, NATURE CHEMISTRY, 15, 1012-+ (2023). (DOI: 10.1038/s41557-023-01210-4) (abstract)

Mesoscale Simulation of Polymer Pyrolysis by Coarse-Grained Molecular Dynamics: A Parametric Study, VP Nguyen and I Jeon and SH Yang and ST Choi, ACS APPLIED MATERIALS & INTERFACES, 15, 30742-30755 (2023). (DOI: 10.1021/acsami.3c04192) (abstract)

Homogeneous and mechanically stable solid-electrolyte interphase enabled by trioxane-modulated electrolytes for lithium metal batteries, QK Zhang and XQ Zhang and J Wan and N Yao and TL Song and J Xie and LP Hou and MY Zhou and X Chen and BQ Li and R Wen and HJ Peng and Q Zhang and JQ Huang, NATURE ENERGY, 8, 725-735 (2023). (DOI: 10.1038/s41560-023-01275-y) (abstract)

Rapid Prediction of a Liquid Structure from a Single Molecular Configuration Using Deep Learning, CH Li and B Gilbert and S Farrell and P Zarzycki, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 63, 3742-3750 (2023). (DOI: 10.1021/acs.jcim.3c00472) (abstract)

Molecular simulation of adsorption and diffusion behavior of CO2 in pyrophyllite, CQ Li and SQ Liu and HQ Tian and JX Liang and YB Li, FUEL, 351, 128917 (2023). (DOI: 10.1016/j.fuel.2023.128917) (abstract)

Exploring pressure-dependent inelastic deformation and failure in bonded granular composites: An energetic materials perspective, JT Clemmer and KN Long and JA Brown, MECHANICS OF MATERIALS, 184, 104693 (2023). (DOI: 10.1016/j.mechmat.2023.104693) (abstract)

Atomistic simulations of nano-fiber-confined metal plasticity, WQ Wu and BQ Wei and A Misra and J Wang, SCRIPTA MATERIALIA, 235, 115619 (2023). (DOI: 10.1016/j.scriptamat.2023.115619) (abstract)

Anisotropy and grain size dependence of the effects of hydrogen on the shock-induced spallation in iron, LX Feng and XQ Zhang and WH Li and MZ Xiang and XH Yao, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 256, 108536 (2023). (DOI: 10.1016/j.ijmecsci.2023.108536) (abstract)

Molecular dynamics simulation of the transformation of Fe-Co alloy by machine learning force field based on atomic cluster expansion, YL Li and F Xu and L Hou and LC Sun and HJ Su and X Li and W Ren, CHEMICAL PHYSICS LETTERS, 826, 140646 (2023). (DOI: 10.1016/j.cplett.2023.140646) (abstract)

The structure evolution of halloysite nanotubes during the acid leaching process: A molecular dynamics study, YC Hua and TS Guo and FJ Li and LJ Fu and HM Yang, APPLIED CLAY SCIENCE, 242, 107021 (2023). (DOI: 10.1016/j.clay.2023.107021) (abstract)

Effects of microstructure and vibration parameters on mechanical properties of nanoimprinted FeNiCrCoCu high-entropy alloys, V Pham and TN Vu and TH Fang and DB Luu and V Hoang and NH Tran and MS Tran and QB Tao, PHYSICA B-CONDENSED MATTER, 665, 415028 (2023). (DOI: 10.1016/j.physb.2023.415028) (abstract)

Designing (TiZrHf)100-xCux high entropy alloys with abnormal as-cast divorced eutectoid microstructure and balanced mechanical properties, D Gu and ZL Ma and XY Li and ZD Shen and SK Guo and HZ Zhang and XW Cheng and HN Cai, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 879, 145217 (2023). (DOI: 10.1016/j.msea.2023.145217) (abstract)

Solvation Structure of Conjugated Organosulfur Polymers for Lithium- Sulfur Battery Cathodes, D Gayen and Y Schutze and S Groh and J Dzubiella, ACS APPLIED POLYMER MATERIALS, 5, 4799-4810 (2023). (DOI: 10.1021/acsapm.3c00379) (abstract)

Structural impact of niobium oxide on lithium silicate glasses: Results from advanced interaction-selective solid-state nuclear magnetic resonance and Raman spectroscopy, H Bradtmüller and QJ Zheng and A Gaddam and H Eckert and ED Zanotto, ACTA MATERIALIA, 255, 119061 (2023). (DOI: 10.1016/j.actamat.2023.119061) (abstract)

Improvement of desalination performance by adjusting the arrangement of lamellar MXene membrane, T Si and XY Ma and TR Wang and ST Chu and J Fan, SEPARATION AND PURIFICATION TECHNOLOGY, 322, 124265 (2023). (DOI: 10.1016/j.seppur.2023.124265) (abstract)

Twin Proliferation and Prolongation under Kinetic Control: Pd-Au Janus Icosahedra versus Pd@Au Core-Shell Starfishes, XY Qiu and V Pawlik and S Zhou and J Tao and YA Xia, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 145, 13400-13410 (2023). (DOI: 10.1021/jacs.3c03682) (abstract)

Accelerating Non-Empirical Structure Determination of Ziegler-Natta Catalysts with a High-Dimensional Neural Network Potential, H Chikuma and G Takasao and T Wada and P Chammingkwan and J Behler and T Taniike, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 11683-11691 (2023). (DOI: 10.1021/acs.jpcc.3c01511) (abstract)

Defect Engineering of Graphene for Dynamic Reliability, B Kumral and PG Demingos and T Cui and P Serles and N Barri and CV Singh and T Filleter, SMALL, 19 (2023). (DOI: 10.1002/smll.202302145) (abstract)

Combined analytical and molecular dynamics model of electrocaloric effect in poly(VDF-co-TrFE) copolymer, VI Sultanov and VV Atrazhev and DV Dmitriev, JOURNAL OF POLYMER SCIENCE, 61, 2091-2102 (2023). (DOI: 10.1002/pol.20230153) (abstract)

Probing Confinement Effects on the Infrared Spectra of Water with Deep Potential Molecular Dynamics Simulations, MC Andrade and TA Pham, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 5560-5566 (2023). (DOI: 10.1021/acs.jpclett.3c01054) (abstract)

Poisoning of Copper Chabazite Catalyst by Biodiesel Metal Contaminants: Effect of Alkali and Alkaline Earth Metals, V Mesilov and BL Zhuang and SB Xi and SL Bernasek, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 11490-11505 (2023). (DOI: 10.1021/acs.jpcc.3c00488) (abstract)

Development of the microstructure of 2D graphene sheets in the molecular dynamics simulation of irradiation damage cascades, WL Wang and K Wang and D Wenjuan, INTERNATIONAL JOURNAL OF MODERN PHYSICS B (2023). (DOI: 10.1142/S0217979224502199) (abstract)

Effects of solvent conditions on the self-assembly of heterotrimeric collagen-like peptide (CLP) triple helices: a coarse-grained simulation study, PA Taylor and S Kronenberger and AM Kloxin and A Jayaraman, SOFT MATTER, 19, 4939-4953 (2023). (DOI: 10.1039/d3sm00374d) (abstract)

Cyclic microstructure analysis, crack propagation and life prediction of Inconel 750H considering the slip fracture energy, KM Wang and K Song and RS Xin and L Zhao and LY Xu, INTERNATIONAL JOURNAL OF PLASTICITY, 167, 103660 (2023). (DOI: 10.1016/j.ijplas.2023.103660) (abstract)

Computational study of native defects and oxygen diffusion in the YTiO3±δ as cathode materials in SOFCs, NR Martins and DD Borges and PD Borges, JOURNAL OF SOLID STATE CHEMISTRY, 325, 124142 (2023). (DOI: 10.1016/j.jssc.2023.124142) (abstract)

Predicting Dynamic Heterogeneity in Glass-Forming Liquids by Physics- Inspired Machine Learning, G Jung and G Biroli and L Berthier, PHYSICAL REVIEW LETTERS, 130, 238202 (2023). (DOI: 10.1103/PhysRevLett.130.238202) (abstract)

Atomistic simulation and experimental verification of tribological behavior of high entropy alloy/graphene composite coatings, S Li and WT Ye and YR Shi and Q Zhou and YN Chen and T Guo and YX Liu and LC Zhang and HF Wang, SURFACE & COATINGS TECHNOLOGY, 467, 129683 (2023). (DOI: 10.1016/j.surfcoat.2023.129683) (abstract)

Anomalous growth of dislocation density in titanium during recovery, I Ivanov and JJG Moreno and K Emurlaev and D Lazurenko and I Bataev, MATERIALS TODAY COMMUNICATIONS, 35, 106298 (2023). (DOI: 10.1016/j.mtcomm.2023.106298) (abstract)

Microscopic dynamics at the Running of the Bulls (San Fermin Festival) in the context of the Social Force Model, FE Cornes and GA Frank and CO Dorso, SAFETY SCIENCE, 166, 106218 (2023). (DOI: 10.1016/j.ssci.2023.106218) (abstract)

Unraveling the Microstructure of Inorganic Halide Perovskites during Thermally Driven Phase Transition and Degradation, X Luo and RX Hao and H Wang and WB Zhai and ZY Wang and ZJ Ning and Y Yu, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 11632-11640 (2023). (DOI: 10.1021/acs.jpcc.3c02319) (abstract)

Unveiling the effect of interface on torsional behavior of crystalline Al-Al90Sm10 metallic glass nanolaminates, S Mishra and S Pal, PHILOSOPHICAL MAGAZINE, 103, 1507-1530 (2023). (DOI: 10.1080/14786435.2023.2219463) (abstract)

Atomic Oxygen-Induced Surface Erosion Behavior and Mechanical Degradation of Polyether Ether Ketone via Reactive Molecular Dynamics Simulations, GX Li and JJ Wang and B Niu and Y Xing and XB Liang and YY Zhang and DH Long, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 5509-5520 (2023). (DOI: 10.1021/acs.jpcb.3c02074) (abstract)

Determining Ion Activity Coefficients in Ion-Exchange Membranes with Machine Learning and Molecular Dynamics Simulations, HKG Dona and T Olayiwola and LA Briceno-Mena and CG Arges and R Kumar and JA Romagnoli, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 62, 9533-9548 (2023). (DOI: 10.1021/acs.iecr.3c00636) (abstract)

Effect of solvation shell structure on thermopower of liquid redox pairs, YC Chen and QQ Huang and TH Liu and X Qian and RG Yang, ECOMAT, 5, e12385 (2023). (DOI: 10.1002/eom2.12385) (abstract)

Short-range order and its impacts on the BCC MoNbTaW multi-principal element alloy by the machine-learning potential, PA Santos-Florez and SC Dai and Y Yao and H Yanxon and L Li and YJ Wang and Q Zhu and XX Yu, ACTA MATERIALIA, 255, 119041 (2023). (DOI: 10.1016/j.actamat.2023.119041) (abstract)

Atomistic insight into enhanced thermal decomposition of energetic material on graphene oxide, MY Feng and Y Wang and KH Luo, PROCEEDINGS OF THE COMBUSTION INSTITUTE, 39, 5687-5695 (2023). (DOI: 10.1016/j.proci.2022.07.047) (abstract)

Deep-learning-assisted theoretical insights into the compatibility of environment friendly insulation medium with metal surface of power equipment, XH Wan and ZF Zhang and AY Wang and JH Su and WJ Zhou and J Robertson and Y Peng and Y Zheng and YZ Guo, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 648, 317-326 (2023). (DOI: 10.1016/j.jcis.2023.05.188) (abstract)

Nanoscale liquid-vapor phase change characteristics of binary mixtures from molecular dynamics perspective, D Chakraborty and SJ Esha and S Paul and MN Hasan, JOURNAL OF MOLECULAR LIQUIDS, 384, 122191 (2023). (DOI: 10.1016/j.molliq.2023.122191) (abstract)

Modular Software for Generating and Modeling Diverse Polymer Databases, A Santana-Bonilla and R Lopez-Rios de Castro and PK Sun and RM Ziolek and CD Lorenz, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 63, 3761-3771 (2023). (DOI: 10.1021/acs.jcim.3c00081) (abstract)

Investigation of the effect of iron nanoparticles on n-dodecane combustion under external electrostatic fields, EM Kritikos and A Giusti, PROCEEDINGS OF THE COMBUSTION INSTITUTE, 39, 5667-5676 (2023). (DOI: 10.1016/j.proci.2022.07.003) (abstract)

Mechanical properties and deformation behavior of equiatomic CoCrFeMnNi high-entropy alloy foam: A molecular dynamics study, EE Nettey-Oppong and EE Mensah and E Effah and E Asare and MA Nartey, SOLID STATE COMMUNICATIONS, 371, 115236 (2023). (DOI: 10.1016/j.ssc.2023.115236) (abstract)

A reactive molecular dynamics study of NO removal by nitrogen- containing species in coal pyrolysis gas, ZZ Bai and XZ Jiang and KH Luo, PROCEEDINGS OF THE COMBUSTION INSTITUTE, 39, 4573-4581 (2023). (DOI: 10.1016/j.proci.2022.07.154) (abstract)

Realistic phase diagram of water from "first principles" data-driven quantum simulations, SL Bore and F Paesani, NATURE COMMUNICATIONS, 14, 3349 (2023). (DOI: 10.1038/s41467-023-38855-1) (abstract)

Clustering of caffeine in water and its adsorption in activated carbon: Molecular simulations and experiments, H Ramézani and I Ellien and Z El Oufir and N Mathieu and S Delpeux and SK Bhatia, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 673, 131645 (2023). (DOI: 10.1016/j.colsurfa.2023.131645) (abstract)

Atomistic simulation of α-Al2O3 nanoparticle plastic anisotropy under compression, QQ Xu and J Chevalier and J Amodeo, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 106, 5986-5999 (2023). (DOI: 10.1111/jace.19183) (abstract)

Elucidating solid electrolyte interphase formation in sodium-based batteries: key reductive reactions and inorganic composition, Y Liu and QT Sun and BT Yue and YY Zhang and T Cheng, JOURNAL OF MATERIALS CHEMISTRY A, 11, 14640-14645 (2023). (DOI: 10.1039/d3ta01878d) (abstract)

Exploring and Understanding the Multiscale Mechanical Degradation in Graphene Assemblies via Practical Microstructure Guided Modeling, HS Qin and WH Tong and QX Pei and ZQ Wang and GQ Zhang and Y Chen and P Li and JR Liu and Z Xu and YL Liu, ADVANCED FUNCTIONAL MATERIALS, 33, 2300210 (2023). (DOI: 10.1002/adfm.202300210) (abstract)

Failure to reproduce the results of "A new transferable interatomic potential for molecular dynamics simulations of borosilicate, FX Coudert, JOURNAL OF NON-CRYSTALLINE SOLIDS, 615, 122423 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122423) (abstract)

Coarse-grained molecular dynamic model for metallic materials, L Chalamet and D Rodney and Y Shibuta, COMPUTATIONAL MATERIALS SCIENCE, 228, 112306 (2023). (DOI: 10.1016/j.commatsci.2023.112306) (abstract)

InPc-modified gel electrolyte based on in situ polymerization in practical high-loading lithium-sulfur batteries, Y Guo and JH Lu and ZQ Jin and HR Chen and WK Wang and YQ Huang and AB Wang, CHEMICAL ENGINEERING JOURNAL, 469, 143714 (2023). (DOI: 10.1016/j.cej.2023.143714) (abstract)

Morse potential parameters of dissipative particle dynamics force fields for non-polarizable water models, R Ishizuka, JOURNAL OF MOLECULAR LIQUIDS, 384, 122246 (2023). (DOI: 10.1016/j.molliq.2023.122246) (abstract)

CNT-based nanogun triggered by an electric field, YY Kang and K Cai and J Shi and YJ Luo and YY Zhang, COMPUTATIONAL MATERIALS SCIENCE, 228, 112305 (2023). (DOI: 10.1016/j.commatsci.2023.112305) (abstract)

Evaluation of water desalination performances of functionalized nanoporous graphene membranes by molecular dynamics simulation, MZ Dehaghani and AH Mashhadzadeh and N Vafa and B Firoozabadi and S Nouranian and B Golman and C Spitas, COMPUTATIONAL MATERIALS SCIENCE, 228, 112308 (2023). (DOI: 10.1016/j.commatsci.2023.112308) (abstract)

Effect of the shell thickness on the mechanical properties of arrays composed of hybrid core-shell Si/SiC nanoparticles with overlapped shells, KW Kayang and AN Volkov, CERAMICS INTERNATIONAL, 49, 24280-24292 (2023). (DOI: 10.1016/j.ceramint.2022.12.271) (abstract)

Evidence of twinning-induced plasticity (TWIP) and ultrahigh hardness in additively-manufactured near-eutectic Ni-Nb, MR Jones and NS Bobbitt and FW DelRio and MA Wilson and HC Howard and MA Endsley and JW Pegues and P Lu and AB Kustas and IJ Beyerlein and M Chandross and N Argibay, JOURNAL OF MATERIALS SCIENCE (2023). (DOI: 10.1007/s10853-023-08636-8) (abstract)

Bayesian optimization of metastable nickel formation during the spontaneous crystallization under extreme conditions, SM Estalaki and TF Luo and KV Manukyan, JOURNAL OF APPLIED PHYSICS, 133, 215901 (2023). (DOI: 10.1063/5.0150137) (abstract)

Microstructural evolution of periclase under irradiation by molecular dynamics simulations, A Chartier and P Fossati and L Van Brutzel and O Dorosh and J Jagielski, JOURNAL OF APPLIED PHYSICS, 133, 215902 (2023). (DOI: 10.1063/5.0144673) (abstract)

Revisiting thermal transport in single-layer graphene: On the applicability of thermal snapshot interatomic force constant extraction methodology for layered materials, S Alam and AG Gokhale and A Jain, JOURNAL OF APPLIED PHYSICS, 133, 215102 (2023). (DOI: 10.1063/5.0152112) (abstract)

Systematic modification of functionality in disordered elastic networks through free energy surface tailoring, D Mendels and F Byléhn and TW Sirk and JJ de Pablo, SCIENCE ADVANCES, 9, eadf7541 (2023). (DOI: 10.1126/sciadv.adf7541) (abstract)

TimeSOAP: Tracking high-dimensional fluctuations in complex molecular systems via time variations of SOAP spectra, C Caruso and A Cardellini and M Crippa and D Rapetti and GM Pavan, JOURNAL OF CHEMICAL PHYSICS, 158, 214302 (2023). (DOI: 10.1063/5.0147025) (abstract)

Anisotropic orientation dependent shock wave responses of monocrystalline molybdenum, YQ Hu and SH Ding and JF Xu and YH Zhang and WW Wu and R Xia, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 25, 285-296 (2023). (DOI: 10.1016/j.jmrt.2023.05.245) (abstract)

Data-driven models for predicting intrinsically disordered protein polymer physics directly from composition or sequence, TH Chao and S Rekhi and J Mittal and DP Tabor, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 8, 1146-1155 (2023). (DOI: 10.1039/d3me00053b) (abstract)

Ice Nucleation in Semiconfined Space Enclosed Partially by Nanosized Surfaces, CB Zhang and MZ Shao and X Zhou, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 11338-11345 (2023). (DOI: 10.1021/acs.jpcc.3c02129) (abstract)

A Consistent Thermodynamic Characterization of the Adsorption Process through the Calculation of Free Energy Contributions, J Devémy and A Dequidt and P Malfreyt, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 5360-5370 (2023). (DOI: 10.1021/acs.jpcb.3c01947) (abstract)

Spatial Separation of Enantiomers by Field-Modulated Surface Scattering, Y Chen and L Xu and M Urbakh and O Hod, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 10997-11004 (2023). (DOI: 10.1021/acs.jpcc.3c00502) (abstract)

Sequential self-propelled morphology transitions of nanoscale condensates enable a cascade jumping-droplet condensation, S Gao and J Qu and ZC Liu and WG Ma, NANO ENERGY, 113, 108558 (2023). (DOI: 10.1016/j.nanoen.2023.108558) (abstract)

Reliable machine learning potentials based on artificial neural network for graphene, A Singh and YM Li, COMPUTATIONAL MATERIALS SCIENCE, 227, 112272 (2023). (DOI: 10.1016/j.commatsci.2023.112272) (abstract)

Capillary nanowaves on surfactant-laden liquid films with surface viscosity and elasticity, YX Zhang and ZJ Ding, PHYSICAL REVIEW FLUIDS, 8, 064001 (2023). (DOI: 10.1103/PhysRevFluids.8.064001) (abstract)

A composite calcium silicate hydrate model of molecular dynamics simulations for mechanical properties, HT Wu and JW Pan and JT Wang, CHEMICAL PHYSICS LETTERS, 825, 140632 (2023). (DOI: 10.1016/j.cplett.2023.140632) (abstract)

On the surface chemisorption of oxidizing fine iron particles: Insights gained from molecular dynamics simulations, LC Thijs and EM Kritikos and A Giusti and G Ramaekers and JA van Oijen and P de Goey and XC Mi, COMBUSTION AND FLAME, 254, 112871 (2023). (DOI: 10.1016/j.combustflame.2023.112871) (abstract)

Molecular simulation on the desorption and extraction of methane in the slits with varying surface activity, CM Cui and DB Wang and L Zhang and ML Yang, CHEMICAL PHYSICS, 572, 111975 (2023). (DOI: 10.1016/j.chemphys.2023.111975) (abstract)

Impact of nanodroplets on cone-textured surfaces, HY Liu and J Zhang and J Luo and DS Wen, PHYSICAL REVIEW E, 107, 065101 (2023). (DOI: 10.1103/PhysRevE.107.065101) (abstract)

Investigation on liquid thermal conductivity of ethylene glycol (EG)/water mixtures: A comparative experimental and molecular dynamics simulation study, GL Jiang and Y Liu and C Liu, JOURNAL OF MOLECULAR LIQUIDS, 384, 122268 (2023). (DOI: 10.1016/j.molliq.2023.122268) (abstract)

Probing radiation resistance in simulated metallic core-shell nanoparticles, DR Tramontina and OR Deluigi and R Pinzón and J Rojas- Nunez and FJ Valencia and RC Pasianot and SE Baltazar and RI Gonzalez and EM Bringa, COMPUTATIONAL MATERIALS SCIENCE, 227, 112304 (2023). (DOI: 10.1016/j.commatsci.2023.112304) (abstract)

Thermally activated nature of synchro-Shockley dislocations in Laves phases, ZC Xie and D Chauraud and A Atila and E Bitzek and S Korte- Kerzel and J Guénolé, SCRIPTA MATERIALIA, 235, 115588 (2023). (DOI: 10.1016/j.scriptamat.2023.115588) (abstract)

Unveiling the complexity of nanodiamond structures, Q Zheng and X Shi and JY Jiang and HY Mao and N Montes and N Kateris and JA Reimer and H Wang and HM Zheng, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2301981120 (2023). (DOI: 10.1073/pnas.2301981120) (abstract)

Proximity to criticality predicts surface properties of biomolecular condensates, AGT Pyo and YJ Zhang and NS Wingreen, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2220014120 (2023). (DOI: 10.1073/pnas.2220014120) (abstract)

Influence of temperature and size of the projectile on perforation of graphene sheet under transverse impact using molecular dynamics, B Sardar and SP Singh and P Mahajan, MATERIALS TODAY COMMUNICATIONS, 35, 106332 (2023). (DOI: 10.1016/j.mtcomm.2023.106332) (abstract)

Hardening-softening of Al0.3CoCrFeNi high-entropy alloy under nanoindentation, QW Guo and H Hou and Y Pan and XL Pei and Z Song and PK Liaw and YH Zhao, MATERIALS & DESIGN, 231, 112050 (2023). (DOI: 10.1016/j.matdes.2023.112050) (abstract)

Mussel-Inspired Polydopamine Composite Mesoporous Bioactive Glass Nanoparticles: An Exploration of Potential Metal-Ion Loading Platform and In Vitro Bioactivity, BY Sui and ZY Xu and ZY Xue and Y Xiang and T Zhou and AM Beltrán and K Zheng and X Liu and AR Boccaccini, ACS APPLIED MATERIALS & INTERFACES, 15, 29550-29560 (2023). (DOI: 10.1021/acsami.3c03680) (abstract)

Theory of chromatin organization maintained by active loop extrusion, B Chan and M Rubinstein, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2222078120 (2023). (DOI: 10.1073/pnas.2222078120) (abstract)

Molecular dynamics study on defect evolution during the plastic deformation of nickel-based superalloy GH4169 single crystal under different rolling temperatures, F Yu and X Luo and JC Li, RSC ADVANCES, 13, 16880-16888 (2023). (DOI: 10.1039/d3ra02369a) (abstract)

Simulating dense, rate-independent suspension rheology using LAMMPS, C Ness, COMPUTATIONAL PARTICLE MECHANICS, 10, 2031-2037 (2023). (DOI: 10.1007/s40571-023-00605-x) (abstract)

Molecular dynamics study on the surface tension of succinic acid-water nano-aerosol droplets, C Zhang and LX Bu and ZC Zhang and ZX Fan and FX Fan, ACTA PHYSICA SINICA, 72, 114701 (2023). (DOI: 10.7498/aps.72.20222371) (abstract)

Qiu Yu-Jun, YJ Qiu and HX Li and YT Li and CP Huang and WH Li and XT Zhang and YG Liu, ACTA PHYSICA SINICA, 72, 113102 (2023). (DOI: 10.7498/aps.72.20230314) (abstract)

Stable Strain State of Single-Twinned AgPdF Nanoalloys under Formate Oxidation Reaction, Q Tang and LF Guo and T Jin and S Shan and Q Wang and JP Wang and BW Pan and Z Li and YH Chai and FY Chen, SMALL STRUCTURES (2023). (DOI: 10.1002/sstr.202300110) (abstract)

Molecular dynamics simulation of nanoindentation on nano-twinned FeCoCrNiCu high entropy alloy, YW Sun and H Xin and WD Song and D Zhao and SG Ma, MOLECULAR SIMULATION, 49, 1125-1134 (2023). (DOI: 10.1080/08927022.2023.2219761) (abstract)

Reversible densification and cooperative atomic movement induced "compaction" in vitreous silica: a new sight from deep neural network interatomic potentials, YN Qi and XG Guo and H Wang and SH Zhang and M Li and P Zhou and DM Guo, JOURNAL OF MATERIALS SCIENCE, 58, 9515-9532 (2023). (DOI: 10.1007/s10853-023-08599-w) (abstract)

Three-Dimensional Printing of Ag Nanoparticle Meshes for Antibacterial Activity, DS Song and JH Song and SH Ahn, ACS APPLIED NANO MATERIALS, 6, 10845-10852 (2023). (DOI: 10.1021/acsanm.3c02226) (abstract)

Modeling and investigation of fluid flow affecting thermal boundary conductance at the solid-fluid interface, SC Li and CC Lu and C Zhang and ZH Li and JH Zhao and JG Chen and N Wei, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 213, 124333 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124333) (abstract)

An interatomic potential for ternary NiTiHf shape memory alloys based on modified embedded atom method, S Ataollahi and MJ Mahtabi, COMPUTATIONAL MATERIALS SCIENCE, 227, 112278 (2023). (DOI: 10.1016/j.commatsci.2023.112278) (abstract)

Exceptional fatigue strength of a microstructurally stable bulk nanocrystalline alloy, C Kale and S Srinivasan and S Sharma and BC Hornbuckle and RK Koju and S Grendahl and K Darling and Y Mishin and K Solanki, ACTA MATERIALIA, 255, 119049 (2023). (DOI: 10.1016/j.actamat.2023.119049) (abstract)

On the role of history-dependent adsorbate distribution and metastable states in switchable mesoporous metal-organic frameworks, F Walenszus and V Bon and JD Evans and S Krause and J Getzschmann and S Kaskel and M Dvoyashkin, NATURE COMMUNICATIONS, 14, 3223 (2023). (DOI: 10.1038/s41467-023-38737-6) (abstract)

Molecular Simulation Study on the Wettability of a Surface Texturized with Hierarchical Pillars, K Kim and S Choi and ZQ Zhang and J Jang, MOLECULES, 28, 4513 (2023). (DOI: 10.3390/molecules28114513) (abstract)

Molecular dynamics simulation of Fe-Si alloys using a neural network machine learning potential, HJ Sun and C Zhang and L Tang and RH Wang and WY Xia and CZ Wang, PHYSICAL REVIEW B, 107, 224301 (2023). (DOI: 10.1103/PhysRevB.107.224301) (abstract)

Calculation of Self, Corrected, and Transport Diffusivities of Isopropyl Alcohol in UiO-66, CV Mhatre and JJ Wardzala and PB Shukla and M Agrawal and JK Johnson, NANOMATERIALS, 13, 1793 (2023). (DOI: 10.3390/nano13111793) (abstract)

High-Temperature Pyrolysis of N-Tetracosane Based on ReaxFF Molecular Dynamics Simulation, XW Yu and CH Zhang and HW Wang and YY Li and YJ Kang and K Yang, ACS OMEGA, 8, 20823-20833 (2023). (DOI: 10.1021/acsomega.3c01525) (abstract)

High-Throughput Computational Screening and Machine Learning Model for Accelerated Metal-Organic Frameworks Discovery in Toluene Vapor Adsorption, XH Liu and RH Wang and X Wang and DG Xu, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 11268-11282 (2023). (DOI: 10.1021/acs.jpcc.3c01749) (abstract)

Effect of Interfacial Regions and Surface Functional Groups on Chemical Transport in Polymer-Particle Composites, AR Hinkle and MA Browe and IO Iordanov and BA Mantooth and TP Pearl and MJ Varady, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 11231-11239 (2023). (DOI: 10.1021/acs.jpcc.3c01379) (abstract)

Molecular dynamics simulation and nonlinear analysis of density fluctuations in Lennard-Jones fluid system near the critical point, Y Wang and JL Xu and QY Wang, CHINESE JOURNAL OF PHYSICS, 84, 132-151 (2023). (DOI: 10.1016/j.cjph.2022.12.012) (abstract)

Cluster-size distribution of ions in concentrated aqueous NaCl solutions: Molecular dynamics simulations, K Komori and T Terao, CHEMICAL PHYSICS LETTERS, 825, 140627 (2023). (DOI: 10.1016/j.cplett.2023.140627) (abstract)

Engineering the Electronic and Thermal Properties of Two-Dimensional Covalent Organic Frameworks, MA Rahman and S Thakur and PE Hopkins and A Giri, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 11157-11166 (2023). (DOI: 10.1021/acs.jpcc.3c00652) (abstract)

Autonomous alignment and healing in multilayer soft electronics using immiscible dynamic polymers, CB Cooper and SE Root and L Michalek and S Wu and JC Lai and M Khatib and ST Oyakhire and R Zhao and J Qin and ZA Bao, SCIENCE, 380, 935-941 (2023). (DOI: 10.1126/science.adh0619) (abstract)

Nanoparticles induced intragranular and dislocation substructures in powder bed fusion for strengthening of high-entropy-alloy, T Shu and N Hu and F Liu and GJ Cheng, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 878, 145110 (2023). (DOI: 10.1016/j.msea.2023.145110) (abstract)

Development of a neuroevolution machine learning potential of Pd-Cu- Ni-P alloys, R Zhao and SC Wang and ZZ Kong and YL Xu and K Fu and P Peng and CL Wu, MATERIALS & DESIGN, 231, 112012 (2023). (DOI: 10.1016/j.matdes.2023.112012) (abstract)

The role of graphene in Graphene-Filled carbon nanotube foam under compression and the corresponding microscopic deformation mechanism, S Wang and C Wang and LH Liang and SH Chen, MATERIALS & DESIGN, 231, 112043 (2023). (DOI: 10.1016/j.matdes.2023.112043) (abstract)

Tribochemistry of 1-Octene on Three Transition Metal Surfaces: Fe(100), Pt(111) and Ni(111), Y Wang and FL Duan, TRIBOLOGY LETTERS, 71, 37 (2023). (DOI: 10.1007/s11249-023-01709-4) (abstract)

Multiple Scratching: An Atomistic Study, IA Alhafez and M Kopnarski and HM Urbassek, TRIBOLOGY LETTERS, 71, 46 (2023). (DOI: 10.1007/s11249-023-01718-3) (abstract)

Molecular Structure and Environment Dependence of Shear-Driven Chemical Reactions: Tribopolymerization of Methylcyclopentane, Cyclohexane and Cyclohexene on Stainless Steel, YS Li and S Jang and FH Bhuiyan and A Martini and SH Kim, TRIBOLOGY LETTERS, 71, 49 (2023). (DOI: 10.1007/s11249-023-01703-w) (abstract)

n-Pentanol Lubrication of Silica Layers Passivated with Hydroxyl Groups Under Constant Shear Stress and Load and Isothermal Conditions, R Guerra-Gonzalez and VM Bastida-Silva and JL Rivera and FI Ramirez- Zavaleta and E Lima, TRIBOLOGY LETTERS, 71, 59 (2023). (DOI: 10.1007/s11249-023-01731-6) (abstract)

Determination of thermal conductivity of eutectic Al-Cu compounds utilizing experiments, molecular dynamics simulations and machine learning, A Nazarahari and AC Fromm and HC Ozdemir and C Klose and HJ Maier and D Canadinc, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 045001 (2023). (DOI: 10.1088/1361-651X/acc960) (abstract)

Atomistic simulation of the effect of porosity on shock response of nanoporous gold, CD Wu and GW Hong, JOURNAL OF MOLECULAR MODELING, 29, 173 (2023). (DOI: 10.1007/s00894-023-05581-w) (abstract)

Formation of Wear-Protective Tribofilms on Different Steel Surfaces During Lubricated Sliding, AM Khan and J Ahmed and SB Liu and T Martin and S Berkebile and YW Chung and QJ Wang, TRIBOLOGY LETTERS, 71, 63 (2023). (DOI: 10.1007/s11249-023-01735-2) (abstract)

On the Uniqueness of Wear Coefficient for Abrasive Wear at Nanoscale, L Ma and R Aghababaei, JOURNAL OF TRIBOLOGY-TRANSACTIONS OF THE ASME, 145, 062101 (2023). (DOI: 10.1115/1.4062099) (abstract)

On surface pre-melting of metallic nanoparticles: molecular dynamics study, VM Samsonov and IV Talyzin and SA Vasilyev and VV Puytov and AA Romanov, JOURNAL OF NANOPARTICLE RESEARCH, 25, 105 (2023). (DOI: 10.1007/s11051-023-05743-0) (abstract)

An Approach for Quantitative EHD Friction Prediction Based on Rheological Experiments and Molecular Dynamics Simulations, RB Xu and L Martinie and P Vergne and L Joly and N Fillot, TRIBOLOGY LETTERS, 71, 69 (2023). (DOI: 10.1007/s11249-023-01740-5) (abstract)

Molecular Dynamics Modeling of Thermal Conductivity of Several Hydrocarbon Base Oils, J Ahmed and QJ Wang and O Balogun and N Ren and R England and F Lockwood, TRIBOLOGY LETTERS, 71, 70 (2023). (DOI: 10.1007/s11249-023-01738-z) (abstract)

Theoretical study on the thermal transport and its tunability of a-plane trilayer GaN, YX Xu and GQ Sun and ZJ Wan and DW Xu and XB Luo, PHYSICA SCRIPTA, 98, 065944 (2023). (DOI: 10.1088/1402-4896/acd30b) (abstract)

Dynamic characteristics of rectangular single-layered black phosphorus- based mass sensor, XQ Ling and YQ Zhang and F Xu, PHYSICA SCRIPTA, 98, 065945 (2023). (DOI: 10.1088/1402-4896/acd30a) (abstract)

Computer simulation of phosphate-silicate and calcium phosphate- silicate systems, N Van Hong and NH Anh and T Iitaka and MT Lan, PHYSICA SCRIPTA, 98, 065704 (2023). (DOI: 10.1088/1402-4896/acd4fb) (abstract)

Guide of selecting substitutional elements for lower thermal conductive ceramics applied to thermal barrier coatings, P Zhang and W Ma and YY Li and CN Zhang and YW Qi and Y Bai and HY Dong and L Liu and ZC Xu, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 129, 444 (2023). (DOI: 10.1007/s00339-023-06725-8) (abstract)

Molecular dynamics investigation on nanoindentation mechanical response of graphene/nanotwinned aluminum matrix composites, JW Li and JG Guo and CY Qu, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 129, 456 (2023). (DOI: 10.1007/s00339-023-06739-2) (abstract)

Molecular dynamics study on the dependence of thermal conductivity on size and strain in GaN nanofilms, Y Tang and JK Liu and ZH Yu and LG Sun and LL Zhu, CHINESE PHYSICS B, 32, 066502 (2023). (DOI: 10.1088/1674-1056/acbf26) (abstract)

Dislocation mechanism of Ni47Co53 alloy during rapid solidification, YC Liu and YC Liang and Q Chen and L Zhang and JJ Ma and B Wang and TH Gao and Q Xie, CHINESE PHYSICS B, 32, 066104 (2023). (DOI: 10.1088/1674-1056/aca7ea) (abstract)

Square ice formation in CrOCl and graphene confinement, YJ Wang and JG Chen, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, 2023, 063203 (2023). (DOI: 10.1088/1742-5468/acd693) (abstract)

Investigating the Hydroxyl Reorientation in Hydroxyapatite Using Machine Learning Potentials, J Wang and X Wang and H Zhu and DG Xu, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 11369-11377 (2023). (DOI: 10.1021/acs.jpcc.3c02426) (abstract)

Collision-sticking rates of acid-base clusters in the gas phase determined from atomistic simulation and a novel analytical interacting hard-sphere model, H Yang and I Neefjes and V Tikkanen and J Kubecka and T Kurtén and H Vehkamäki and B Reischl, ATMOSPHERIC CHEMISTRY AND PHYSICS, 23, 5993-6009 (2023). (DOI: 10.5194/acp-23-5993-2023) (abstract)

Effect of DLVO interactions on the rheology and microstructure of non- Brownian suspensions, JH Wang and DY Pan, ACTA MECHANICA SINICA, 39, 322469 (2023). (DOI: 10.1007/s10409-023-22469-x) (abstract)

Phase distribution in nanochannels of supercritical fluid with different fluid-wall interactions, Y Wang and JL Xu and M Dong and J Xie and QH Wang, PHYSICS OF FLUIDS, 35, 062002 (2023). (DOI: 10.1063/5.0146928) (abstract)

Water-aluminum reaction by MD simulations and its interpretation defect formation, A Tigli and D Dispinar, COMPUTATIONAL MATERIALS SCIENCE, 227, 112301 (2023). (DOI: 10.1016/j.commatsci.2023.112301) (abstract)

Hydrostatic pressure-induced transition in grain boundary segregation tendency in nanocrystalline metals, ZY Zhang and C Deng, SCRIPTA MATERIALIA, 234, 115576 (2023). (DOI: 10.1016/j.scriptamat.2023.115576) (abstract)

Weak interaction engineering on thermal transport in metal-organic semiconductor nanocomposites with self-assembled monolayers, WT Wang and C Yang and SY Xiong and XY Wang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 213, 124326 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124326) (abstract)

Electric field modulation effect and mechanism on n-alkanes fuel pyrolysis: A ReaxFF MD and DFT study, WJ Zhou and WX Zhou and L Yang and ZJ Jia, FUEL, 350, 128759 (2023). (DOI: 10.1016/j.fuel.2023.128759) (abstract)

Prediction of Temperature-Dependent Mechanical Properties for SWCNT/Cu Nanocomposite Metamaterials: A Molecular Dynamics Study, HN Zhang and Y Fan and HS Shen, NANOMATERIALS, 13, 1885 (2023). (DOI: 10.3390/nano13121885) (abstract)

On the Microcrystal Structure of Sputtered Cu Films Deposited on Si(100) Surfaces: Experiment and Integrated Multiscale Simulation, G Zhu and MX Han and BJ Xiao and ZY Gan, MOLECULES, 28, 4786 (2023). (DOI: 10.3390/molecules28124786) (abstract)

Molecular Simulation of Methane Adsorption in Deep Shale Nanopores: Effect of Rock Constituents and Water, JF Wu and XF Yang and S Huang and SX Zhao and DL Zhang and J Zhang and CY Ren and CL Zhang and R Jiang and DC Liu and Q Yang and L Huang, MINERALS, 13, 756 (2023). (DOI: 10.3390/min13060756) (abstract)

Aluminum Bronze Crystallization on Deformed Base during Electron Beam Additive Manufacturing, AY Nikonov and DV Lychagin and AA Bibko and OS Novitskaya, METALS, 13, 1012 (2023). (DOI: 10.3390/met13061012) (abstract)

The Evolution of Structural Defects under Irradiation in W by Molecular Dynamics Simulation, RX Zheng and WJ Xuan and JJ Xie and SS Chen and LQ Yang and L Zhang, MATERIALS, 16, 4414 (2023). (DOI: 10.3390/ma16124414) (abstract)

Effect of Cross-Linking Density on Non-Linear Viscoelasticity of Vulcanized SBR: A MD Simulation and Experimental Study, T Yan and KJ Wang and XY Zhao and YY Gao, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 24, 9970 (2023). (DOI: 10.3390/ijms24129970) (abstract)

Ultra-Fast Heating Process of Cu-Pd Bimetallic Nanoparticles Unraveled by Molecular Dynamics Simulation, ZK Zhou and X Guo and HL Jia and GX Li and X Fan and SL Ding, COATINGS, 13, 1078 (2023). (DOI: 10.3390/coatings13061078) (abstract)

Influence of Sputtering Pressure on the Micro-Topography of Sputtered Cu/Si Films: Integrated Multiscale Simulation, G Zhu and MX Han and BJ Xiao and ZY Gan, PROCESSES, 11, 1649 (2023). (DOI: 10.3390/pr11061649) (abstract)

Diffusion and Interdiffusion Study at Al- and O-Terminated Al2O3/AlSi12 Interface Using Molecular Dynamics Simulations, M Tahani and E Postek and T Sadowski, MATERIALS, 16, 4324 (2023). (DOI: 10.3390/ma16124324) (abstract)

The Primary Irradiation Damage of Hydrogen-Accumulated Nickel: An Atomistic Study, XT Yuan and H Huang and YH Zhong and B Cai and ZX Liu and Q Peng, MATERIALS, 16, 4296 (2023). (DOI: 10.3390/ma16124296) (abstract)

Cellulose-Hemicellulose-Lignin Interaction in the Secondary Cell Wall of Coconut Endocarp, S Mazumder and N Zhang, BIOMIMETICS, 8, 188 (2023). (DOI: 10.3390/biomimetics8020188) (abstract)

A Buoyancy-Assisted Mechanism of Scalable Colloidal Crystallization, ME Torki and VS Deshpande, ADVANCED POWDER TECHNOLOGY, 34, 104099 (2023). (DOI: 10.1016/j.apt.2023.104099) (abstract)

Modelling of dislocations, twins and crack-tips in HCP and BCC Ti, TQ Wen and AW Liu and R Wang and LF Zhang and J Han and H Wang and DJ Srolovitz and ZX Wu, INTERNATIONAL JOURNAL OF PLASTICITY, 166, 103644 (2023). (DOI: 10.1016/j.ijplas.2023.103644) (abstract)

Study of Speciation and Transport Properties for Different Compositions of Carbonates in Li2CO3 -Na2CO3 and Li2CO3 -K2CO3 Binary Systems at High Temperature in Molten State, A Zhadan and A Carof and V Sarou-Kanian and L del Campo and L Cosson and R Vuilleumier and M Malki and C Bessada, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 11186-11194 (2023). (DOI: 10.1021/acs.jpcc.3c01226) (abstract)

Unusual Aspects of Charge Regulation in Flexible Weak Polyelectrolytes, PM Blanco and CF Narambuena and S Madurga and F Mas and JL Garcés, POLYMERS, 15, 2680 (2023). (DOI: 10.3390/polym15122680) (abstract)

Structural Disorder of CuO, ZnO, and CuO/ZnO Nanowires and Their Effect on Thermal Conductivity, HA Giraldo-Daza and JD Agudelo-Giraldo and CL Londoño-Calderón and H Reyes-Pineda, CRYSTALS, 13, 953 (2023). (DOI: 10.3390/cryst13060953) (abstract)

Leaflet Tensions Control the Spatio-Temporal Remodeling of Lipid Bilayers and Nanovesicles, R Lipowsky and R Ghosh and V Satarifard and A Sreekumari and M Zamaletdinov and B Rózycki and M Miettinen and A Grafmüller, BIOMOLECULES, 13, 926 (2023). (DOI: 10.3390/biom13060926) (abstract)

Evaluation of Machine Learning Interatomic Potentials for Gold Nanoparticles-Transferability towards Bulk, M Fronzi and RD Amos and R Kobayashi, NANOMATERIALS, 13, 1832 (2023). (DOI: 10.3390/nano13121832) (abstract)

Investigation of the Anomalous Behavior of the Density and Thermal Expansion in a Two-Dimensional System with the Hertz Potential, EA Gaiduk and YD Fomin and EN Tsiok and VN Ryzhov, PHYSICS OF WAVE PHENOMENA, 31, 135-140 (2023). (DOI: 10.3103/S1541308X23030044) (abstract)

Yielding in multicomponent metallic glasses: Universal signatures of elastic modulus heterogeneities, K Karimi and MJ Alava and S Papanikolaou, PHYSICAL REVIEW MATERIALS, 7, 063601 (2023). (DOI: 10.1103/PhysRevMaterials.7.063601) (abstract)

Effects of orientation on fatigue crack propagation of Ni3Al under super-gravity by molecular dynamics simulation, L Ma and LQ Zeng and CS Li and WY Hu, AIP ADVANCES, 13, 065118 (2023). (DOI: 10.1063/5.0153183) (abstract)

Molecular Dynamics Simulation of Femtosecond Laser Ablation of Cu50Zr50 Metallic Glass Based on Two-Temperature Model, JX Xu and DK Xue and O Gaidai and Y Wang and SL Xu, PROCESSES, 11, 1704 (2023). (DOI: 10.3390/pr11061704) (abstract)

Coalescence of surfactant-laden droplets, S Arbabi and P Deuar and M Denys and R Bennacer and ZZ Che and PE Theodorakis, PHYSICS OF FLUIDS, 35, 063329 (2023). (DOI: 10.1063/5.0153676) (abstract)

Investigations of void collapse in nanoporous Cu by molecular dynamics simulations, X Tian and H Zhang and MZ Xiang and JZ Cui, AIP ADVANCES, 13, 065027 (2023). (DOI: 10.1063/5.0153661) (abstract)

Atomistic model of the anisotropic response of ortho-Mo2C to indentation, IMP Espinosa and Y Karaaslan and C Sevik and A Martini, AIP ADVANCES, 13, 065125 (2023). (DOI: 10.1063/5.0150030) (abstract)

Toward new liquid crystal phases of DNA mesogens, K Gallagher and JM Yu and DA King and R Liu and E Eiser, APL MATERIALS, 11, 061129 (2023). (DOI: 10.1063/5.0145570) (abstract)

Dynamics of semiflexible ring polymer in chiral Brownian particles bath, XL Zhou and YZ Wang and BJ Xu and YP Liu and D Lu and J Luo and ZY Yang, AIP ADVANCES, 13, 065332 (2023). (DOI: 10.1063/5.0151885) (abstract)

Highly cross-linked carbon tube aerogels with enhanced elasticity and fatigue resistance, L Zhuang and D Lu and JJ Zhang and PF Guo and L Su and YB Qin and P Zhang and L Xu and M Niu and K Peng and HJ Wang, NATURE COMMUNICATIONS, 14, 3178 (2023). (DOI: 10.1038/s41467-023-38664-6) (abstract)

Approach to hyperuniformity in a metallic glass-forming material exhibiting a fragile to strong glass transition, H Zhang and XY Wang and JR Zhang and HB Yu and JF Douglas, EUROPEAN PHYSICAL JOURNAL E, 46, 50 (2023). (DOI: 10.1140/epje/s10189-023-00308-4) (abstract)

Molecular dynamics simulation of a new inhomogeneous concentration distribution model based on frictional behavior of FeNiCrCoCu high- entropy alloy, JZ Qiu and ZH Xu and JR Song and CX Hu and LL Miao and XD He, MATERIALS TODAY COMMUNICATIONS, 35, 106337 (2023). (DOI: 10.1016/j.mtcomm.2023.106337) (abstract)

Anti-sintering behavior and combustion process of aluminum nano particles coated with PTFE: A molecular dynamics study, JP Liu and HR Zhang and QL Yan, DEFENCE TECHNOLOGY, 24, 46-57 (2023). (DOI: 10.1016/j.dt.2022.03.010) (abstract)

Molecular Dynamics Simulation of Single Crystal Ni3Al Alloy During Laser Shock Peening, YZ Sun and HZ Zheng and YX Geng and GF Li and YX Xiao, RARE METAL MATERIALS AND ENGINEERING, 52, 2118-2125 (2023). (abstract)

Investigation of Kinetics of Formation of Methane plus Propane Hydrates by Molecular Dynamics Method in the Presence of Hydrate Seed and Sea Salt, RK Zhdanov and KV Gets and YY Bozhko and OO Subboting and VR Belosludov, JOURNAL OF ENGINEERING THERMOPHYSICS, 32, 312-320 (2023). (DOI: 10.1134/S181023282302008X) (abstract)

Molecular Dynamics Approach to Processes in Bulk Au Materials, VC Long and DN Trong, ACTA PHYSICA POLONICA A, 143, S191-S199 (2023). (DOI: 10.12693/APhysPolA.143.S191) (abstract)

Facile mechanochemical cycloreversion of polymer cross-linkers enhances tear resistance, S Wang and YX Hu and TB Kouznetsova and L Sapir and D Chen and A Herzog-Arbeitman and JA Johnson and M Rubinstein and SL Craig, SCIENCE, 380, 1248-1252 (2023). (DOI: 10.1126/science.adg3229) (abstract)

Correlated missing linker defects increase thermal conductivity in metal-organic framework UiO-66, M Islamov and P Boone and H Babaei and AJH McGaughey and CE Wilmer, CHEMICAL SCIENCE, 14, 6592-6600 (2023). (DOI: 10.1039/d2sc06120a) (abstract)

Study of the shear-band evolution across the interface between different spatial scales, YC Su and Z Chen, COMPUTATIONAL PARTICLE MECHANICS (2023). (DOI: 10.1007/s40571-023-00609-7) (abstract)

Theoretical assessments of Pd-PdO phase transformation and its impacts on H2O2 synthesis and decomposition pathways, M Vyas and F Fajardo-Rojas and DA Gómez-Gualdrón and S Kwon, CATALYSIS SCIENCE & TECHNOLOGY, 13, 3828-3848 (2023). (DOI: 10.1039/d3cy00404j) (abstract)

Ultrahigh-Density Double-Atom Catalyst with Spin Moment as an Activity Descriptor for the Oxygen-Reduction Reaction, P Lv and WJ Lv and DH Wu and G Tang and XW Yan and ZS Lu and DW Ma, PHYSICAL REVIEW APPLIED, 19, 054094 (2023). (DOI: 10.1103/PhysRevApplied.19.054094) (abstract)

Unwrapping NPT Simulations to Calculate Diffusion Coefficients, JT Bullerjahn and S von Bülow and M Heidari and J Hénin and G Hummer, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 3406-3417 (2023). (DOI: 10.1021/acs.jctc.3c00308) (abstract)

A hybrid CFD-RMD multiscale coupling framework for interfacial heat and mass simulation under hyperthermal ablative conditions, ZF Ye and J Zhao and BJ Zhu and Z Jing and XC Sun and C Stemmer and NA Adams and DS Wen, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 213, 124341 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124341) (abstract)

Molecular-scale insight into improved waterproofing of cement paste by protective epoxy resins nano-coating, XD Zhu and A Zaoui and W Sekkal, POWDER TECHNOLOGY, 426, 118679 (2023). (DOI: 10.1016/j.powtec.2023.118679) (abstract)

First-principles and reactive molecular dynamics study of the elastic properties of pentahexoctite-based nanotubes, WHS Brandao and JM De Sousa and AL Aguiar and DS Galvao and LA Ribeiro and AF Fonseca, MECHANICS OF MATERIALS, 183, 104694 (2023). (DOI: 10.1016/j.mechmat.2023.104694) (abstract)

Interactions between displacement cascades and grain boundaries in NiFe single-phase concentrated solid solution alloys, J Li and XH Yang and P Wang and Q Qian, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 541, 322-332 (2023). (DOI: 10.1016/j.nimb.2023.05.070) (abstract)

Effects of lattice and mass mismatch on primary radiation damage in W-Ta and W-Mo binary alloys, GY Wei and J Byggmästar and JZ Cui and K Nordlund and JL Ren and F Djurabekova, JOURNAL OF NUCLEAR MATERIALS, 583, 154534 (2023). (DOI: 10.1016/j.jnucmat.2023.154534) (abstract)

Dynamics of Associative Polymers with High Density of Reversible Bonds, SF Nian and S Patil and ST Zhang and M Kim and Q Chen and M Zhernenkov and T Ge and SW Cheng and LH Cai, PHYSICAL REVIEW LETTERS, 130, 228101 (2023). (DOI: 10.1103/PhysRevLett.130.228101) (abstract)

Graphene foam membranes with tunable pore size for next-generation reverse osmosis water desalination, DT Ho and TPN Nguyen and A Jangir and U Schwingenschlögl, NANOSCALE HORIZONS, 8, 1082-1089 (2023). (DOI: 10.1039/d2nh00475e) (abstract)

Cobalt diffusion during the initial stage of CVD diamond growth on cemented carbide - A molecular dynamics and experimental study, Y Qiao and SY Nie and WH Li and EZ Liu and XC Wang, APPLIED SURFACE SCIENCE, 633, 157589 (2023). (DOI: 10.1016/j.apsusc.2023.157589) (abstract)

Multi-scale investigation of short-range order and dislocation glide in MoNbTi and TaNbTi multi-principal element alloys, H Zheng and LTW Fey and XG Li and YJ Hu and L Qi and C Chen and SZ Xu and IJ Beyerlein and SP Ong, NPJ COMPUTATIONAL MATERIALS, 9, 89 (2023). (DOI: 10.1038/s41524-023-01046-z) (abstract)

Molecular Dynamics Simulation of Pore-Size Effects on Gas Adsorption Kinetics in Zeolites, JA Greathouse and MJ Paul and GP Xu and MD Powell, CLAYS AND CLAY MINERALS, 71, 54-73 (2023). (DOI: 10.1007/s42860-023-00231-x) (abstract)

Electron transparent nanotubes reveal crystallization pathways in confinement, JM Galloway and ZP Aslam and SR Yeandel and A Kulak and MA Ilett and YY Kim and A Bejarano-Villafuerte and B Pokroy and RM Drummond-Brydson and CL Freeman and JH Harding and N Kapur and FC Meldrum, CHEMICAL SCIENCE, 14, 6705-6715 (2023). (DOI: 10.1039/d3sc00869j) (abstract)

MB-pol(2023): Sub-chemical Accuracy for Water Simulations from the Gas to the Liquid Phase, XY Zhu and M Riera and EF Bull-Vulpe and F Paesani, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 3551-3566 (2023). (DOI: 10.1021/acs.jctc.3c00326) (abstract)

Understanding the Correlation Between Structure and Entangled Photon Pair Properties with Metal-Organic Frameworks, S Raj and RA Fritz and F Herrera and YJ Colón, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 10987-10996 (2023). (DOI: 10.1021/acs.jpcc.3c00355) (abstract)

Atomistic modeling of surface nucleation in anorthite-based glasses, E Maeda and RS Welch and CJ Wilkinson and JC Mauro, JOURNAL OF NON- CRYSTALLINE SOLIDS, 615, 122411 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122411) (abstract)

Physical characteristics of nickel thin-films and nickel thin-film foams as Li-air batteries anode and cathode current collectors, S Rezaee and H Araghi and H Noshad and Z Zabihi, JOURNAL OF MOLECULAR LIQUIDS, 383, 122171 (2023). (DOI: 10.1016/j.molliq.2023.122171) (abstract)

Experimental and simulative insight into graphite-coated Ti substrate with high physicochemical stability, WS Yang and Y Gao and Q Xie and TH Gao and YC Liang and Q Chen and Z Tian and YJ Ruan, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 24, 9240-9248 (2023). (DOI: 10.1016/j.jmrt.2023.05.168) (abstract)

Phonon instability of a multi-principal element alloy, XS Wang and YJ Wang, PHYSICAL REVIEW B, 107, 184116 (2023). (DOI: 10.1103/PhysRevB.107.184116) (abstract)

Enhancing the stability of the ω phase of zirconium alloys via local interlayer twists, HJ Li and L Zhao and HX Zong and XD Ding and T Lookman and J Sun and GJ Ackland, PHYSICAL REVIEW B, 107, 184117 (2023). (DOI: 10.1103/PhysRevB.107.184117) (abstract)

Yielding under compression and the polyamorphic transition in silicon, J Griesser and G Moras and L Pastewka, PHYSICAL REVIEW MATERIALS, 7, 055601 (2023). (DOI: 10.1103/PhysRevMaterials.7.055601) (abstract)

Revealing the Effects of Strain and Alloying on Primary Irradiation Defects Evolution in Tantalum Through Atomistic Simulations, MB Salman and M Park and MJ Banisalman, METALS AND MATERIALS INTERNATIONAL, 29, 3618-3629 (2023). (DOI: 10.1007/s12540-023-01459-x) (abstract)

Investigating structure and dynamics of unentangled poly(dimethyl-co-diphenyl)siloxane via molecular dynamics simulation, WK Xian and JL He and A Maiti and AP Saab and Y Li, SOFT MATTER, 19, 4265-4276 (2023). (DOI: 10.1039/d3sm00509g) (abstract)

Janus Ligand-Tethered Nanoparticles at Liquid-Liquid Interfaces, M Borówko and T Staszewski and J Tomasik, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 5150-5161 (2023). (DOI: 10.1021/acs.jpcb.3c01943) (abstract)

Composition Design and Tensile Properties of Additive Manufactured Low Density Hf-Nb-Ta-Ti-Zr High Entropy Alloys Based on Atomic Simulations, ZH Liang and YM Wu and Y Miao and W Pan and YZ Zhang, MATERIALS, 16, 4039 (2023). (DOI: 10.3390/ma16114039) (abstract)

Effect of aluminum nanoparticle size on phase transitions: a molecular dynamics study, ID Arellano-Ramírez and EAH Ladino and E Restrepo- Parra, INDIAN JOURNAL OF PHYSICS, 97, 4247-4252 (2023). (DOI: 10.1007/s12648-023-02759-z) (abstract)

Wettability of Tetrahexcarbon: MD, DFT, and AIMD Approaches, MT Rad and M Foroutan, LANGMUIR, 39, 8279-8296 (2023). (DOI: 10.1021/acs.langmuir.3c00750) (abstract)

Atomic strain and catalytic properties of formate oxidation and dehydrogenation in AgPd nanoalloys, T Jin and LF Guo and Q Tang and JP Wang and BW Pan and Z Li and CY Wang and S Shan and FY Chen, NANOSCALE, 15, 11131-11140 (2023). (DOI: 10.1039/d3nr01221b) (abstract)

Shape optimization of a meniscus-adherent nanotip, SH Tian and XD Chen and QZ Yuan, NANOSCALE, 15, 11099-11106 (2023). (DOI: 10.1039/d3nr00857f) (abstract)

Molecular mechanics and failure mechanisms in B. mori Silk Fibroin-hydroxyapatite composite interfaces: Effect of crystal thickness and surface characteristics, M Patel and DK Dubey and SP Singh, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 143, 105910 (2023). (DOI: 10.1016/j.jmbbm.2023.105910) (abstract)

Molecular dynamics simulations of flavour molecules in Scotch whisky, EE Shuttleworth and RFG Apóstolo and PJ Camp and JM Conner and B Harrison and F Jack and J Clark-Nicolas, JOURNAL OF MOLECULAR LIQUIDS, 383, 122152 (2023). (DOI: 10.1016/j.molliq.2023.122152) (abstract)

Atomistic analyses of fracture in α, β and lamellar α - β Ti single crystals, S Rawat and A Alankar, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 177, 105313 (2023). (DOI: 10.1016/j.jmps.2023.105313) (abstract)

Strain-induced anisotropic ion migration in single-crystal cesium lead halide perovskites, AA Cheenady and K Rajan, JOURNAL OF APPLIED PHYSICS, 133, 205105 (2023). (DOI: 10.1063/5.0150020) (abstract)

A fully quantum-mechanical treatment for kaolinite, S Shepherd and GA Tribello and DM Wilkins, JOURNAL OF CHEMICAL PHYSICS, 158, 204704 (2023). (DOI: 10.1063/5.0152361) (abstract)

Molecular dynamics of interfacial crystallization of dodecane on hydroxylated silica surface impacted by H2O and CO2, C Chen and J Xia and Q Martinez and X Jiang and H Bahai, JOURNAL OF CHEMICAL PHYSICS, 158, 204708 (2023). (DOI: 10.1063/5.0145211) (abstract)

Finite-size excess-entropy scaling for simple liquids, M Sevilla and A Banerjee and R Cortes-Huerto, JOURNAL OF CHEMICAL PHYSICS, 158, 204502 (2023). (DOI: 10.1063/5.0142912) (abstract)

Accurate prediction of heat conductivity of water by a neuroevolution potential, K Xu and YC Hao and T Liang and PH Ying and JB Xu and JY Wu and ZY Fan, JOURNAL OF CHEMICAL PHYSICS, 158, 204114 (2023). (DOI: 10.1063/5.0147039) (abstract)

The kinetics of the ice-water interface from ab initio machine learning simulations, PM de Hijes and S Romano and A Gorfer and C Dellago, JOURNAL OF CHEMICAL PHYSICS, 158, 204706 (2023). (DOI: 10.1063/5.0151011) (abstract)

Universality in conformations and transverse fluctuations of a semi- flexible polymer in a crowded environment, J Bair and S Seth and A Bhattacharya, JOURNAL OF CHEMICAL PHYSICS, 158, 204902 (2023). (DOI: 10.1063/5.0143814) (abstract)

An accurate interatomic potential for the TiAlNb ternary alloy developed by deep neural network learning method, JJ Lu and JK Wang and KW Wan and Y Chen and H Wang and XH Shi, JOURNAL OF CHEMICAL PHYSICS, 158, 204702 (2023). (DOI: 10.1063/5.0147720) (abstract)

An interpretable deep learning approach for designing nanoporous silicon nitride membranes with tunable mechanical properties, AK Shargh and N Abdolrahim, NPJ COMPUTATIONAL MATERIALS, 9, 82 (2023). (DOI: 10.1038/s41524-023-01037-0) (abstract)

Enabling selective zinc-ion intercalation by a eutectic electrolyte for practical anodeless zinc batteries, C Li and R Kingsbury and AS Thind and A Shyamsunder and TT Fister and RF Klie and KA Persson and LF Nazar, NATURE COMMUNICATIONS, 14, 3067 (2023). (DOI: 10.1038/s41467-023-38460-2) (abstract)

Incoherent nonadiabatic to coherent adiabatic transition of electron transfer in colloidal quantum dot molecules, BK Hou and M Thoss and U Banin and E Rabani, NATURE COMMUNICATIONS, 14, 3073 (2023). (DOI: 10.1038/s41467-023-38470-0) (abstract)

DDP-functionalized UiO-67 nanoparticles as lubricating oil additives for friction and wear reduction, JX Liu and HW Luo and Y Qian and FF Li and W Wu and XB Yi and JQ Shi and YL Tian and SM Zhang, TRIBOLOGY INTERNATIONAL, 186, 108627 (2023). (DOI: 10.1016/j.triboint.2023.108627) (abstract)

A better prediction of the contact angle for nanodroplets on chemically patterned surfaces by considering varied contact line width, YS Wen and YS Liu and Z Yuan, SURFACES AND INTERFACES, 39, 102931 (2023). (DOI: 10.1016/j.surfin.2023.102931) (abstract)

Layer structure and intermolecular vibrations of water confined within graphite nanoslits, YW Kuo and CW Wang and PH Tang and TM Wu, CHEMICAL PHYSICS LETTERS, 825, 140612 (2023). (DOI: 10.1016/j.cplett.2023.140612) (abstract)

Tailoring mechanical properties of MXenes by composition ratio control of surface terminations: Reactive molecular dynamics simulation, YI Jhon and JH Lee, COMPUTATIONAL MATERIALS SCIENCE, 227, 112268 (2023). (DOI: 10.1016/j.commatsci.2023.112268) (abstract)

Designing architected materials for mechanical compression via simulation, deep learning, and experimentation, AJ Lew and K Jin and MJ Buehler, NPJ COMPUTATIONAL MATERIALS, 9, 80 (2023). (DOI: 10.1038/s41524-023-01036-1) (abstract)

Origin of Ultralow Thermal Conductivity in Metal Halide Perovskites, S Thakur and A Giri, ACS APPLIED MATERIALS & INTERFACES, 15, 26755-26765 (2023). (DOI: 10.1021/acsami.3c03499) (abstract)

Grain-size effects of TiC on mechanical properties in diamond/TiC combinations: A molecular dynamics exploration, JH Zhou and WJ Chen and XS Shi and CY Lu and HX Li and WJ Zheng and YH Ma and ZL Gao and JG Yang and YM He, DIAMOND AND RELATED MATERIALS, 136, 110051 (2023). (DOI: 10.1016/j.diamond.2023.110051) (abstract)

Unveiling deformation twin nucleation and growth mechanisms in BCC transition metals and alloys, JW Xiao and LY Zhu and R Wang and C Deng and ZX Wu and YT Zhu, MATERIALS TODAY, 65, 90-99 (2023). (DOI: 10.1016/j.mattod.2023.03.028) (abstract)

Microstructure and defect evolution in oxygen ion-irradiated pure nickel-Insights from experimental probes and molecular dynamics simulations, U Saha and A Dutta and C Konkati and S Chakraborty and S Dey and A Chauhan and S Srivastava and N Gayathri and P Mukherjee, MATERIALS CHEMISTRY AND PHYSICS, 305, 127916 (2023). (DOI: 10.1016/j.matchemphys.2023.127916) (abstract)

Reactive Force Field Molecular Dynamics Study of the Effects of Gaseous Species on the Composition and Crystallinity of Silicon-Germanium Thin Films, N Uene and T Mabuchi and M Zaitsu and S Yasuhara and T Tokumasu, CRYSTAL GROWTH & DESIGN, 23, 4990-5000 (2023). (DOI: 10.1021/acs.cgd.3c00240) (abstract)

Atomistic simulation of local chemical order in NbTiZrMoV high entropy alloy based on a newly-developed interatomic potential, XB Duan and JY Guo and LQ Chen and ZP Zhang and XS Huang and LH Liu and B Shan, COMPUTATIONAL MATERIALS SCIENCE, 227, 112269 (2023). (DOI: 10.1016/j.commatsci.2023.112269) (abstract)

Modeling Carbon Nanotube Entanglement Load Transfer: Implications for Lightweight Aerospace Structures, BD Jensen and JW Kim and G Sauti and KE Wise and JM Gardner and JG Smith and RA Wincheski and RJ Cano and EJ Siochi, ACS APPLIED NANO MATERIALS, 6, 9558-9568 (2023). (DOI: 10.1021/acsanm.3c01255) (abstract)

Efficient numerical and ANN models for optimization of filler gradation of particulate-filled composites, XQ Fu and YH Mao and N Wang and G Li and R Sun and JB Lu, POWDER TECHNOLOGY, 426, 118669 (2023). (DOI: 10.1016/j.powtec.2023.118669) (abstract)

A comprehensive diffusion-induced stress coupled multiscale modeling and analysis in hard-carbon electrodes of Li-ion batteries, PP Kumar and A Agrawal and D Nayak and K Biswas and S Ghosh and TK Kundu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 20462-20472 (2023). (DOI: 10.1039/d3cp01967e) (abstract)

Short-range ordering alters the dislocation nucleation and propagation in refractory high-entropy alloys, S Chen and ZH Aitken and S Pattamatta and ZX Wu and ZG Yu and DJ Srolovitz and PK Liaw and YW Zhang, MATERIALS TODAY, 65, 14-25 (2023). (DOI: 10.1016/j.mattod.2023.03.009) (abstract)

Insights into the solubility of H2 in various polyethylene matrices at high pressure: A coarse-grained MC/MD study, JW Zhao and XF Li and XG Wang and Q Zhang and QQ Yang and H Yin and SJ Zhang and CJ Wu, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 48, 19619-19632 (2023). (DOI: 10.1016/j.ijhydene.2023.02.026) (abstract)

Molecular dynamics study of primary damage in the near-surface region in nickel, M Fullarton and G Nandipati and DJ Senor and AM Casella and R Devanathan, JOURNAL OF NUCLEAR MATERIALS, 583, 154514 (2023). (DOI: 10.1016/j.jnucmat.2023.154514) (abstract)

Characterization and Simulation of Nanoscale Catastrophic Failure of Metal/Ceramic Interfaces, XQ Fu and LH Liang and YG Wei, ACS OMEGA, 8, 20313-20322 (2023). (DOI: 10.1021/acsomega.2c07953) (abstract)

Mechanism of structural colors in binary mixtures of nanoparticle-based supraballs, CM Heil and A Patil and B Vanthournout and S Singla and M Bleuel and JJ Song and ZY Hu and NC Gianneschi and MD Shawkey and SK Sinha and A Jayaraman and A Dhinojwala, SCIENCE ADVANCES, 9, eadf2859 (2023). (DOI: 10.1126/sciadv.adf2859) (abstract)

Electrons Surf Phason Waves in Moire Bilayers, I Maity and AA Mostofi and J Lischner, NANO LETTERS, 23, 4870-4875 (2023). (DOI: 10.1021/acs.nanolett.3c00490) (abstract)

Molecular Dynamics Simulation of Solution Strengthening of Si and Cu Atoms in Aluminum Alloy, SN Kong and JY Li and Z Zhang, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 260 (2023). (DOI: 10.1002/pssb.202300108) (abstract)

Nanostars planarity modulates the rheology of DNA hydrogels, YAG Fosado, SOFT MATTER, 19, 4820-4828 (2023). (DOI: 10.1039/d2sm00221c) (abstract)

Neural-Network Potential Simulation of Defect Formation Induced by Knock-On Irradiation Damage in GaN, CZ Song and LL Jiang and YN Wu and SY Chen, ADVANCED ELECTRONIC MATERIALS, 9 (2023). (DOI: 10.1002/aelm.202300158) (abstract)

Fabricating strong and tough aramid fibers by small addition of carbon nanotubes, JJ Luo and YY Wen and XZ Jia and XD Lei and ZF Gao and MQ Jian and ZH Xiao and LY Li and JW Zhang and T Li and HL Dong and XQ Wu and EL Gao and K Jiao and J Zhang, NATURE COMMUNICATIONS, 14, 3019 (2023). (DOI: 10.1038/s41467-023-38701-4) (abstract)

Compact A15 Frank-Kasper nano-phases at the origin of dislocation loops in face-centred cubic metals, AM Goryaeva and C Domain and A Chartier and A Dezaphie and TD Swinburne and K Ma and M Loyer-Prost and J Creuze and MC Marinica, NATURE COMMUNICATIONS, 14, 3003 (2023). (DOI: 10.1038/s41467-023-38729-6) (abstract)

The Effect of Oxygen Vacancies on the Diffusion Characteristics of Zn(II) Ions in the Perovskite SrTiO3 Layer: A Computational Study, YN Ahn, MATERIALS, 16, 3957 (2023). (DOI: 10.3390/ma16113957) (abstract)

Effect of composition and temperature on microstructure and thermophysical properties of LiCl-CaCl2 molten salt based on machine learning potentials, Y Xie and M Bu and Y Zhang and GM Lu, JOURNAL OF MOLECULAR LIQUIDS, 383, 122112 (2023). (DOI: 10.1016/j.molliq.2023.122112) (abstract)

Carbon honeycomb structure with high axial thermal transport and strong robustness, WJ Ren and S Lu and CQ Yu and J He and J Chen, RARE METALS, 42, 2679-2687 (2023). (DOI: 10.1007/s12598-023-02314-z) (abstract)

Role of Mutual Diffusion in the Dissolution Behavior of One Primary Bulk Gas Nanobubble in Liquid: A Molecular Dynamics Study, YH Li and LW Zhang and BL Wang, LANGMUIR, 39, 7684-7693 (2023). (DOI: 10.1021/acs.langmuir.3c00484) (abstract)

Molecular dynamics simulation of dislocation network formation and tensile properties of graphene/TiAl-layered composites, TH Gao and H He and YT Liu and ZT Bian and Q Chen and Q Xie and YC Liang and QQ Xiao, SURFACES AND INTERFACES, 39, 102983 (2023). (DOI: 10.1016/j.surfin.2023.102983) (abstract)

Scaling Perspective on Dynamics of Nanoparticles in Polymers: Length- and Time-Scale Dependent Nanoparticle-Polymer Coupling, T Ge, MACROMOLECULES, 56, 3809-3837 (2023). (DOI: 10.1021/acs.macromol.3c00260) (abstract)

Configuration defects-induced energy loss of a self-shrinking nanonetwork under cyclic biaxial stretching-shrinking, ZX Zhang and K Cai and L Wang, COMPUTATIONAL MATERIALS SCIENCE, 227, 112280 (2023). (DOI: 10.1016/j.commatsci.2023.112280) (abstract)

A combined experimental and molecular dynamic studies of curing of shape memory lignin-liquid crystalline elastomeric composites, P Prathumrat and M Nikzad and Z Shireen and E Hajizadeh and I Sbarski, COMPOSITES SCIENCE AND TECHNOLOGY, 240, 110099 (2023). (DOI: 10.1016/j.compscitech.2023.110099) (abstract)

Flexible solar cells based on foldable silicon wafers with blunted edges, WZ Liu and YJ Liu and ZQ Yang and CQ Xu and XD Li and SL Huang and JH Shi and JL Du and AJ Han and YH Yang and GN Xu and J Yu and JJ Ling and J Peng and LP Yu and B Ding and Y Gao and K Jiang and ZF Li and YC Yang and ZJ Li and SH Lan and HX Fu and B Fan and YY Fu and W He and FR Li and X Song and YN Zhou and Q Shi and GY Wang and L Guo and JX Kang and XB Yang and DD Li and ZC Wang and J Li and S Thoroddsen and R Cai and FH Wei and GQ Xing and Y Xie and XC Liu and LP Zhang and FY Meng and ZF Di and ZX Liu, NATURE, 617, 717-+ (2023). (DOI: 10.1038/s41586-023-05921-z) (abstract)

A molecular investigation on the mechanism of co-pyrolysis of ammonia and biodiesel surrogates, ZH Xing and C Chen and X Jiang, ENERGY CONVERSION AND MANAGEMENT, 289, 117164 (2023). (DOI: 10.1016/j.enconman.2023.117164) (abstract)

mdapy: A flexible and efficient analysis software for molecular dynamics simulations, YC Wu and JL Shao, COMPUTER PHYSICS COMMUNICATIONS, 290, 108764 (2023). (DOI: 10.1016/j.cpc.2023.108764) (abstract)

Probing neck growth mechanisms and tensile properties of sintered multi-nanoparticle Al-Cu systems via MD simulation, A Abedini and A Malti and A Kardani and A Montazeri, ADVANCED POWDER TECHNOLOGY, 34, 104084 (2023). (DOI: 10.1016/j.apt.2023.104084) (abstract)

The strong hardening effect of Re segregation on edge dislocation lines in W, MI Pascuet and JR Fernández and N Castin and G Bonny, COMPUTATIONAL MATERIALS SCIENCE, 227, 112267 (2023). (DOI: 10.1016/j.commatsci.2023.112267) (abstract)

Local structural power exponent as an indicator of elastic heterogeneity in glasses, XR Wei and WH Wang and PF Guan, PHYSICAL REVIEW B, 107, 174207 (2023). (DOI: 10.1103/PhysRevB.107.174207) (abstract)

Study of wetting promotion mechanism of Sn/Cu interface assisted by ultrasonic vibration from molecular dynamics simulation and experiments, WS Bian and XG Chen and WB Guo and HT Xue and CX Chen and C Fan and AH Li and YR Hu, MATERIALS TODAY COMMUNICATIONS, 35, 106285 (2023). (DOI: 10.1016/j.mtcomm.2023.106285) (abstract)

Effect of surface wettability on specific heat capacity of nano- confined liquid, AKMM Morshed and P Das and ZAR Bhuiyan, JOURNAL OF MOLECULAR LIQUIDS, 383, 122115 (2023). (DOI: 10.1016/j.molliq.2023.122115) (abstract)

Solid-liquid phase transition inside van der Waals nanobubbles: an atomistic perspective, M Korneva and P Zhilyaev, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 18788-18796 (2023). (DOI: 10.1039/d3cp01285a) (abstract)

Molecular dynamics study on the adsorption of radioactive ions by geopolymers, YM Tu and TF Wang and RJ Wen and J Cao and MX Fang and C Wang and G Sas and L Elfgren, ADVANCES IN CEMENT RESEARCH (2023). (DOI: 10.1680/jadcr.22.00085) (abstract)

Molecular dynamics study on the transport of water molecules and chloride ions in graphene oxide-modified cement composites, Y Chen and WJ Zhang and LL Zhen and GH Li, COMPOSITE INTERFACES, 30, 1343-1361 (2023). (DOI: 10.1080/09276440.2023.2215627) (abstract)

Unraveling the Atomic-scale Mechanism of Phase Transformations and Structural Evolutions during (de)Lithiation in Si Anodes, FJ Fu and XX Wang and LF Zhang and JH Chen and B Xu and CY Ouyang and SZ Xu and FZ Dai and E Weinan, ADVANCED FUNCTIONAL MATERIALS (2023). (DOI: 10.1002/adfm.202303936) (abstract)

Design single-stranded DNA aptamer of cluster of differentiation 47 protein by stochastic tunnelling-basin hopping-discrete molecular dynamics method, HW Yang and SP Ju and YT Hsieh and YC Yang, JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2023). (DOI: 10.1080/07391102.2023.2217511) (abstract)

Structure formation by electrostatic interactions in strongly coupled medium, M Yadav and P Deshwal and S Maity and A Das, PHYSICAL REVIEW E, 107, 055214 (2023). (DOI: 10.1103/PhysRevE.107.055214) (abstract)

Nuclear spin relaxation in aqueous paramagnetic ion solutions, DA Faux and Ö Istók and AA Rahaman and PJ McDonald and E McKiernan and DF Brougham, PHYSICAL REVIEW E, 107, 054605 (2023). (DOI: 10.1103/PhysRevE.107.054605) (abstract)

Atomistic Simulation of Physical Vapor Deposition of Optical Thin Films, FV Grigoriev and VB Sulimov, NANOMATERIALS, 13, 1717 (2023). (DOI: 10.3390/nano13111717) (abstract)

Lithium crystallization at solid interfaces, MH Yang and YS Liu and YF Mo, NATURE COMMUNICATIONS, 14, 2986 (2023). (DOI: 10.1038/s41467-023-38757-2) (abstract)

Atomistic simulation study of the structure, segregation and stability of grain boundaries in the U-Zr metallic fuel, IC Njifon and E Torres, JOURNAL OF NUCLEAR MATERIALS, 583, 154505 (2023). (DOI: 10.1016/j.jnucmat.2023.154505) (abstract)

MultiSOM: Multi-layer Self Organizing Maps for local structure identification in crystalline structures, F Aquistapace and N Amigo and JF Troncoso and O Deluigi and EM Bringa, COMPUTATIONAL MATERIALS SCIENCE, 227, 112263 (2023). (DOI: 10.1016/j.commatsci.2023.112263) (abstract)

Temperature dependence of mechanical properties and defect formation mechanisms in 3C-SiC: A molecular dynamics study, K Nishimura and K Saitoh, COMPUTATIONAL MATERIALS SCIENCE, 227, 112281 (2023). (DOI: 10.1016/j.commatsci.2023.112281) (abstract)

DNA Nanopore-Tethered Gold Needle Electrodes for Channel Current Recording, S Ikarashi and H Akai and H Koiwa and Y Izawa and J Takahashi and T Mabuchi and K Shoji, ACS NANO, 17, 10598-10607 (2023). (DOI: 10.1021/acsnano.3c01565) (abstract)

Development of a Reactive Force Field for Simulating Photoinitiated Acrylate Polymerization, YH Huang and JJ Karnes and M Shusteff and R Faller, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 5094-5101 (2023). (DOI: 10.1021/acs.jpcb.2c09117) (abstract)

Deep insights into interaction behaviour and material removal of β-SiC wafer in nanoscale polishing, TT Do and TH Fang, TRIBOLOGY INTERNATIONAL, 186, 108639 (2023). (DOI: 10.1016/j.triboint.2023.108639) (abstract)

A multiscale framework for atomistic-continuum transition in nano- powder compaction process using a cap plasticity model, AR Khoei and H Mofatteh and AR Sameti, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 255, 108482 (2023). (DOI: 10.1016/j.ijmecsci.2023.108482) (abstract)

Coalescence of Sessile Polymer Droplets: A Molecular Dynamics Study, S Arbabi and PE Theodorakis, MACROMOLECULAR THEORY AND SIMULATIONS, 32 (2023). (DOI: 10.1002/mats.202300017) (abstract)

Crystallographic-orientation-dependent unconventional twinning pathway at the crack tip of body-centered cubic tantalum, GB Wei and HX Xie and GH Lu, PHILOSOPHICAL MAGAZINE, 103, 1442-1452 (2023). (DOI: 10.1080/14786435.2023.2215549) (abstract)

Thermal conductivity tensor of β-HMX as a function of pressure and temperature from equilibrium molecular dynamics simulations, A Pereverzev and T Sewell, PROPELLANTS EXPLOSIVES PYROTECHNICS, 48 (2023). (DOI: 10.1002/prep.202200345) (abstract)

Model for Humidity-Mediated Diffusion on Aluminum Surfaces and Its Role in Accelerating Atmospheric Aluminum Corrosion, JA Scher and SE Weitzner and Y Hao and TW Heo and ST Castonguay and S Aubry and SA Carroll and MP Kroonblawd, ACS APPLIED MATERIALS & INTERFACES, 15, 28716-28730 (2023). (DOI: 10.1021/acsami.3c02327) (abstract)

Water Adsorption on Kaolinite Basal and Edge Surfaces, HH Zhang and J Wu and C Zhang and Y Dong, LANGMUIR, 39, 7539-7547 (2023). (DOI: 10.1021/acs.langmuir.2c03282) (abstract)

Code modernization strategies for short-range non-bonded molecular dynamics simulations, J Vance and ZH Xu and N Tretyakov and T Stuehn and M Rampp and S Eibl and C Junghans and A Brinkmann, COMPUTER PHYSICS COMMUNICATIONS, 290, 108760 (2023). (DOI: 10.1016/j.cpc.2023.108760) (abstract)

Multi-scale simulation study on the evolution of stress waves and dislocations in Ti alloy during laser shock peening processing, C Gu and MH Su and ZH Tian and JH Zhao and YJ Wang, OPTICS AND LASER TECHNOLOGY, 165, 109629 (2023). (DOI: 10.1016/j.optlastec.2023.109629) (abstract)

Deciphering the Anomalous Acidic Tendency of Terminal Water at Rutile(110)-Water Interfaces, YB Zhuang and J Cheng, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 10532-10540 (2023). (DOI: 10.1021/acs.jpcc.3c01870) (abstract)

Asphaltene aggregation under the influence of structural features and interaction energies: Combination of quantum mechanical and molecular dynamics approaches, MV Dastjerdi and H Sayahi and A Koochaki and Z Jamshidi, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 671, 131660 (2023). (DOI: 10.1016/j.colsurfa.2023.131660) (abstract)

Could an amorphous binder Co phase improve the mechanical properties of WC-Co? A study of molecular dynamics simulation, DM Peng and N Jin and EG Leng and Y Liu and JW Ye and PT Li, RSC ADVANCES, 13, 15737-15746 (2023). (DOI: 10.1039/d3ra01484c) (abstract)

Solid solution softening in single crystalline metal nanowires studied by atomistic simulations, ZY Zhang and C Deng, PHYSICAL REVIEW MATERIALS, 7, 053611 (2023). (DOI: 10.1103/PhysRevMaterials.7.053611) (abstract)

Globular Proteins and Where to Find Them within a Polymer Brush-A Case Study, AA Galata and M Kröger, POLYMERS, 15, 2407 (2023). (DOI: 10.3390/polym15102407) (abstract)

The Interaction between Mg17Al12 Precipitate and {10-12} Twin in Mg-Al Alloy: A Molecular Dynamics Simulation Study, CL Xu and L Yuan and HD Fan, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE (2023). (DOI: 10.1007/s11665-023-08314-5) (abstract)

Molecular dynamics simulation on phase transition behaviors of R410A liquid film over solid copper surface, XW Lin and XG Zhu and ZF Zhou and H Zhu and NY Ben and XD Wang and WW Xu, JOURNAL OF MOLECULAR LIQUIDS, 383, 122044 (2023). (DOI: 10.1016/j.molliq.2023.122044) (abstract)

Molecular dynamics studies of sluggish grain boundary diffusion in equiatomic FeNiCrCoCu high-entropy alloy, A Seoane and D Farkas and XM Bai, JOURNAL OF MATERIALS SCIENCE, 58, 8845-8861 (2023). (DOI: 10.1007/s10853-023-08568-3) (abstract)

The Local Electronic Structure of Supercritical CO2 from X-ray Raman Spectroscopy and Atomistic-Scale Modeling, P Muhunthan and OP Mellone and T Kroll and D Sokaras and M Ihme, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 4955-4961 (2023). (DOI: 10.1021/acs.jpclett.3c00668) (abstract)

Importance of surface morphology on secondary electron emission: a case study of Cu covered with carbon, carbon pairs, or graphitic-like layers, L Diaz and A Karkash and S Alsharari and RP Joshi and E Schamiloglu and M Sanati, SCIENTIFIC REPORTS, 13, 8260 (2023). (DOI: 10.1038/s41598-023-34721-8) (abstract)

Data-driven prediction of complex crystal structures of dense lithium, XY Wang and ZY Wang and PY Gao and CQ Zhang and J Lv and H Wang and HF Liu and YC Wang and YM Ma, NATURE COMMUNICATIONS, 14, 2924 (2023). (DOI: 10.1038/s41467-023-38650-y) (abstract)

Robust microscale structural superlubricity between graphite and nanostructured surface, XY Huang and TF Li and J Wang and K Xia and ZP Tan and DL Peng and XJ Xiang and B Liu and M Ma and QS Zheng, NATURE COMMUNICATIONS, 14, 2931 (2023). (DOI: 10.1038/s41467-023-38680-6) (abstract)

Decoding the phonon transport of structural lubrication at silicon/silicon interface, Y Dong and YS Ding and ZY Rui and FM Lian and Y Tao and WB Hui and R Fu, NANOTECHNOLOGY, 34, 215704 (2023). (DOI: 10.1088/1361-6528/acbe48) (abstract)

Micron-Thick Interlocked Carbon Nanotube Films with Excellent Impact Resistance via Micro-Ballistic Impact, KL Xiao and PF Zhang and DM Hu and CG Huang and XQ Wu, SMALL, 19 (2023). (DOI: 10.1002/smll.202302403) (abstract)

High energy vibrational excitations of nitromethane in liquid water, AJ Romero and C Calero and EL Sibert and R Rey, JOURNAL OF CHEMICAL PHYSICS, 158, 194501 (2023). (DOI: 10.1063/5.0147459) (abstract)

Diffusion of knots in nanochannel-confined DNA molecules, RF Mao and KD Dorfman, JOURNAL OF CHEMICAL PHYSICS, 158, 194901 (2023). (DOI: 10.1063/5.0151025) (abstract)

On the equivalence of the hybrid particle-field and Gaussian core models, M Ledum and S Sen and SL Bore and M Cascella, JOURNAL OF CHEMICAL PHYSICS, 158, 194902 (2023). (DOI: 10.1063/5.0145142) (abstract)

Further cautionary tales on thermostatting in molecular dynamics: Energy equipartitioning and non-equilibrium processes in gas-phase simulations, R Halonen and I Neefjes and B Reischl, JOURNAL OF CHEMICAL PHYSICS, 158, 194301 (2023). (DOI: 10.1063/5.0148013) (abstract)

Coarse-grained modeling of zeolitic imidazolate framework-8 using MARTINI force fields, CMS Alvares and G Maurin and R Semino, JOURNAL OF CHEMICAL PHYSICS, 158, 194107 (2023). (DOI: 10.1063/5.0145924) (abstract)

Grain boundary serration tuning and its effect on hot workability of a wrought superalloy, TW Chen and PT Wang and YC Kang and BC Wu and NT Tsou and U Glatzel and S Gorsse and AC Yeh, JOURNAL OF ALLOYS AND COMPOUNDS, 960, 170620 (2023). (DOI: 10.1016/j.jallcom.2023.170620) (abstract)

Reactive molecular dynamics simulations of lysozyme desorption under Ar cluster impact, S Bertolini and A Delcorte, APPLIED SURFACE SCIENCE, 631, 157487 (2023). (DOI: 10.1016/j.apsusc.2023.157487) (abstract)

Rapid boiling of ultra-thin liquid argon film on patterned wettability surface with nanostructure: A molecular dynamics investigation, ZY Liu and ZY Liu and RK Liu, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 192, 108424 (2023). (DOI: 10.1016/j.ijthermalsci.2023.108424) (abstract)

The morphology of dryout nanofluid droplet and underlying mechanisms based on coarse-grained molecular dynamic simulations, X Jin and RJ Wang and LZ Huang and C Shao, JOURNAL OF MOLECULAR LIQUIDS, 383, 122064 (2023). (DOI: 10.1016/j.molliq.2023.122064) (abstract)

Developing a variable charge potential for Hf/Nb/Ta/Ti/Zr/O system via machine learning global optimization, YH Wu and WS Yu and SP Shen, MATERIALS & DESIGN, 230, 111999 (2023). (DOI: 10.1016/j.matdes.2023.111999) (abstract)

Uncovering stress fields and defects distributions in graphene using deep neural networks, MAN Dewapriya and RKND Rajapakse and WPS Dias, INTERNATIONAL JOURNAL OF FRACTURE, 242, 107-127 (2023). (DOI: 10.1007/s10704-023-00704-z) (abstract)

Generalizability of functional forms for interatomic potential models discovered by symbolic regression, A Hernandez and T Mueller, PHYSICAL REVIEW MATERIALS, 7, 053804 (2023). (DOI: 10.1103/PhysRevMaterials.7.053804) (abstract)

Atomistic investigation on radiation-induced segregation in W-Re alloy under cumulative flux irradiation: A hybrid simulation with MD and VC- SGC-MC, ML Zhang and Y Huang and ZX Liu and JY Sun and F Gao and HB Zhou and HQ Deng, JOURNAL OF NUCLEAR MATERIALS, 583, 154520 (2023). (DOI: 10.1016/j.jnucmat.2023.154520) (abstract)

Structuring thermal transport in pristine graphene with h-BN nanorings, D Tan and M Willatzen and J Christensen, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 180, 111414 (2023). (DOI: 10.1016/j.jpcs.2023.111414) (abstract)

Uniaxial deformation of nanowires in 16 refractory multi-principal element alloys, SZ Xu and A Al Mamun and S Mu and YQ Su, JOURNAL OF ALLOYS AND COMPOUNDS, 959, 170556 (2023). (DOI: 10.1016/j.jallcom.2023.170556) (abstract)

Mechanism of CO2 enhanced oil recovery in kerogen pores and CO2 sequestration in shale: A molecular dynamics simulation study, HG Sui and FY Zhang and L Zhang and ZQ Wang and SL Yuan and DS Wang and YD Wang, FUEL, 349, 128692 (2023). (DOI: 10.1016/j.fuel.2023.128692) (abstract)

Atomistic simulation for initiation of crystal slip deformation from surface of nanoscale copper single-crystal nanowires, E Kawai and A Kubo and Y Umeno, COMPUTATIONAL MATERIALS SCIENCE, 226, 112246 (2023). (DOI: 10.1016/j.commatsci.2023.112246) (abstract)

Pursuing colloidal diamonds, L Baran and D Tarasewicz and DM Kaminski and W Rzysko, NANOSCALE, 15, 10623-10633 (2023). (DOI: 10.1039/d3nr01771k) (abstract)

Engineering twin boundaries for enhancing strength and ductility of thermoelectric semiconductor PbTe, M Huang and PC Zhai and SI Morozov and WA Goddard and GD Li and QJ Zhang, JOURNAL OF ALLOYS AND COMPOUNDS, 959, 170429 (2023). (DOI: 10.1016/j.jallcom.2023.170429) (abstract)

Molecular dynamics simulation of twin nucleation and growth in Ni-based superalloys, VV Borovikov and MI Mendelev and TM Smith and JW Lawson, INTERNATIONAL JOURNAL OF PLASTICITY, 166, 103645 (2023). (DOI: 10.1016/j.ijplas.2023.103645) (abstract)

The size effect on filling and phase change behavior of paraffin within carbon nanotube, SY Wu and XY Ma and DQ Peng, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 212, 124266 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124266) (abstract)

Atomistic simulations of defect accumulation and evolution in heavily irradiated titanium for nuclear-powered spacecraft, H Huang and XT Yuan and LJR Ma and JW Lin and GP Zhang and B Cai, NUCLEAR ENGINEERING AND TECHNOLOGY, 55, 2298-2304 (2023). (DOI: 10.1016/j.net.2023.02.033) (abstract)

Molecular Dynamics Investigation of the Pressure Dependence of Glass Formation in a Charged Polymer Melt, ZY Yang and XL Xu and JF Douglas and WS Xu, MACROMOLECULES, 56, 4049-4064 (2023). (DOI: 10.1021/acs.macromol.3c00317) (abstract)

Metal-Organic Frameworks for Water Harvesting: Machine Learning-Based Prediction and Rapid Screening, ZM Zhang and HJ Tang and M Wang and B Lyu and ZY Jiang and JW Jiang, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 11, 8148-8160 (2023). (DOI: 10.1021/acssuschemeng.3c01233) (abstract)

Molecular dynamics simulation of the nano-cutting mechanism of a high- phosphorus NiP coating, H Li and XQ Peng and CL Guan and H Hu, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 24, 8109-8120 (2023). (DOI: 10.1016/j.jmrt.2023.04.257) (abstract)

Effect of indenter radius on mechanical properties of B3-GaN in nanoindentation based on molecular dynamics, YL Li and XJ Yang and JY Deng and NJ Peng, MATERIALS TODAY COMMUNICATIONS, 35, 106134 (2023). (DOI: 10.1016/j.mtcomm.2023.106134) (abstract)

Influence of spin-orbit coupling on the gamma-ray induced attenuation in high-OH silica fibers, CN Singh and XY Liu and BP Uberuaga and SJ Tobin, MATERIALS TODAY COMMUNICATIONS, 35, 106085 (2023). (DOI: 10.1016/j.mtcomm.2023.106085) (abstract)

Dielectric response and polarization mechanism of alkali silicate glasses in gigahertz to terahertz frequency range, K Kanehara and S Urata and S Yasuhara and T Tsurumi and T Hoshina, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 106, 5341-5350 (2023). (DOI: 10.1111/jace.19189) (abstract)

Extreme phonon anharmonicity underpins superionic diffusion and ultralow thermal conductivity in argyrodite Ag8SnSe6, QY Ren and MK Gupta and M Jin and JX Ding and JT Wu and ZW Chen and SQ Lin and O Fabelo and JA Rodríguez- Velamazán and M Kofu and K Nakajima and M Wolf and FF Zhu and JL Wang and ZX Cheng and GH Wang and X Tong and YZ Pei and O Delaire and J Ma, NATURE MATERIALS, 22, 999-+ (2023). (DOI: 10.1038/s41563-023-01560-x) (abstract)

Competition between Hydration Shell and Ordered Water Chain Induces Thickness-Dependent Desalination Performance in Carbon Nanotube Membrane, SY Liu and LY Wang and J Xia and RJ Wang and C Tang and CY Wang, MEMBRANES, 13, 525 (2023). (DOI: 10.3390/membranes13050525) (abstract)

Sustainability-driven atomistic model for exploring the mechanical properties of low carbon limestone calcined clay cement (LC3), B Yin and G Li and Y Zhang and KM Liew, JOURNAL OF CLEANER PRODUCTION, 412, 137394 (2023). (DOI: 10.1016/j.jclepro.2023.137394) (abstract)

Atomic insight into the combustion behavior of aluminum nanoparticles under mixed atmosphere of H2O, CO2 and O2, ZM Fan and WC Zhang and Y Shu and PJ Liu and AM Pang and W Ao, ACTA ASTRONAUTICA, 210, 151-161 (2023). (DOI: 10.1016/j.actaastro.2023.05.024) (abstract)

Simulations on the oxidation of Al-Mg alloy nanoparticles using the ReaxFF reactive force field, L Song and TC Zhang and Y Zhang and BC Chen and M Wu and SQ Zhou and Z Mei, MATERIALS TODAY COMMUNICATIONS, 35, 106180 (2023). (DOI: 10.1016/j.mtcomm.2023.106180) (abstract)

Deformation and failure processes of Na-montmorillonite under uniaxial compressive strain condition via molecular dynamic method, DB Li and GZ Li and ZT Bai and ZF Han and W Lu, MATERIALS TODAY COMMUNICATIONS, 35, 106132 (2023). (DOI: 10.1016/j.mtcomm.2023.106132) (abstract)

Mechanical behavior of monolayer MoS2 films with arrayed dislocation defects, PS Zhao and J Wang and ZQ Wang and M Nie, RESULTS IN PHYSICS, 49, 106514 (2023). (DOI: 10.1016/j.rinp.2023.106514) (abstract)

RETRACTION: Ordered self-assembly of DNA-modified nanoparticles in salt solutions (Retraction of Vol 382, Pg 607, 1996), QY Yu and JW Chen and DJ Shi and MQ Chen, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 671, 131669 (2023). (DOI: 10.1016/j.colsurfa.2023.131669) (abstract)

Tuning the lattice thermal conductivity of Sb2Te3 by Cr doping: a deep potential molecular dynamics study, P Zhang and WK Liao and ZY Zhu and M Qin and ZH Zhang and D Jin and Y Liu and ZY Wang and ZH Lu and R Xiong, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 15422-15432 (2023). (DOI: 10.1039/d3cp00999h) (abstract)

Anisotropic rheology and friction of suspended graphene, A Mescola and A Silva and A Khosravi and A Vanossi and E Tosatti and S Valeri and G Paolicelli, PHYSICAL REVIEW MATERIALS, 7, 054007 (2023). (DOI: 10.1103/PhysRevMaterials.7.054007) (abstract)

Asymmetry in core structure and mobility of basal dislocations in a Ti3SiC2 MAX phase: An atomistic study with machine-learned force fields, R Hossain and H Kimizuka and S Ogata, PHYSICAL REVIEW MATERIALS, 7, 053608 (2023). (DOI: 10.1103/PhysRevMaterials.7.053608) (abstract)

Evolution of shear amorphization in superhard cubic silicon carbide, B Jeong and YD Shen and XD Wang and Q An and KM Reddy, SCRIPTA MATERIALIA, 234, 115561 (2023). (DOI: 10.1016/j.scriptamat.2023.115561) (abstract)

Investigating the thermal behavior of aluminum-oxygen mixture in the presence of Cu walls by molecular dynamics simulation, HH Cheng and MM Razzaghi and E Akhondi, ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS, 153, 146-151 (2023). (DOI: 10.1016/j.enganabound.2023.05.021) (abstract)

Degradation of fiber/matrix interface under various environmental and loading conditions: Insights from molecular simulations, RD Wu and XQ Wang and DY Zhao and JA Hou and C Wu and D Lau and LH Tam, CONSTRUCTION AND BUILDING MATERIALS, 390, 131101 (2023). (DOI: 10.1016/j.conbuildmat.2023.131101) (abstract)

Electric field-facilitated dehumidification of natural gas through nanochannels, YX Xu and YS Yan and SL Liu and JB Xu and C Yang, CHEMICAL ENGINEERING SCIENCE, 277, 118867 (2023). (DOI: 10.1016/j.ces.2023.118867) (abstract)

Adsorption behavior of long-chain perfluoroalkyl substances on hydrophobic surface: A combined molecular characterization and simulation study, TM Mohona and ZJ Ye and N Dai and PC Nalam, WATER RESEARCH, 239, 120074 (2023). (DOI: 10.1016/j.watres.2023.120074) (abstract)

The nature of dynamic local order in CH3NH3PbI3 and CH3NH3PbBr3, NJ Weadock and TC Hemamala and JA Vigil and A Gold-Parker and IC Smith and B Ahammed and MJ Krogstad and F Ye and D Voneshen and PM Gehring and AM Rappe and HG Steinrück and E Ertekin and HI Karunadasa and D Reznik and MF Toney, JOULE, 7 (2023). (DOI: 10.1016/j.joule.2023.03.017) (abstract)

Horizontally Asymmetric Nanochannels of Graphene Oxide Membranes for Efficient Osmotic Energy Harvesting, KR Bang and C Kwon and H Lee and S Kim and ES Cho, ACS NANO, 17, 10000-10009 (2023). (DOI: 10.1021/acsnano.2c11975) (abstract)

First-Principles-Based Machine Learning Models for Phase Behavior and Transport Properties of CO2, R Mathur and MC Muniz and SW Yue and R Car and AZ Panagiotopoulos, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 4562-4569 (2023). (DOI: 10.1021/acs.jpcb.3c00610) (abstract)

An experimental and computational design low-modulus (HfNbTa)1-xTix multiprinciple elemental alloys with super formability for biomedical applications, ZP Sun and K Xiong and CC Jin and SM Zhang and L Guo and HJ Wu and JJ He and L Wu and KC Wang and YW Wang and Y Mao, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 876, 145137 (2023). (DOI: 10.1016/j.msea.2023.145137) (abstract)

Time-Dependent Material Properties of Aging Biomolecular Condensates from Different Viscoelasticity Measurements in Molecular Dynamics Simulations, AR Tejedor and R Collepardo-Guevara and J Ramírez and JR Espínosa, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 4441-4459 (2023). (DOI: 10.1021/acs.jpcb.3c01292) (abstract)

Miscibility and exchange chemical potential of ring polymers in symmetric ring-ring blends, T Ohkuma and K Hagita and T Murashima and T Deguchi, SOFT MATTER, 19, 3818-3827 (2023). (DOI: 10.1039/d3sm00108c) (abstract)

Nano-Biotechnology and Challenges of Drug Delivery System in Cancer Treatment Pathway: Review Article, E Asadipour and M Asgari and P Mousavi and T Piri-Gharaghie and G Ghajari and A Mirzaie, CHEMISTRY & BIODIVERSITY, 20 (2023). (DOI: 10.1002/cbdv.202201072) (abstract)

Scratching a soft layer above a hard substrate, IA Alhafez and M Kopnarski and HM Urbassek, PHILOSOPHICAL MAGAZINE, 103, 1411-1422 (2023). (DOI: 10.1080/14786435.2023.2212983) (abstract)

Insights into the carbonization mechanism of PAN-derived carbon precursor fibers and establishment of a kinetics-driven accelerated reaction template for atomistic simulation, PC Shi and YD Zhu and HB Xu and C Yan and D Liu and LY Yue and G Chen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 13946-13965 (2023). (DOI: 10.1039/d2cp05196f) (abstract)

Quadruple H-Bonding and Polyrotaxanes Dual Cross-linking Supramolecular Elastomer for High Toughness and Self-healing Conductors, Q Jin and RC Du and H Tang and Y Zhao and WS Peng and YY Li and J Zhang and TS Zhu and XX Huang and DS Kong and YC He and TW Bao and DS Kong and XL Wang and R Wang and QH Zhang and XD Jia, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 62 (2023). (DOI: 10.1002/anie.202305282) (abstract)

Ring structural transitions in strongly coupled dusty plasmas, V Dharodi and E Kostadinova, PHYSICAL REVIEW E, 107, 055208 (2023). (DOI: 10.1103/PhysRevE.107.055208) (abstract)

Effect of texture on 4H-SiC substrate surface on film growth: A molecular dynamics study, LH Xue and G Feng and G Wu and B Gao and R Li and S Liu, VACUUM, 214, 112180 (2023). (DOI: 10.1016/j.vacuum.2023.112180) (abstract)

Fatigue tolerance of nanostructured Cu/interlayer bilayers: Tuned by heterogeneous interface, Y Xia and ZC Xie and JD Zuo and K Wu and XH Yao and G Liu and J Sun, SCRIPTA MATERIALIA, 234, 115563 (2023). (DOI: 10.1016/j.scriptamat.2023.115563) (abstract)

Short- and medium-range structure synergistically control fracture toughness of densified aluminoborate glasses, EJ Pedersen and T To and SS Sorensen and R Christensen and JFS Christensen and LR Jensen and M Bockowski and OV Magdysyuk and M Diaz-Lopez and YZ Yue and MM Smedskjaer, PHYSICAL REVIEW MATERIALS, 7, 053607 (2023). (DOI: 10.1103/PhysRevMaterials.7.053607) (abstract)

Temperature-dependent anomalous viscosity of aqueous solutions of imidazolium-based ionic liquids, D Kaushik and P Hitaishi and A Kumar and D Sen and SM Kamil and SK Ghosh, SOFT MATTER, 19, 5674-5683 (2023). (DOI: 10.1039/d3sm00333g) (abstract)

Single-shot forward and inverse hierarchical architected materials design for nonlinear mechanical properties using an Attention-Diffusion model, AJ Lew and MJ Buehler, MATERIALS TODAY, 64, 10-20 (2023). (DOI: 10.1016/j.mattod.2023.03.007) (abstract)

Cylindrical droplet of aqueous ionic liquids on smooth and pillared graphite surface: A molecular dynamics study, D Chakraborty and S Bhattacharjee and S Khan, CHEMICAL ENGINEERING SCIENCE, 277, 118812 (2023). (DOI: 10.1016/j.ces.2023.118812) (abstract)

Shear viscosity coefficient of dilute gases via the ANC2s interaction potential, JA Moreno-Razo and J Munguía-Valadez and EJ Sambriski and J López-Lemus and B Ibarra-Tandi, JOURNAL OF MOLECULAR LIQUIDS, 383, 122012 (2023). (DOI: 10.1016/j.molliq.2023.122012) (abstract)

Can homogeneous nucleation resolve the inner core nucleation paradox?, AJ Wilson and D Alfè and AM Walker and CJ Davies, EARTH AND PLANETARY SCIENCE LETTERS, 614, 118176 (2023). (DOI: 10.1016/j.epsl.2023.118176) (abstract)

Thermal Conductivity Enhancement of Graphene/Epoxy Nanocomposites by Reducing Interfacial Thermal Resistance, BC Wang and W Shao and Q Cao and Z Cui, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 10282-10290 (2023). (DOI: 10.1021/acs.jpcc.3c00764) (abstract)

Effect of Intragranular Solute Atom Segregation on the Mechanical Properties of the Ni-Co Alloy, XF Lu and X Yang and W Zhang and X Guo and JQ Ren and HT Xue and FL Tang, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 9717-9724 (2023). (DOI: 10.1021/acs.jpcc.3c01720) (abstract)

Machine Learning Predictions of Simulated Self-Diffusion Coefficients for Bulk and Confined Pure Liquids, CJ Leverant and JA Greathouse and JA Harvey and TM Alam, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 3054-3062 (2023). (DOI: 10.1021/acs.jctc.2c01040) (abstract)

Prediction of Adsorption and Diffusion of Shale Gas in Composite Pores Consisting of Kaolinite and Kerogen using Molecular Simulation, N Dawass and M Vasileiadis and LD Peristeras and KD Papavasileiou and IG Economou, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 9452-9462 (2023). (DOI: 10.1021/acs.jpcc.3c00499) (abstract)

Subclass Effects on Self-Association and Viscosity of Monoclonal Antibodies at High Concentrations, AA Chowdhury and N Manohar and MA Witek and MA Woldeyes and R Majumdar and KK Qian and WD Kimball and SF Xu and A Lanzaro and TM Truskett and KP Johnston, MOLECULAR PHARMACEUTICS, 20, 2991-3008 (2023). (DOI: 10.1021/acs.molpharmaceut.3c00023) (abstract)

Molecular Dynamics Simulation of the Influence of External Electric Fields on the Glass Transition Temperature of the Ionic Liquid 1-Ethyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide, FC Esteva and Y Zhang and Y Colón and EJ Maginn, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 4623-4632 (2023). (DOI: 10.1021/acs.jpcb.3c00936) (abstract)

Elastemp-A workflow to compute the quasi-harmonic temperature dependent elastic constants of materials, K Balasubramanian and S Manna and SKRS Sankaranarayanan, COMPUTATIONAL MATERIALS SCIENCE, 226, 112223 (2023). (DOI: 10.1016/j.commatsci.2023.112223) (abstract)

Using Raman Spectroscopy and Molecular Dynamics to Study Conformation Changes of Sodium Lauryl Ether Sulfate Molecules, RL Hendrikse and AE Bayly and PK Jimack and XJ Lai, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 4676-4686 (2023). (DOI: 10.1021/acs.jpcb.3c02022) (abstract)

Thermal transport in kinked nanowires through simulation, AN Robillard and GW Gibson and R Meyer, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 14, 586-602 (2023). (DOI: 10.3762/bjnano.14.49) (abstract)

Thermal Expansion and Thermal Conductivity of Ni/Graphene Composite: Molecular Dynamics Simulation, RT Murzaev and KA Krylova and JA Baimova, MATERIALS, 16, 3747 (2023). (DOI: 10.3390/ma16103747) (abstract)

Anomalous elasticity and emergent dipole screening in three-dimensional amorphous solids, H Charan and M Moshe and I Procaccia, PHYSICAL REVIEW E, 107, 055005 (2023). (DOI: 10.1103/PhysRevE.107.055005) (abstract)

Crystal structure prediction of quasi-two-dimensional lead halide perovskites, J Ovcar and L Grisanti and B Mladineo and AB Djurisic and J Popovic and I Loncaric, PHYSICAL REVIEW B, 107, 174109 (2023). (DOI: 10.1103/PhysRevB.107.174109) (abstract)

Conductive heat transfer through nanoconfined argon gas: From continuum to free-molecular regime, R Rabani and S Merabia and A Pishevar, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 192, 108391 (2023). (DOI: 10.1016/j.ijthermalsci.2023.108391) (abstract)

On/off switchable interfacial thermal resistance in graphene/fullerene/graphene heterostructures, YX Xue and HS Park and JW Jiang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 212, 124222 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124222) (abstract)

The deep-learning-based evolutionary framework trained by high- throughput molecular dynamics simulations for composite microstructure design, SH Chen and N Xu, COMPOSITE STRUCTURES, 318, 117118 (2023). (DOI: 10.1016/j.compstruct.2023.117118) (abstract)

Effects of neutron irradiation on densities and elastic properties of aggregate-forming minerals in concrete, WP Zhang and H Liu and Y Zhou and KX Liao and Y Huang, NUCLEAR ENGINEERING AND TECHNOLOGY, 55, 2147-2157 (2023). (DOI: 10.1016/j.net.2023.03.021) (abstract)

Predicting evaporation/condensation mass fluxes using a chemical kinetics framework: Pseudo-chemical potential as the activation energy, ZY Song and YS Zhou and LQ Ai and M Chen and M Ma, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 212, 124244 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124244) (abstract)

Colloidal gelation with non-sticky particles, YJ Jiang and R Seto, NATURE COMMUNICATIONS, 14, 2773 (2023). (DOI: 10.1038/s41467-023-38461-1) (abstract)

Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole, MA Codescu and T Kunze and M Weiss and M Brehm and O Kornilov and D Sebastiani and ETJ Nibbering, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 4775-4785 (2023). (DOI: 10.1021/acs.jpclett.3c00595) (abstract)

Characterizing Structure-Dependent TiS2/Water Interfaces Using Deep-Neural-Network-Assisted Molecular Dynamics, LS Li and MFC Andrade and R Car and A Selloni and EA Carter, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 9750-9758 (2023). (DOI: 10.1021/acs.jpcc.2c08581) (abstract)

Power Dependence of the Magnetic Field Effect on Triplet Fusion: A Quantitative Model, R Forecast and EM Gholizadeh and SKK Prasad and S Blacket and PC Tapping and DR McCamey and MJY Tayebjee and DM Huang and JH Cole and TW Schmidt, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 4742-4747 (2023). (DOI: 10.1021/acs.jpclett.3c00919) (abstract)

Molecular Dynamics Simulation of Acetylene Pyrolysis into Fullerenes, ZY Liu and LH Gan, ACTA CHIMICA SINICA, 81, 502-510 (2023). (DOI: 10.6023/A23020026) (abstract)

Fast generation of reliable primary radiation damage of BCC tungsten by sampling molecular dynamics databases, CG Zhang and QR Zheng and YG Li and LM Wei and F Cheng and Z Zeng, NUCLEAR MATERIALS AND ENERGY, 35, 101443 (2023). (DOI: 10.1016/j.nme.2023.101443) (abstract)

Effects of different concentrations of methanol on the decomposition of methane hydrate: insights from molecular dynamics simulations, ZL Liu and D Shi and YX Hei and XL Sun and JQ Chen and QC Lv and X Li and XA Hou and YF Xiao, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 24, 7283-7290 (2023). (DOI: 10.1016/j.jmrt.2023.05.045) (abstract)

Development of thermodynamically consistent machine-learning equations of state: Application to the Mie fluid, G Chaparro and EA Müller, JOURNAL OF CHEMICAL PHYSICS, 158, 184505 (2023). (DOI: 10.1063/5.0146634) (abstract)

A Deep Potential model for liquid-vapor equilibrium and cavitation rates of water, I Sanchez-Burgos and MC Muniz and JR Espinosa and AZ Panagiotopoulos, JOURNAL OF CHEMICAL PHYSICS, 158, 184504 (2023). (DOI: 10.1063/5.0144500) (abstract)

Lightweight and effective tensor sensitivity for atomistic neural networks, M Chigaev and JS Smith and S Anaya and B Nebgen and M Bettencourt and K Barros and N Lubbers, JOURNAL OF CHEMICAL PHYSICS, 158, 184108 (2023). (DOI: 10.1063/5.0142127) (abstract)

Thermal dissipation induced by fast-moving edge dislocations, QL Xiong and T Shimada and T Kitamura, JOURNAL OF APPLIED PHYSICS, 133, 185902 (2023). (DOI: 10.1063/5.0144016) (abstract)

Dynamic surface stress field of the pure liquid-vapor interface subjected to the cyclic loads, ZY Yu and ST Lv and X Zhang and HT Liang and W Xie and Y Yang, JOURNAL OF CHEMICAL PHYSICS, 158, 184701 (2023). (DOI: 10.1063/5.0147044) (abstract)

Anomalous Diffusion of Polyelectrolyte Segments on Supported Charged Lipid Bilayers, S Yu and JQ Zhao and RZ Chu and X Li and GG Wu and XL Meng, ENTROPY, 25, 796 (2023). (DOI: 10.3390/e25050796) (abstract)

Intercalated water-induced hysteretic friction behavior of graphene, h-BN, and MoS2, CC Xu and ZJ Ye and P Egberts, APPLIED SURFACE SCIENCE, 630, 157442 (2023). (DOI: 10.1016/j.apsusc.2023.157442) (abstract)

Mesoscale simulation investigation of droplet impacting behaviors on cylindrical surfaces, CX Xie and J Shi and Y Luo and GW Chu and H Li, CHEMICAL ENGINEERING SCIENCE, 277, 118848 (2023). (DOI: 10.1016/j.ces.2023.118848) (abstract)

Complex phase transitions and phase engineering in the aqueous solution of an isopolyoxometalate cluster, ZD Wang and S Liang and YQ Yang and ZN Liu and XZ Duan and XP Li and TB Liu and HY Zang, NATURE COMMUNICATIONS, 14, 2767 (2023). (DOI: 10.1038/s41467-023-38455-z) (abstract)

Disclose effect and mechanism of external electric field on RP-1 fuel pyrolysis, WJ Zhou and JY Tan and CW Wu and XD Zhao and WX Zhou and L Yang and ZJ Jia, FUEL, 349, 128567 (2023). (DOI: 10.1016/j.fuel.2023.128567) (abstract)

Transition in helium bubble strengthening of copper from quasi-static to dynamic deformation, CR Lear and MR Chancey and R Flanagan and JG Gigax and MT Hoang and DR Jones and H Kim and DT Martinez and BM Morrow and N Mathew and Y Wang and N Li and JR Payton and MB Prime and SJ Fensin, ACTA MATERIALIA, 254, 118987 (2023). (DOI: 10.1016/j.actamat.2023.118987) (abstract)

Understanding the role of surface mechanical properties in SiC surface machining, YH Huang and YQ Zhou and JM Li and FL Zhu, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 163, 107594 (2023). (DOI: 10.1016/j.mssp.2023.107594) (abstract)

Atomistic simulation of tribology behaviors of Ti-based FeCoNiTi high entropy alloy coating during nanoscratching, JQ Ren and W Li and Q Wang and R Yang and Q Gao and JC Li and HT Xue and XF Lu and FL Tang, VACUUM, 213, 112124 (2023). (DOI: 10.1016/j.vacuum.2023.112124) (abstract)

Structural Signatures of Ultrastability in a Deposited Glassformer, F Leoni and F Martelli and CP Royall and J Russo, PHYSICAL REVIEW LETTERS, 130, 198201 (2023). (DOI: 10.1103/PhysRevLett.130.198201) (abstract)

Synergism Effect between Nanofibrillation and Interface Tuning on the Stiffness-Toughness Balance of Rubber-Toughened Polymer Nanocomposites: A Multiscale Analysis, M Zeidi and CB Park and CI Kim, ACS APPLIED MATERIALS & INTERFACES, 15, 24948-24967 (2023). (DOI: 10.1021/acsami.3c04017) (abstract)

Influence of Pore Surface Structure and Contents on Shock-Induced Collapse and Energy Localization, BW Hamilton and TC Germann, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 9887-9895 (2023). (DOI: 10.1021/acs.jpcc.3c01556) (abstract)

Unveiling the mechanisms of motion of synchro-Shockley dislocations in Laves phases, ZC Xie and D Chauraud and A Atila and E Bitzek and S Korte-Kerzel and J Guenole, PHYSICAL REVIEW MATERIALS, 7, 053605 (2023). (DOI: 10.1103/PhysRevMaterials.7.053605) (abstract)

Molecular dynamics study of the effect of rolling process on subsurface strengthening of nickel-based superalloy GH4169 plastic deformation, F Yu and JC Li, MATERIALS TODAY COMMUNICATIONS, 35, 106187 (2023). (DOI: 10.1016/j.mtcomm.2023.106187) (abstract)

Physics-separating artificial neural networks for predicting sputtering and thin film deposition of AlN in Ar/N2 discharges on experimental timescales, T Gergs and T Mussenbrock and J Trieschmann, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 56, 194001 (2023). (DOI: 10.1088/1361-6463/acc07e) (abstract)

Theoretical study of the void collapse and shear band formation mechanism for β-HMX, Y Long and J Chen, PROPELLANTS EXPLOSIVES PYROTECHNICS, 48 (2023). (DOI: 10.1002/prep.202200326) (abstract)

Modeling the high-pressure solid and liquid phases of tin from deep potentials with ab initio accuracy, T Chen and FB Yuan and JC Liu and HY Geng and LF Zhang and H Wang and MH Chen, PHYSICAL REVIEW MATERIALS, 7, 053603 (2023). (DOI: 10.1103/PhysRevMaterials.7.053603) (abstract)

Effects of lattice distortion and chemical short-range ordering on the incipient behavior of Ti-based multi-principal element alloys: MD simulations and DFT calculations, XK Zhang and J Yan and YH Chen and R Kevorkyants and TQ Wen and X Sun and ALC Hu and J Huang, INTERNATIONAL JOURNAL OF PLASTICITY, 166, 103643 (2023). (DOI: 10.1016/j.ijplas.2023.103643) (abstract)

Extra-ductile and strong tin bronze alloy via high-density intragranular ultra-nano precipitation with minimal lattice misfit, KX Chen and JX Shen and ZX Li and XK Chen and KS Ming and YZ Zhu and XH Chen and TX Weng and ZD Wang, SCRIPTA MATERIALIA, 234, 115535 (2023). (DOI: 10.1016/j.scriptamat.2023.115535) (abstract)

Molecular insight into toughening induced by core-shell structure formation in starch-blended bioplastic composites, A Yamaguchi and S Arai and N Arai, CARBOHYDRATE POLYMERS, 315, 120974 (2023). (DOI: 10.1016/j.carbpol.2023.120974) (abstract)

Modeling and prediction of structural/thermophysical properties of sintered NiO/YSZ anode for SOFC by molecular dynamics method, X Zhao and LS Xiao and BW Pan and JL Yuan, JOURNAL OF ALLOYS AND COMPOUNDS, 958, 170502 (2023). (DOI: 10.1016/j.jallcom.2023.170502) (abstract)

Plastic behavior of a nanoporous high-entropy alloy under compression, O Deluigi and N Amingo and FJ Valencia and F Aquistapace and DR Tramontina and RI Gonzalez and EM Bringa, COMPUTATIONAL MATERIALS SCIENCE, 226, 112241 (2023). (DOI: 10.1016/j.commatsci.2023.112241) (abstract)

Thermomechanical Properties of Nontoxic Plasticizers for Polyvinyl Chloride Predicted from Molecular Dynamics Simulations, SS Jagarlapudi and HS Cross and T Das and WA Goddard, ACS APPLIED MATERIALS & INTERFACES, 15, 24858-24867 (2023). (DOI: 10.1021/acsami.3c02354) (abstract)

Intergranular Hotspots: A Molecular Dynamics Study on the Influence of Compressive and Shear Work, BW Hamilton and MP Kroonblawd and J Macatangay and HK Springer and A Strachan, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 9858-9870 (2023). (DOI: 10.1021/acs.jpcc.3c01197) (abstract)

Irradiation performance of concentrated solid-solution alloys: Insight into defect behaviors, Y Zhao and YJ Li and F Yang and Z Xie and XY Wu and YX Wang, JOURNAL OF NUCLEAR MATERIALS, 583, 154510 (2023). (DOI: 10.1016/j.jnucmat.2023.154510) (abstract)

Twin thickness-dependent tensile deformation mechanism on strengthening-softening of Si nanowires, MM Yimer and DA Wubeshet and XG Qin, HELIYON, 9, e16039 (2023). (DOI: 10.1016/j.heliyon.2023.e16039) (abstract)

Consequences of solute partitioning on hardness in stabilized nanocrystalline alloys, I Bikmukhametov and A Gupta and TR Koenig and GJ Tucker and GB Thompson, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 875, 145113 (2023). (DOI: 10.1016/j.msea.2023.145113) (abstract)

The Colloidal Stability of Apolar Nanoparticles in Solvent Mixtures, MR Hasan and BJ Niebuur and M Siebrecht and B Kuttich and R Schweins and A Widmer-Cooper and T Kraus, ACS NANO, 17, 9302-9312 (2023). (DOI: 10.1021/acsnano.3c00812) (abstract)

Semiconductor Thermal and Electrical Properties Decoupled by Localized Phonon Resonances, BT Spann and JC Weber and MD Brubaker and TE Harvey and LA Yang and H Honarvar and CN Tsai and AC Treglia and M Lee and MI Hussein and KA Bertness, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202209779) (abstract)

Computation of Finite Temperature Mechanical Properties of Zeolitic Imidazolate Framework Glasses by Molecular Dynamics, N Castel and FX Coudert, CHEMISTRY OF MATERIALS, 35, 4038-4047 (2023). (DOI: 10.1021/acs.chemmater.3c00392) (abstract)

In Situ Lignin Modification Enabling Enhanced Interfibrillar Interactions in Lignocellulosic Nanomaterials toward Structural Applications, S Jiang and XY Liu and ZH Wang and L Zhou and ZQ Meng and XY Wang and GN Chen and SF Wang and Y Jiang, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 11, 7705-7718 (2023). (DOI: 10.1021/acssuschemeng.2c07748) (abstract)

Comparing transferability in neural network approaches and linear models for machine-learning interaction potentials, AKA Kandy and K Rossi and A Raulin-Foissac and G Laurens and J Lam, PHYSICAL REVIEW B, 107, 174106 (2023). (DOI: 10.1103/PhysRevB.107.174106) (abstract)

Nanoscale friction and wear behavior of a CVD-grown aged WS2 monolayer: the role of wrinkles and surface chemistry, H Rai and D Thakur and A Gadal and ZJ Ye and V Balakrishnan and NN Gosvami, NANOSCALE, 15, 10079-10088 (2023). (DOI: 10.1039/d3nr01261a) (abstract)

Monoclinic-to-tetragonal transition in HfO2 induced by swift heavy ions: Effects of thermal spike and oxygen defects, ZH Zhao and LQ Yang and Y Feng and DM Min and PF Zhai and J Liu and ST Li, ACTA MATERIALIA, 254, 118992 (2023). (DOI: 10.1016/j.actamat.2023.118992) (abstract)

Critical contact angle for triggering dynamic Leidenfrost phenomenon at different surface wettability: A molecular dynamics study, XN Huang and LP Zhou and XZ Du, JOURNAL OF MOLECULAR LIQUIDS, 382, 121982 (2023). (DOI: 10.1016/j.molliq.2023.121982) (abstract)

Optimization of the wetting-drying characteristics of hydrophobic metal organic frameworks via crystallite size: The role of hydrogen bonding between intruded and bulk liquid, LJW Johnson and G Paulo and L Bartolomé and E Amayuelas and A Gubbiotti and D Mirani and A Le Donne and GA López and G Grancini and P Zajdel and S Meloni and A Giacomello and Y Grosu, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 645, 775-783 (2023). (DOI: 10.1016/j.jcis.2023.04.059) (abstract)

Imperfect bodies sink imperfectly when settling in granular matter, M Espinosa and L Martínez-Ortíz and L Alonso-Llanes and LA Rodriguez-de- Torner and O Chávez-Linares and E Altshuler, SCIENCE ADVANCES, 9, eadf6243 (2023). (DOI: 10.1126/sciadv.adf6243) (abstract)

Effect of interface structure and layer thickness on the mechanical properties and deformation behavior of Cu/Ag nanolaminates, YX Liang and AB Luo and LW Yang and JF Zhao and LB Wang and Q Wan, PHYSICA B-CONDENSED MATTER, 661, 414933 (2023). (DOI: 10.1016/j.physb.2023.414933) (abstract)

Water Diffusion in Carbon Nanotubes for Rigid and Flexible Models, BHS Mendonça and EE de Moraes and RJC Batista and AB de Oliveira and MC Barbosa and H Chacham, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 9769-9778 (2023). (DOI: 10.1021/acs.jpcc.3c00490) (abstract)

Intrinsic Interface Adsorption Drives Selectivity in Atomically Smooth Nanofluidic Channels, P Helms and AR Poggioli and DT Limmer, NANO LETTERS, 23, 4226-4233 (2023). (DOI: 10.1021/acs.nanolett.3c00207) (abstract)

Are Coarse-Grained Structures as Good as Atomistic Ones for Calculating the Electronic Properties of Organic Semiconductors?, OM Roscioni and M Ricci and C Zannoni and G D'Avino, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 9225-9235 (2023). (DOI: 10.1021/acs.jpcc.2c08862) (abstract)

Screening of Ionic Liquid-Based Electrolytes for Al Dual-Ion Batteries: Thermodynamic Cycle and Combined MD-DFT Approaches, SS Manna and B Pathak, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 8913-8924 (2023). (DOI: 10.1021/acs.jpcc.3c00587) (abstract)

Multiscale Mechanics of Thermal Gradient Coupled Graphene Fracture: A Molecular Dynamics Study, HF Zhai and JJ Yeo, INTERNATIONAL JOURNAL OF APPLIED MECHANICS, 15 (2023). (DOI: 10.1142/S1758825123500448) (abstract)

Coacervation-Induced Remodeling of Nanovesicles, S Mondal and Q Cui, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 4532-4540 (2023). (DOI: 10.1021/acs.jpclett.3c00705) (abstract)

Compressive strain engineering of strong and sensitive pseudomagnetic fields in buckled graphene nanobubbles, XY Yuan and SZ Zhu, PHYSICAL REVIEW B, 107, 195417 (2023). (DOI: 10.1103/PhysRevB.107.195417) (abstract)

Reunderstanding aqueous Zn electrochemistry from interfacial specific adsorption of solvation structures, H Yang and D Chen and RZ Zhao and GY Li and H Xu and L Li and X Liu and GS Li and DL Chao and W Han, ENERGY & ENVIRONMENTAL SCIENCE, 16, 2910-2923 (2023). (DOI: 10.1039/d3ee00658a) (abstract)

Molecular Dynamics Simulations on Epoxy/Silica Interfaces Using Stable Atomic Models of Silica Surfaces, K Hagita and T Miyata and H Jinnai, LANGMUIR, 39, 7063-7078 (2023). (DOI: 10.1021/acs.langmuir.3c00306) (abstract)

Detection of Water Vapor by Chemiluminescence, T Shimada and H Nishimoto and H Hayakawa and H Ichikawa and Y Nakacho, CHEMOSENSORS, 11, 284 (2023). (DOI: 10.3390/chemosensors11050284) (abstract)

Strengthening and failure of iron-graphene composites: A molecular dynamics study, D Rapp and S Hocker and H Lipp and S Schmauder, COMPUTATIONAL MATERIALS SCIENCE, 226, 112247 (2023). (DOI: 10.1016/j.commatsci.2023.112247) (abstract)

Molecular Dynamics Study of Aluminum Bronze Nanograin Surfacing, AY Nikonov and DV Lychagin and AA Bibko and OS Novitskaya, RUSSIAN PHYSICS JOURNAL, 66, 43-49 (2023). (DOI: 10.1007/s11182-023-02903-6) (abstract)

Mechanism study on structural and mechanical properties of triblock copolymer hydrogels by coarse-grained molecular dynamics simulations, F Liu and D Wu and W Hong, JOURNAL OF MOLECULAR LIQUIDS, 382, 121910 (2023). (DOI: 10.1016/j.molliq.2023.121910) (abstract)

Tuning the potential drop at graphene/protic ionic liquid interface by molecular structure engineering, F Raffone and A Lamberti and G Cicero, ELECTROCHIMICA ACTA, 458, 142344 (2023). (DOI: 10.1016/j.electacta.2023.142344) (abstract)

Lattice Thermal Conductivity of Monolayer InSe Calculated by Machine Learning Potential, JS Han and QY Zeng and K Chen and XX Yu and JY Dai, NANOMATERIALS, 13, 1576 (2023). (DOI: 10.3390/nano13091576) (abstract)

Transferability of interatomic potentials for silicene, M Mazdziarz, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 14, 574-585 (2023). (DOI: 10.3762/bjnano.14.48) (abstract)

Study of the effect of phase state on the interfacial thermal conductance between PCMs and ceramic skeletons, T Zhang and FY Sun and LB Zheng and DZ Wang and YH Feng, COMPOSITE INTERFACES, 30, 1269-1287 (2023). (DOI: 10.1080/09276440.2023.2210878) (abstract)

Structure and Thermodynamics of Linear, Ring, and Catenane Polymers in Solutions and at Liquid-Liquid Interfaces, SA Shandiz and GM Leuty and H Guo and AH Mokarizadeh and JM Maia and M Tsige, LANGMUIR, 39, 7154-7166 (2023). (DOI: 10.1021/acs.langmuir.3c00589) (abstract)

Hierarchical triphase diffusion photoelectrodes for photoelectrochemical gas/liquid flow conversion, XY Meng and CT Zhu and X Wang and ZH Liu and MM Zhu and KB Yin and R Long and LN Gu and XX Shao and LT Sun and YM Sun and YQ Dai and YJ Xiong, NATURE COMMUNICATIONS, 14, 2643 (2023). (DOI: 10.1038/s41467-023-38138-9) (abstract)

Carbon vacancy-assisted stabilization of individual Cu5 clusters on graphene. Insights from ab initio molecular dynamics, LL Carroll and LV Moskaleva and MP de Lara-Castells, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 15729-15743 (2023). (DOI: 10.1039/d2cp05843j) (abstract)

Probing the molecular-level energy absorption mechanism and strategic sequencing of graphene/Al composite laminates under high-velocity ballistic impact of nano-projectiles, KK Gupta and T Mukhopadhyay and S Dey, APPLIED SURFACE SCIENCE, 629, 156502 (2023). (DOI: 10.1016/j.apsusc.2023.156502) (abstract)

Periodic surface structure of 4H-SiC by 46.9 nm laser, HJ An and JS Wang and HY Cui and FZ Fang, OPTICS EXPRESS, 31, 15438-15448 (2023). (DOI: 10.1364/OE.487761) (abstract)

Phosphorylation sites are evolutionary checkpoints against liquid-solid transition in protein condensates, S Ranganathan and P Dasmeh and S Furniss and E Shakhnovich, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2215828120 (2023). (DOI: 10.1073/pnas.2215828120) (abstract)

Molecular dynamics simulation of mechanical response of Cu50Zr50 metallic glass under double shock loading, JC Rong and PZ Zhu and YM Xu, JOURNAL OF APPLIED PHYSICS, 133, 175104 (2023). (DOI: 10.1063/5.0145229) (abstract)

Inferring electrospray emission characteristics from molecular dynamics and simulated retarding potential analysis, M Schroeder and X Gallud and E Petro and O Jia-Richards and PC Lozano, JOURNAL OF APPLIED PHYSICS, 133, 173303 (2023). (DOI: 10.1063/5.0146830) (abstract)

Sapphire crystal growth and solid-liquid interface structure: An investigation by molecular dynamic simulation and Czochralski growth, F Liu and KF Chen and C Peng and DF Xue, JOURNAL OF APPLIED PHYSICS, 133, 175301 (2023). (DOI: 10.1063/5.0137352) (abstract)

Effect of model flexibility on the behavior of supercritical water in molecular dynamics simulation, ZH Jiao and MM Song and Y Liu and LJ Guo, JOURNAL OF MOLECULAR LIQUIDS, 382, 121997 (2023). (DOI: 10.1016/j.molliq.2023.121997) (abstract)

Nonlinear multiscale model for interstitial structures of densely ordered multi-walled carbon nanotube bundles, B Goh and J Choi, CARBON, 210, 118091 (2023). (DOI: 10.1016/j.carbon.2023.118091) (abstract)

The influence of AGEs and enzymatic cross-links on the mechanical properties of collagen fibrils, J Kamml and CY Ke and C Acevedo and DS Kammer, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 143, 105870 (2023). (DOI: 10.1016/j.jmbbm.2023.105870) (abstract)

High intrinsic thermal conductive polymer films by engineered interchain hydrogen bond interactions, HT Zheng and K Wu and YJ Zhan and KX Wang and J Shi, JOURNAL OF POLYMER SCIENCE, 61, 1622-1633 (2023). (DOI: 10.1002/pol.20230105) (abstract)

Accurate Interaction Energies of CO2 with the 20 Naturally Occurring Amino Acids, AG Sylvanus and KD Vogiatzis, CHEMPHYSCHEM, 24 (2023). (DOI: 10.1002/cphc.202300027) (abstract)

Effect of Fluorinated Carboxylic Acid Ester on Lithium Solvation as an Additive in Electrolyte and Low-Temperature Insight on Battery Performance, JH Han and XH Yang and ZP Liu, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 62, 7682-7692 (2023). (DOI: 10.1021/acs.iecr.3c00417) (abstract)

Atomistic Insights into the Deposition of Corrosion Products on the Surfaces of Steels and Passivation Films, M Wang and HW Sun and XM Zhou and P Wang and Y Zhang and XP Wang and XL Zhang and DS Hou and MH Wang, LANGMUIR, 39, 6812-6822 (2023). (DOI: 10.1021/acs.langmuir.3c00363) (abstract)

Hierarchical toughening mechanisms in face centered cubic CoCrFeMnNi high-entropy alloy at room temperature and cryogenic temperatures, C Huang and Y Yao and B Yang and SH Chen, PHYSICAL REVIEW B, 107, 174103 (2023). (DOI: 10.1103/PhysRevB.107.174103) (abstract)

Efficient and Broadband Emission in Dy3+-Doped Glass-Ceramic Fibers for Tunable Yellow Fiber Laser, QY Chen and MB Wu and PX Xiong and YJ Zhao and SH Tian and Y Xiao and YS Sun and DD Chen and SH Xu and ZM Yang, NANOMATERIALS, 13, 1558 (2023). (DOI: 10.3390/nano13091558) (abstract)

A molecular dynamics study of thermal conductivity and viscosity in colloidal suspensions: From well-dispersed nanoparticles to nanoparticle aggregates, C Somarathna and N Samaraweera and S Jayasekara and K Perera, APPLIED THERMAL ENGINEERING, 229, 120651 (2023). (DOI: 10.1016/j.applthermaleng.2023.120651) (abstract)

Atomic study on deformation behavior and anisotropy effect of 4C-SiC during nanoindentation, B Zhu and D Zhao and YH Niu and HW Zhao, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 163, 107580 (2023). (DOI: 10.1016/j.mssp.2023.107580) (abstract)

Acceleration of generalized replica exchange with solute tempering simulations of large biological systems on massively parallel supercomputer, J Jung and C Kobayashi and Y Sugita, JOURNAL OF COMPUTATIONAL CHEMISTRY, 44, 1740-1749 (2023). (DOI: 10.1002/jcc.27124) (abstract)

Analysis of Mechanical Behavior and Nanostructural Evolution of the Au/AuAl Alloy Interface, B Li and ZY Zhang and XL Zhou and MM Liu and Y Jie, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE (2023). (DOI: 10.1007/s11665-023-08214-8) (abstract)

Selective Reduction of CO2 to Methanol via Hydrosilylation Boosted by a Porphyrinic Metal-Organic Framework, CY Chen and QJ Mo and YS Huang and L Zhang, ACS CATALYSIS, 13, 6837-6845 (2023). (DOI: 10.1021/acscatal.3c01161) (abstract)

Molecular Dynamics Study on the Effects of Substrate Grain Boundaries on the Adsorption State of Graphene: Implications for Nanoscale Lubrication, WM Guo and QS Bai and YH Dou and HF Wang and SD Chen, ACS APPLIED NANO MATERIALS, 6, 8093-8104 (2023). (DOI: 10.1021/acsanm.3c01666) (abstract)

The hidden hierarchical nature of soft particulate gels, M Bantawa and B Keshavarz and M Geri and M Bouzid and T Divoux and GH McKinley and E Del Gado, NATURE PHYSICS, 19, 1178-+ (2023). (DOI: 10.1038/s41567-023-01988-7) (abstract)

Hybrid Machine Learning-Enabled Potential Energy Model for Atomistic Simulation of Lithium Intercalation into Graphite from Plating to Overlithiation, PY Yang and YH Chiang and CW Pao and CC Chang, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 4533-4545 (2023). (DOI: 10.1021/acs.jctc.3c00050) (abstract)

Origin of the elastic anisotropy of silica particles: Insights from first-principles calculations and nanoindentation molecular dynamic simulations, XY Ma and X Kang and JW Cao, COMPUTERS AND GEOTECHNICS, 159, 105489 (2023). (DOI: 10.1016/j.compgeo.2023.105489) (abstract)

A Regulation Method of the Wettability of Solid Surfaces: Oil-Water Wettability Alteration by Replacing Adsorbed Polar Molecules via Salt Ions, CZ Sun and KT Tang and SH Zhu, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 62, 16958-16967 (2023). (DOI: 10.1021/acs.iecr.3c00174) (abstract)

Real-time atomic deformation behavior of nano CoCrCuFeNi high-entropy alloy, YG Tong and N Tian and H Chen and XC Zhang and YL Hu and XX Ji and MJ Zhang and CJ Zhao, TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA, 33, 1156-1163 (2023). (DOI: 10.1016/S1003-6326(23)66172-2) (abstract)

Achieving superelasticity in additively manufactured Ni-lean NiTi by crystallographic design, JN Zhu and K Liu and T Riemslag and FD Tichelaar and E Borisov and XY Yao and A Popovich and R Huizenga and M Hermans and V Popovich, MATERIALS & DESIGN, 230, 111949 (2023). (DOI: 10.1016/j.matdes.2023.111949) (abstract)

Modelling the impact of configurational entropy on the stability of amorphous SiO2, MW Owen and MJD Rushton and MWD Cooper and EM Ghardi and A Claisse and WE Lee and SC Middleburgh, SCRIPTA MATERIALIA, 233, 115507 (2023). (DOI: 10.1016/j.scriptamat.2023.115507) (abstract)

Effect of twin grain boundary on the diffusion of Cu in bulk β-Sn, SG Hao and HL Li, COMPUTATIONAL MATERIALS SCIENCE, 226, 112200 (2023). (DOI: 10.1016/j.commatsci.2023.112200) (abstract)

Effect of rare earth element yttrium on migration behavior of twin boundary in magnesium alloys: a molecular dynamics study, S Li and HY Song and L Han and W Su, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY- JMR&T, 24, 5991-5999 (2023). (DOI: 10.1016/j.jmrt.2023.04.202) (abstract)

Unsupervised learning of representative local atomic arrangements in molecular dynamics data, F Roncoroni and A Sanz-Matias and S Sundararaman and D Prendergast, PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2023). (DOI: 10.1039/d3cp00525a) (abstract)

Analytic bond order potential for indium gallium zinc oxide, YH Lee and SH Park and BD Kong, JOURNAL OF MATERIALS CHEMISTRY C, 11, 7595-7602 (2023). (DOI: 10.1039/d3tc00753g) (abstract)

Nanoscale Insight into the Effect of Calcium on Early-Age Polymerization of CNASH Gels, CB Huang and Q Wang and C Zhao and W Zhou and XL Chang and XH Liu and WX Tian and SF Zhang, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 4338-4350 (2023). (DOI: 10.1021/acs.jpcb.3c01953) (abstract)

Molecular Weight Segregation and Thermal Conductivity of Polydisperse Wax-Graphene Nanocomposites, M Boomstra and B Geurts and A Lyulin, POLYMERS, 15, 2175 (2023). (DOI: 10.3390/polym15092175) (abstract)

The growth and coalescence of helium bubbles in bicrystal copper under tension, Q Zhu and JL Shao and P Wang, JOURNAL OF NUCLEAR MATERIALS, 582, 154489 (2023). (DOI: 10.1016/j.jnucmat.2023.154489) (abstract)

Fatigue failure of amorphous alloys under cyclic shear deformation, NV Priezjev, COMPUTATIONAL MATERIALS SCIENCE, 226, 112230 (2023). (DOI: 10.1016/j.commatsci.2023.112230) (abstract)

Deformation and failure of the CrCoNi medium-entropy alloy subjected to extreme shock loading, ST Zhao and S Yin and X Liang and FH Cao and Q Yu and RP Zhang and LH Dai and CJ Ruestes and RO Ritchie and AM Minor, SCIENCE ADVANCES, 9, eadf8602 (2023). (DOI: 10.1126/sciadv.adf8602) (abstract)

Physisorption of biodegradable choline-based ionic liquids (CBILs) and their aqueous solutions on 2D titanium carbide (MXene) nanosheets as promising media in energy storage systems, M Moosavi and M Torkzadeh and A Nikpour, JOURNAL OF MOLECULAR LIQUIDS, 382, 121768 (2023). (DOI: 10.1016/j.molliq.2023.121768) (abstract)

Local structures and of Zr-Ti melts, C Zhang and Y Feng and HS Liu and S Szabó and D Holland-Moritz and Z Evenson and F Yang and HL Peng, JOURNAL OF NON-CRYSTALLINE SOLIDS, 613, 122348 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122348) (abstract)

Discrete element simulation of Pebble Bed Reactors on graphics processing units, D Reger and E Merzari and P Balestra and R Stewart and G Strydom, ANNALS OF NUCLEAR ENERGY, 190, 109896 (2023). (DOI: 10.1016/j.anucene.2023.109896) (abstract)

A database of ultrastable MOFs reassembled from stable fragments with machine learning models, A Nandy and SW Yue and C Oh and CR Duan and GG Terrones and YG Chung and HJ Kulik, MATTER, 6, 1585-1603 (2023). (DOI: 10.1016/j.matt.2023.03.009) (abstract)

Absorbing stress via molecular crumple zones: Strain engineering flexibility into the rigid UiO-66 material, SMJ Rogge and S Borgmans and V Van Speybroeck, MATTER, 6, 1435-1462 (2023). (DOI: 10.1016/j.matt.2023.02.009) (abstract)

On the Application of Non-Gaussian Noise in Stochastic Langevin Simulations, N Gronbech-Jensen, JOURNAL OF STATISTICAL PHYSICS, 190, 96 (2023). (DOI: 10.1007/s10955-023-03104-8) (abstract)

Symmetrized Drude Oscillator Force Fields Improve Numerical Performance of Polarizable Molecular Dynamics, A Dodin and PL Geissler, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 2906-2917 (2023). (DOI: 10.1021/acs.jctc.3c00278) (abstract)

RSeeds: Rigid Seeding Method for Studying Heterogeneous Crystal Nucleation, TM Yuan and RS DeFever and JR Zhou and EC Cortes-Morales and S Sarupria, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 4112-4125 (2023). (DOI: 10.1021/acs.jpcb.3c00910) (abstract)

Statistical modeling of the effect of chemical inhomogeneity on incipient plasticity in complex concentrated alloys, AMZ Tan and Z Li and HJ Gao, PHYSICAL REVIEW MATERIALS, 7, 053601 (2023). (DOI: 10.1103/PhysRevMaterials.7.053601) (abstract)

Optimum substrate stiffness in coalescence-induced droplet jumping, LF Qiu and S Qian and YF Ni and Q Tong, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 14368-14373 (2023). (DOI: 10.1039/d3cp00835e) (abstract)

Rheological Properties of Small-Molecular Liquids at High Shear Strain Rates, WH Li and JCS Kadupitiya and V Jadhao, POLYMERS, 15, 2166 (2023). (DOI: 10.3390/polym15092166) (abstract)

Passive particle transport using a transversely propelling polymer "sweeper", KR Prathyusha, SOFT MATTER, 19, 4001-4010 (2023). (DOI: 10.1039/d2sm01708c) (abstract)

Lattice thermal conductivity of cubic GeTe with vacancy defects, M Ghim and YJ Choi and SH Jhi, PHYSICAL REVIEW B, 107, 184301 (2023). (DOI: 10.1103/PhysRevB.107.184301) (abstract)

Ionic Conductivity of Lithium Phosphides, AP Maltsev and IV Chepkasov and AG Kvashnin and AR Oganov, CRYSTALS, 13, 756 (2023). (DOI: 10.3390/cryst13050756) (abstract)

Atomistically-informed hardening and kinetics models of helium bubble in irradiated tungsten, CQ Ji and JQ Hu and Z Zhuang and YA Cui, INTERNATIONAL JOURNAL OF PLASTICITY, 165, 103620 (2023). (DOI: 10.1016/j.ijplas.2023.103620) (abstract)

Dislocation evolution and induced precipitation on corrosion resistance of a novel Al-Mg-Zn-Er-Zr alloy during hot compression, D Xue and W Wei and W Shi and XR Zhou and SP Wen and XL Wu and KY Gao and L Rong and P Qi and H Huang and ZR Nie, RARE METALS, 42, 2371-2380 (2023). (DOI: 10.1007/s12598-022-02258-w) (abstract)

Defects identifier based on coarse grained equivalent stiffness gradient in 2D metallic glasses, RH Shi, MATERIALS TODAY COMMUNICATIONS, 35, 106100 (2023). (DOI: 10.1016/j.mtcomm.2023.106100) (abstract)

Tensile deformation behavior and strengthening mechanism of a Fe2.5Ni2.5CrAl multi-principal element alloy, L Qiao and RV Ramanujan and JC Zhu, MATERIALS & DESIGN, 230, 111963 (2023). (DOI: 10.1016/j.matdes.2023.111963) (abstract)

Inhibition mechanisms of HAIB on Q235 rebar in the simulated concrete pore solution, FJ Wang and ZY Xin and YC Wang and SY Sui and Q Zheng and JY Jiang, JOURNAL OF BUILDING ENGINEERING, 72, 106565 (2023). (DOI: 10.1016/j.jobe.2023.106565) (abstract)

Effect of morphology on the phonon thermal conductivity in Si/Ge superlattice nanowires, II Khaliava and AL Khamets and IV Safronov and AB Filonov and T Suemasu and DB Migas, JAPANESE JOURNAL OF APPLIED PHYSICS, 62, SD1013 (2023). (DOI: 10.35848/1347-4065/aca912) (abstract)

Orientation and size effects on phonon thermal conductivity in silicon/germanium multilayer structures, AL Khamets and II Khaliava and IV Safronov and AB Filonov and DB Migas, JAPANESE JOURNAL OF APPLIED PHYSICS, 62, SD0804 (2023). (DOI: 10.35848/1347-4065/acad0c) (abstract)

Atomistic study on high temperature creep of nanocrystalline 316L austenitic stainless steels, B Wang and Q Wang and R Luo and QH Kan and B Gu, ACTA MECHANICA SINICA, 39, 122470 (2023). (DOI: 10.1007/s10409-022-22470-x) (abstract)

Two-temperature molecular dynamics simulation study of copper thin film irradiation with femtosecond and picosecond laser pulses, MP Hazarika and A Tripathi and SN Chakraborty, JOURNAL OF LASER APPLICATIONS, 35, 022005 (2023). (DOI: 10.2351/7.0000948) (abstract)

Linking the macro-scale response of granular materials during drained cyclic loading to the evolution of micro-structure, contact network and energy components, TS Sassel and F Patino-Ramirez and KJ Hanley and C O'Sullivan, GRANULAR MATTER, 25, 23 (2023). (DOI: 10.1007/s10035-023-01308-z) (abstract)

Percolating contacts network and force chains during interface shear in granular media, F Patino-Ramirez and C O'Sullivan and D Dini, GRANULAR MATTER, 25, 31 (2023). (DOI: 10.1007/s10035-023-01314-1) (abstract)

Molecular dynamics simulation of mechanical properties of carbon nanotube reinforced cellulose, KC Li and DW Qi, JOURNAL OF MOLECULAR MODELING, 29, 127 (2023). (DOI: 10.1007/s00894-023-05542-3) (abstract)

Amorphization Toughening Induced by Microcracks in SiO2 Thin Films, YX Gao and YX Gao and YY Zhang and SX Du, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 8825-8832 (2023). (DOI: 10.1021/acs.jpcc.3c01189) (abstract)

Thermal rectification induced by Wenzel-Cassie wetting state transition on nano-structured solid-liquid interfaces, HY Li and J Wang and GD Xia, CHINESE PHYSICS B, 32, 054401 (2023). (DOI: 10.1088/1674-1056/aca9c1) (abstract)

Crystal effects in the vibrational spectra of one-dimensional molecular spin crossover crystals using molecular dynamics simulations, J Herz and R Meyer and JA Wolny and V Schünemann and HM Urbassek, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 129, 345 (2023). (DOI: 10.1007/s00339-023-06594-1) (abstract)

Comparing oxidation of aluminum by oxygen and ozone using reactive force field molecular dynamics simulations, F Saidinik and H Behnejad, JOURNAL OF NANOPARTICLE RESEARCH, 25, 95 (2023). (DOI: 10.1007/s11051-023-05739-w) (abstract)

Fabrication and Sintering Behavior of Nano Cu-Ag Composite Paste for High-Power Device, WS Lv and JX Liu and Y Mou and YJ Ding and MX Chen and FL Zhu, IEEE TRANSACTIONS ON ELECTRON DEVICES (2023). (DOI: 10.1109/TED.2023.3268252) (abstract)

Predicting partner fitness based on spatial structuring in a light- driven microbial community, JK Sakkos and M Santos-Merino and EJ Kokarakis and BW Li and M Fuentes-Cabrera and P Zuliani and DC Ducat, PLOS COMPUTATIONAL BIOLOGY, 19, e1011045 (2023). (DOI: 10.1371/journal.pcbi.1011045) (abstract)

A layout-dependent formula for the critical separation size of parallelogram-type deterministic lateral displacement arrays, JC Zhang and HL Liu and HX Tang and JL Zhang and ZM Zhang, PHYSICS OF FLUIDS, 35, 052007 (2023). (DOI: 10.1063/5.0149106) (abstract)

Room-temperature stacking disorder in layered covalent-organic frameworks from machine-learning force fields, J Huang and SJ Shin and K Tolborg and A Ganose and G Krenzer and A Walsh, MATERIALS HORIZONS, 10, 2883-2891 (2023). (DOI: 10.1039/d3mh00314k) (abstract)

Two Different Ways of Stress Release in Supercoiled DNA Minicircles under DNA Nick, YP Qiao and CL Ren and YQ Ma, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 4015-4021 (2023). (DOI: 10.1021/acs.jpcb.2c08618) (abstract)

Effects of linking group on the desalination performance of three- dimensional covalent organic framework membranes, MJ Guan and QZ Liu and HT Zhang and Q Li and JA Xu and MM Cai and WK Lin and WA Li and DF Yang, DESALINATION, 559, 116644 (2023). (DOI: 10.1016/j.desal.2023.116644) (abstract)

Microscopic Analysis of the Mechanical Stability of an SEI Layer Structure Depending on the FEC Additive Concentration in Na-Ion Batteries: Maximum Appearance in Vickers Hardness at Lower FEC Concentrations, A Bouibes and N Sakaki and M Nagaoka, ACS OMEGA, 8, 16570-16578 (2023). (DOI: 10.1021/acsomega.2c06224) (abstract)

Friction behavior of diamond-like carbon coatings with different sp3 contents by atomistic-scale friction dynamics, LJ Wang and ZL Zhang and H Chen and HY Wang and Y Liu and JX Wang and MC Wang, SURFACE & COATINGS TECHNOLOGY, 464, 129580 (2023). (DOI: 10.1016/j.surfcoat.2023.129580) (abstract)

Effect of the kinetic energy on particle ejection process from carbon nanotubes bombarded by kilo-electron-volt C60, S Hrabar and M Kanski and S Louerdi and Z Postawa, JOURNAL OF VACUUM SCIENCE & TECHNOLOGY B, 41, 032803 (2023). (DOI: 10.1116/6.0002575) (abstract)

Directional self-motion of nanodroplets driven by controlled surface wetting gradients, LJ Sun and DW Jing, PHYSICS OF FLUIDS, 35, 052009 (2023). (DOI: 10.1063/5.0149862) (abstract)

Investigation of structural and transport properties of highly oxygen- permeable ionomer in polymer electrolyte membrane fuel cells using molecular dynamics simulations, JH Lee and SH Kwon and HS Kang and JH Lee and SG Lee, JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY, 123, 418-427 (2023). (DOI: 10.1016/j.jiec.2023.03.059) (abstract)

Layer thickness dependent plastic deformation mechanism in Ti/TiCu dual-phase nano-laminates, MR An and YF Lei and MJ Su and LT Liu and Q Deng and HY Song and Y Shang and C Wang, CHINESE PHYSICS B, 32, 066201 (2023). (DOI: 10.1088/1674-1056/acb48f) (abstract)

Mesoscale, long-time mixing of chromosomes and its connection to polymer dynamics, G Bajpai and S Safran, PLOS COMPUTATIONAL BIOLOGY, 19, e1011142 (2023). (DOI: 10.1371/journal.pcbi.1011142) (abstract)

Asymmetric and symmetric spreading for a nanodroplet on an isothermally heated surface in the presence of a parallel electric field, BX Zhang and JH Xu and KQ Zhu and YY Zhang and YR Yang and XD Wang, PHYSICS OF FLUIDS, 35, 052102 (2023). (DOI: 10.1063/5.0149066) (abstract)

Enhancement of metal surface micro-jet by nanoscale helium bubbles under supported and unsupported shocks, XX Wang and JL Shao and B Wu and SN Yan and AM He and P Wang, PHYSICS OF FLUIDS, 35, 052112 (2023). (DOI: 10.1063/5.0147095) (abstract)

Molecular dynamics study of graphene-coated reinforced tribomechanical properties: Hard versus soft substrates, JY Zhou and Y Lu and C Wang and DH Feng and H Zhang and YF Li, COMPUTATIONAL MATERIALS SCIENCE, 226, 112209 (2023). (DOI: 10.1016/j.commatsci.2023.112209) (abstract)

Evaluation of adsorption and mechanical strength of 13X zeolite mixtures with phyllosilicate binders using molecular dynamics simulation and positron annihilation spectroscopy, ML Lau and N Linton and J Urban-Klaehn and DP Guillen and M Long, CHEMICAL ENGINEERING SCIENCE, 276, 118744 (2023). (DOI: 10.1016/j.ces.2023.118744) (abstract)

Classical and reactive molecular dynamics: Principles and applications in combustion and energy systems, Q Mao and MY Feng and XZ Jiang and YH Ren and KH Luo and ACT van Duin, PROGRESS IN ENERGY AND COMBUSTION SCIENCE, 97, 101084 (2023). (DOI: 10.1016/j.pecs.2023.101084) (abstract)

Enhancing boron rejection in low-pressure reverse osmosis systems using a cellulose fiber-carbon nanotube nanocomposite polyamide membrane: A study on chemical structure and surface morphology, JL Fajardo-Diaz and K Takeuchi and A Morelos-Gomez and R Cruz-Silva and A Yamanaka and S Tejima and K Izu and S Saito and I Ito and J Maeda and M Endo, JOURNAL OF MEMBRANE SCIENCE, 679, 121691 (2023). (DOI: 10.1016/j.memsci.2023.121691) (abstract)

Investigating the microplastic behavior of hierarchical polycrystalline γ-TiAl microstructures, S Motahari and A Chauniyal and R Janisch, COMPUTATIONAL MATERIALS SCIENCE, 226, 112197 (2023). (DOI: 10.1016/j.commatsci.2023.112197) (abstract)

Origins of strengthening and toughening effects in twinned nanocrystalline alloys of low stacking fault energy with heterogeneous grain structure, KF Gan and DS Yan and Y Zhang and ZM Li, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 176, 105305 (2023). (DOI: 10.1016/j.jmps.2023.105305) (abstract)

Thin film liquid-vapor phase change phenomena over nano-porous substrates: A molecular dynamics perspective, MA Islam and MD Rony and MN Hasan, HELIYON, 9, e15714 (2023). (DOI: 10.1016/j.heliyon.2023.e15714) (abstract)

The Crystallization of Disordered Materials under Shock Is Governed by Their Network Topology, LW Tang and P Srivastava and V Gupta and M Bauchy, ADVANCED SCIENCE, 10 (2023). (DOI: 10.1002/advs.202300131) (abstract)

How Coherent and Semi-Coherent Interfaces Govern Dislocation Nucleation in Lamellar TiAl Alloys, A Chauniyal and R Janisch, ADVANCED ENGINEERING MATERIALS, 25 (2023). (DOI: 10.1002/adem.202300121) (abstract)

Competing Heat Carriers Leading to Distinctive Cation Concentration Dependent Thermal Conductivity of Amorphous LixS (x=0-2) Batteries, YF Gao and HZ Fan and YG Zhou and M Hu, ADVANCED FUNCTIONAL MATERIALS, 33 (2023). (DOI: 10.1002/adfm.202214501) (abstract)

Annealing coatings of graphene on silicon and application to tribology, L Tuan and LV Sang, TRIBOLOGY INTERNATIONAL, 185, 108539 (2023). (DOI: 10.1016/j.triboint.2023.108539) (abstract)

Phase separation kinetics of block copolymer melts confined under moving parallel walls: A DPD study, AK Singh and A Singh, COMPUTATIONAL MATERIALS SCIENCE, 226, 112224 (2023). (DOI: 10.1016/j.commatsci.2023.112224) (abstract)

The effects of the shape of a capsid on the ejection rate of a single polymer chain through a nanopore, CB Park and BJ Sung, JOURNAL OF CHEMICAL PHYSICS, 158, 164904 (2023). (DOI: 10.1063/5.0145382) (abstract)

aenet-PyTorch: A GPU-supported implementation for machine learning atomic potentials training, J López-Zorrilla and XM Aretxabaleta and IW Yeu and I Etxebarria and H Manzano and N Artrith, JOURNAL OF CHEMICAL PHYSICS, 158, 164105 (2023). (DOI: 10.1063/5.0146803) (abstract)

Molecular dynamics simulation for radiation response of Nb bicrystal having S 13, S 29, and S 85 grain boundary, M Manna and S Pal, JOURNAL OF APPLIED PHYSICS, 133, 165902 (2023). (DOI: 10.1063/5.0135371) (abstract)

Numerical investigation of ejecta mass of twice-shocked liquid Sn, B Wu and AM He and XX Wang and HQ Sun and P Wang, JOURNAL OF APPLIED PHYSICS, 133, 165903 (2023). (DOI: 10.1063/5.0137691) (abstract)

Atomic Understanding of the Plastic Deformation Mechanism of 4H-SiC Under Different Grain Depth-of-cut During Nano-Grinding, HX Wang and S Gao and XG Guo and YL Ding and RK Kang, JOURNAL OF ELECTRONIC MATERIALS, 52, 4865-4877 (2023). (DOI: 10.1007/s11664-023-10457-z) (abstract)

Impact dynamics of droplets on the well-designed wrinkled surfaces: Enhancement of bounding ability, T Li, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 669, 131521 (2023). (DOI: 10.1016/j.colsurfa.2023.131521) (abstract)

Multiscale evolution mechanism of sandstone under wet-dry cycles of deionized water: From molecular scale to macroscopic scale, J Meng and CD Li and JQ Zhou and ZH Zhang and SY Yan and YH Zhang and DW Huang and GH Wang, JOURNAL OF ROCK MECHANICS AND GEOTECHNICAL ENGINEERING, 15, 1171-1185 (2023). (DOI: 10.1016/j.jrmge.2022.10.008) (abstract)

Unified description for the temperature dependence of mobility in liquids, JC Yungbluth and GA Medvedev and BM Savoie and JM Caruthers, JOURNAL OF CHEMICAL PHYSICS, 158, 164503 (2023). (DOI: 10.1063/5.0145794) (abstract)

Computing chemical potentials of adsorbed or confined fluids, R Schmid and BQ Cheng, JOURNAL OF CHEMICAL PHYSICS, 158, 161101 (2023). (DOI: 10.1063/5.0146711) (abstract)

Scaling behavior for the detachment of a self-propelling filament from an attractive surface, GQ Feng and WD Tian, JOURNAL OF CHEMICAL PHYSICS, 158, 164901 (2023). (DOI: 10.1063/5.0145868) (abstract)

Diffusion growth mechanism of penta-twinned Ag nanocrystals from decahedral seeds, JM Cui and S Phul and KA Fichthorn, JOURNAL OF CHEMICAL PHYSICS, 158, 164707 (2023). (DOI: 10.1063/5.0146305) (abstract)

Enabling large-scale quantum path integral molecular dynamics simulations through the integration of Dcdftbmd and i-PI codes, Y Nishimura and H Nakai, JOURNAL OF CHEMICAL PHYSICS, 158, 164101 (2023). (DOI: 10.1063/5.0147535) (abstract)

Molecular modelling of the thermophysical properties of fluids: expectations, limitations, gaps and opportunities, MJ Tillotson and NI Diamantonis and C Buda and LW Bolton and EA Müller, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 12607-12628 (2023). (DOI: 10.1039/d2cp05423j) (abstract)

Unexpected Behavior in Thermal Conductivity of Confined Monolayer Water, ZX Zhao and YH Jin and RF Zhou and CZ Sun and X Huang, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 4090-4098 (2023). (DOI: 10.1021/acs.jpcb.2c07506) (abstract)

Compact aerosol aggregate model (CA2M): A fast tool to estimate the aerosol properties of fractal-like aggregates, C Jourdain and JPR Symonds and AM Boies, AEROSOL SCIENCE AND TECHNOLOGY, 57, 797-809 (2023). (DOI: 10.1080/02786826.2023.2206442) (abstract)

Roles of Hydrogen Bonds and Alignment in Oriented Attachment of Gibbsite Nanoparticles: Insights from Molecular Dynamics, TV Vu and TA Ho and LJ Criscenti, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 8695-8703 (2023). (DOI: 10.1021/acs.jpcc.2c08157) (abstract)

Characteristics of distinct thermal transport behaviors in single-layer and multilayer graphene, CQ Yu and SY Shan and S Lu and ZW Zhang and J Chen, PHYSICAL REVIEW B, 107, 165424 (2023). (DOI: 10.1103/PhysRevB.107.165424) (abstract)

Molecular dynamics simulation of hexagonal boron nitride slit membranes for wastewater treatment, N Vafa and AH Mashhadzadeh and MZ Dehaghani and B Firoozabadi and S Nouranian and C Spitas, JOURNAL OF MOLECULAR LIQUIDS, 382, 121842 (2023). (DOI: 10.1016/j.molliq.2023.121842) (abstract)

Molecular dynamics simulation of interfacial tension of the CO2-CH4-water and H2-CH4-water systems at the temperature of 300 K and 323 K and pressure up to 70 MPa, QT Doan and A Keshavarz and CR Miranda and P Behrenbruch and S Iglauer, JOURNAL OF ENERGY STORAGE, 66, 107470 (2023). (DOI: 10.1016/j.est.2023.107470) (abstract)

The three-dimensional elastodynamic solution for dislocation plasticity and its implementation in discrete dislocation dynamics simulations, JJ Yang and A Rida and YJ Gu and D Magagnosc and TA Zaki and JA El-Awady, ACTA MATERIALIA, 253, 118945 (2023). (DOI: 10.1016/j.actamat.2023.118945) (abstract)

Viscosity of Fe2O3-water nanofluids by molecular dynamics simulations: Effects of nanoparticle content, temperature and size, SS Sadeghi and A Hadi and MM Mashhadi, JOURNAL OF MOLECULAR LIQUIDS, 382, 121859 (2023). (DOI: 10.1016/j.molliq.2023.121859) (abstract)

Mechanisms for mechanical responses of asphalt under uniaxial tension with computational simulation, ZY Han and PL Cong, CONSTRUCTION AND BUILDING MATERIALS, 385, 131497 (2023). (DOI: 10.1016/j.conbuildmat.2023.131497) (abstract)

Dynamic crosslinking compatibilizes immiscible mixed plastics, RW Clarke and T Sandmeier and KA Franklin and D Reich and X Zhang and N Vengallur and TK Patra and RJ Tannenbaum and S Adhikari and SK Kumar and T Rovis and EYX Chen, NATURE, 616, 731-+ (2023). (DOI: 10.1038/s41586-023-05858-3) (abstract)

Dynamic shock response of high-entropy alloy with elemental anomaly distribution, SW Song and HT Li and PW Liu and MY Duan and XH Peng, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 253, 108408 (2023). (DOI: 10.1016/j.ijmecsci.2023.108408) (abstract)

Molecular dynamics simulation of bubble nucleation and growth during CO2 Huff-n-Puff process in a CO2-heavy oil system, Y Zhang and L Yuan and SZ Liu and JR Zhang and MJ Yang and YC Song, GEOENERGY SCIENCE AND ENGINEERING, 227, 211852 (2023). (DOI: 10.1016/j.geoen.2023.211852) (abstract)

Unraveling Thermal Transport Correlated with Atomistic Structures in Amorphous Gallium Oxide via Machine Learning Combined with Experiments, YB Liu and HL Liang and L Yang and G Yang and HA Yang and S Song and ZX Mei and G Csányi and BY Cao, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202210873) (abstract)

Registry-Dependent Potential for Interfaces of Water with Graphene, ZC Feng and YP Yao and JX Liu and BZ Wu and Z Liu and WE Ouyang, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 8704-8713 (2023). (DOI: 10.1021/acs.jpcc.2c08464) (abstract)

DNA Detection Using a Single-Layer Phosphorene Nanopore, JA Boyd and ZL Cao and P Yadav and AB Farimani, ACS APPLIED NANO MATERIALS, 6, 7814-7820 (2023). (DOI: 10.1021/acsanm.3c00937) (abstract)

Revisiting particle dynamics in the NPT ensemble under the extended Lagrangian approach, R Santamaria and J Soullard, MOLECULAR SIMULATION, 49, 855-866 (2023). (DOI: 10.1080/08927022.2023.2195010) (abstract)

QM-MM Approach to the Accurate Description of Slow Diffusion in Porous Materials, M Trachta and T Volny and M Rubes and R Bulánek and O Bludsky, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 8856-8863 (2023). (DOI: 10.1021/acs.jpcc.3c01340) (abstract)

Thermal Conductivities of Uniform and Random Sulfur Crosslinking in Polybutadiene by Molecular Dynamic Simulation, T Alamfard and T Lorenz and C Breitkopf, POLYMERS, 15, 2058 (2023). (DOI: 10.3390/polym15092058) (abstract)

Polymers of intrinsic microporosity containing aryl-phthalimide moieties: synthesis, modeling, and membrane gas transport properties, FE Rodríguez-González and C Soto and L Palacio and AL Montero-Alejo and N Escalona and E Schott and B Comesaña-Gándara and CA Terraza and A Tundidor-Camba, POLYMER CHEMISTRY, 14, 2363-2373 (2023). (DOI: 10.1039/d2py01584f) (abstract)

Dissipative solitary waves in a two-dimensional complex plasma: Amorphous versus crystalline, H Huang and AV Ivlev and V Nosenko and W Yang and CR Du, PHYSICAL REVIEW E, 107, 045205 (2023). (DOI: 10.1103/PhysRevE.107.045205) (abstract)

Unraveling the deformation behavior of the Fe45Co25Ni10V20 high entropy alloy, Y Li and RK Nutor and Q Zhao and X Zhang and Q Cao and X Wang and SS Sohn and D Zhang and S Ding and H Zhou and J Wang and J Jiang, INTERNATIONAL JOURNAL OF PLASTICITY, 165, 103619 (2023). (DOI: 10.1016/j.ijplas.2023.103619) (abstract)

Surface water in C-S-H: Effect of the temperature on (de)sorption, T Honorio and F Masara and S Poyet and F Benboudjema, CEMENT AND CONCRETE RESEARCH, 169, 107179 (2023). (DOI: 10.1016/j.cemconres.2023.107179) (abstract)

Regulating the dislocation-nanocluster interactions by electrical pulses to alleviate material hardening, BQ Li and R Ma and SY Qin and XF Zhang, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 874, 145064 (2023). (DOI: 10.1016/j.msea.2023.145064) (abstract)

Visualizing the disordered nuclear transport machinery in situ, M Yu and M Heidari and S Mikhaleva and PS Tan and S Mingu and H Ruan and CD Reinkemeier and A Obarska-Kosinska and M Siggel and M Beck and G Hummer and EA Lemke, NATURE, 617, 162-+ (2023). (DOI: 10.1038/s41586-023-05990-0) (abstract)

Atomistic Simulations of the Crystalline-to-Amorphous Transformation of ?-Al2O3 Nanoparticles: Delicate Interplay between Lattice Distortions, Stresses, and Space Charges, S Gramatte and LPH Jeurgens and O Politano and JAS Greminger and F Baras and A Xomalis and V Turlo, LANGMUIR, 39, 6301-6315 (2023). (DOI: 10.1021/acs.langmuir.2c03292) (abstract)

A Maxwell relation for dynamical timescales with application to the pressure and temperature dependence of water self-diffusion and shear viscosity, ZA Piskulich and AK Borkowski and WH Thompson, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 12820-12832 (2023). (DOI: 10.1039/d3cp01386c) (abstract)

Frictional properties of MoS2 on a multi-level rough wall under starved lubrication, CL Yi and CZ Hu and L Shi and ML Bai and YB Li and DW Tang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 14348-14358 (2023). (DOI: 10.1039/d3cp01288c) (abstract)

The biomechanical role of the functionally graded microfibrils in the wood cell wall, MY Chen and C Zhang and LL Ke, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 175, 105296 (2023). (DOI: 10.1016/j.jmps.2023.105296) (abstract)

Thermal transport properties and lattice vibration modes in crystalline and amorphous LaMgAl11O19, WJ Huang and JW Che and XZ Wang and NC Peng, JOURNAL OF ALLOYS AND COMPOUNDS, 955, 170245 (2023). (DOI: 10.1016/j.jallcom.2023.170245) (abstract)

Investigation of the effect of stainless-steel grain size on the continuity of graphene frictional behavior using molecular dynamics (MD) simulation, WM Guo and QS Bai and YH Dou and HF Wang and SD Chen, COMPUTATIONAL MATERIALS SCIENCE, 226, 112210 (2023). (DOI: 10.1016/j.commatsci.2023.112210) (abstract)

Size-Pore-Dependent Methanol Sequestration from Water-Methanol Mixtures by an Embedded Graphene Slit, R Bellido-Peralta and F Leoni and C Calero and G Franzese, MOLECULES, 28, 3697 (2023). (DOI: 10.3390/molecules28093697) (abstract)

Insights into solvent and surface charge effects on Volmer step kinetics on Pt (111), JC Wilson and S Caratzoulas and DG Vlachos and YS Yan, NATURE COMMUNICATIONS, 14, 2384 (2023). (DOI: 10.1038/s41467-023-37935-6) (abstract)

Solvent-derived defects suppress adsorption in MOF-74, Y Fu and YF Yao and AC Forse and JH Li and K Mochizuki and JR Long and JA Reimer and G De Paëpe and XQ Kong, NATURE COMMUNICATIONS, 14, 2386 (2023). (DOI: 10.1038/s41467-023-38155-8) (abstract)

Morphological transformations of vesicles with confined flexible filaments, C Shi and GJ Zou and ZM Wu and M Wang and XY Zhang and HJ Gao and X Yi, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2300380120 (2023). (DOI: 10.1073/pnas.2300380120) (abstract)

Isolating the Effect of Crosslink Densities on Mechanical Properties of Isotactic Polypropylene Using Dissipative Particle Dynamics, Y Suganuma and JA Elliott, MACROMOLECULAR THEORY AND SIMULATIONS, 32 (2023). (DOI: 10.1002/mats.202300014) (abstract)

Interlayer structure and dynamic properties of CTMAB-montmorillonite: experiment and molecular dynamics, W Yang and XH Xia and XY Liu and SQ Zhang, RSC ADVANCES, 13, 13324-13336 (2023). (DOI: 10.1039/d3ra01834b) (abstract)

Site-Averaged Ab Initio Kinetics: Importance Learning for Multistep Reactions on Amorphous Supports, AS Zadeh and SA Khan and C Vandervelden and B Peters, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 2873-2886 (2023). (DOI: 10.1021/acs.jctc.3c00160) (abstract)

Nonadditive Interactions Unlock Small-Particle Mobility in Binary Colloidal Monolayers, JG Raybin and RB Wai and NS Ginsberg, ACS NANO, 17, 8303-8314 (2023). (DOI: 10.1021/acsnano.2c12668) (abstract)

Probing Accuracy-Speedup Tradeoff in Machine Learning Surrogates for Molecular Dynamics Simulations, FB Sun and JCS Kadupitiya and V Jadhao, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 4606-4618 (2023). (DOI: 10.1021/acs.jctc.2c01282) (abstract)

On the Friction Behavior of SiO2 Tip Sliding on the Au(111) Surface: How Does an Amorphous SiO2 Tip Produce Regular Stick-Slip Friction and Friction Duality?, RG Xu and GA Zhang and Y Xiang and YS Leng, LANGMUIR, 39, 6425-6432 (2023). (DOI: 10.1021/acs.langmuir.3c00237) (abstract)

Investigating the influence of pull-out speed on the interfacial properties and the pull-out behavior of CNT/polymer nanocomposites, R Yazdanparast and R Rafiee, COMPOSITE STRUCTURES, 316, 117049 (2023). (DOI: 10.1016/j.compstruct.2023.117049) (abstract)

Nanoindentation of tungsten: From interatomic potentials to dislocation plasticity mechanisms, FJ Domínguez-Gutiérrez and P Grigorev and A Naghdi and J Byggmästar and GY Wei and TD Swinburne and S Papanikolaou and MJ Alava, PHYSICAL REVIEW MATERIALS, 7, 043603 (2023). (DOI: 10.1103/PhysRevMaterials.7.043603) (abstract)

Structure and dynamics of dynamic covalent cross-linked PEOs and PEO/LiPF6 electrolytes: a coarse-grained simulation study, TF Wu and P Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 14530-14537 (2023). (DOI: 10.1039/d3cp00905j) (abstract)

Molecular Dynamics Study of SiC Nanoparticle Effect on Crack Growth in Ti-6Al-4V Alloy, BP Asadollahi and MP Panah and R Sabetvand, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE (2023). (DOI: 10.1007/s11665-023-08217-5) (abstract)

Effect of solute distribution on the screw dislocation motion in bcc Fe-based systems, RK Barik and S Biswal and A Dutta and D Chakrabarti and A Ghosh, COMPUTATIONAL MATERIALS SCIENCE, 226, 112211 (2023). (DOI: 10.1016/j.commatsci.2023.112211) (abstract)

Carbon layers on Pt/TiO2 induced dramatic promotion of photocatalytic H2 production: a combined experimental and computation study, M Zhou and ST Xue and Q Feng and X Liang and WC Wu and YL Zhou and MM Ni and XD Zheng and S Xu and J Zhao and ZY Li, MATERIALS TODAY ENERGY, 34, 101294 (2023). (DOI: 10.1016/j.mtener.2023.101294) (abstract)

Effect of hydrogen on plasticity of a-Fe: A multi-scale assessment, P Kumar and MM Ludhwani and S Das and V Gavini and A Kanjarla and I Adlakha, INTERNATIONAL JOURNAL OF PLASTICITY, 165, 103613 (2023). (DOI: 10.1016/j.ijplas.2023.103613) (abstract)

Programmed Self-Assembly of DNA Nanosheets with Discrete Single- Molecule Thickness and Interfacial Mechanics: Design, Simulation, and Characterization, K Cervantes-Salguero and YAG Fosado and W Megone and JE Gautrot and M Palma, MOLECULES, 28, 3686 (2023). (DOI: 10.3390/molecules28093686) (abstract)

Assessing phonon coherence using spectroscopy, ZW Zhang and YY Guo and M Bescond and M Nomura and S Volz and J Chen, PHYSICAL REVIEW B, 107, 155426 (2023). (DOI: 10.1103/PhysRevB.107.155426) (abstract)

Autonomous identification of Lindemann atoms based on deep learning, YK Peng and Z Tian and LL Liu and Q Zheng, MATERIALS TODAY COMMUNICATIONS, 35, 106053 (2023). (DOI: 10.1016/j.mtcomm.2023.106053) (abstract)

An atomistic study of plastic deformation of SmCo5 by amorphous shear bands, NN Wang and HB Luo and L Liu and Y Ding and RJ Chen and XY Zhang and XH Yao and I Szlufarska and AR Yan, MATERIALS TODAY COMMUNICATIONS, 35, 106002 (2023). (DOI: 10.1016/j.mtcomm.2023.106002) (abstract)

Imaging the strain evolution of a platinum nanoparticle under electrochemical control, C Atlan and C Chatelier and I Martens and M Dupraz and A Viola and N Li and L Gao and SJ Leake and TU Schülli and J Eymery and F Maillard and MI Richard, NATURE MATERIALS, 22, 754-+ (2023). (DOI: 10.1038/s41563-023-01528-x) (abstract)

Influences of C, Si and Mn on the wear resistance of coiled tubing steel, YQ Tang and DY Li, WEAR, 524, 204854 (2023). (DOI: 10.1016/j.wear.2023.204854) (abstract)

Vapor Deposition Growth of SiC Crystal on 4H-SiC Substrate by Molecular Dynamics Simulation, KL Wu and QS Mei and HW Liu and SJ Zhou and B Gao and CL Li and S Liu and L Wan, CRYSTALS, 13, 715 (2023). (DOI: 10.3390/cryst13050715) (abstract)

Ordered and amorphous phases of polyacrylonitrile: Effect of tensile deformation of structure on relaxation and glass transition, SK Yao and CY Li and M Jackson and A Strachan, POLYMER, 277, 125969 (2023). (DOI: 10.1016/j.polymer.2023.125969) (abstract)

Shock-induced reactive molecular dynamics simulation in sodium aluminosilicate hydrate: Wave propagation, mechanical response, and structural deformation, YM Tu and MX Fang and T Guo and TF Wang and L Yuan and P Shi and G Sas and L Elfgren, JOURNAL OF NON-CRYSTALLINE SOLIDS, 612, 122350 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122350) (abstract)

Development of a Ni-Al reactive force field for Ni-based superalloy: revealing electrostatic effects on mechanical deformation, W Du and X Fan and H Li and D Zhai and Y Liu, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 24, 4454-4467 (2023). (DOI: 10.1016/j.jmrt.2023.04.038) (abstract)

De Novo Evolution of an Antibody-Mimicking Multivalent Aptamer via a DNA Framework, LL Tang and MJ Huang and MJ Zhang and YF Pei and Y Liu and Y Wei and CY Yang and T Xie and D Zhang and RH Zhou and YL Song and J Song, SMALL METHODS, 7 (2023). (DOI: 10.1002/smtd.202300327) (abstract)

Inhibition of electric field on inception soot formation: A ReaxFF MD and DFT study, WJ Zhou and X Pan and MH Wai and ZJ Jia and WX Zhou and L Yang, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 48, 15695-15708 (2023). (DOI: 10.1016/j.ijhydene.2022.12.347) (abstract)

Breathable MOFs Layer on Atomically Grown 2D SnS2 for Stable and Selective Surface Activation, GS Kim and Y Lim and J Shin and J Yim and S Hur and HC Song and SH Baek and SK Kim and J Kim and CY Kang and JS Jang, ADVANCED SCIENCE, 10 (2023). (DOI: 10.1002/advs.202301002) (abstract)

Lattice thermal conductivity and Young's modulus of XN4 (X = Be, Mg and Pt) 2D materials using machine learning interatomic potentials, K Ghorbani and P Mirchi and S Arabha and A Rajabpour and S Volz, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 12923-12933 (2023). (DOI: 10.1039/d3cp00746d) (abstract)

Phase behavior and dynamics in a colloid-polymer mixture under spherical confinement, A Bera and K Binder and SA Egorov and SK Das, SOFT MATTER, 19, 3386-3397 (2023). (DOI: 10.1039/d3sm00362k) (abstract)

Effect of Pressure on the Dynamics of Iodide Defects in Methylammonium Lead Iodide: An Atomistic Simulation, RE Brophy and M Kateb and K Torfason and GA Nemnes and HG Svavarsson and I Pintilie and A Manolescu, JOURNAL OF PHYSICAL CHEMISTRY C (2023). (DOI: 10.1021/acs.jpcc.3c00657) (abstract)

Enhanced antimony removal within lamellar nanoconfined interspaces through a self-cleaning MXene@CNF@FeOOH water purification membrane, KM Wan and TM Fang and WL Zhang and GM Ren and X Tang and ZZ Ding and Y Wang and PF Qi and XM Liu, CHEMICAL ENGINEERING JOURNAL, 465, 143018 (2023). (DOI: 10.1016/j.cej.2023.143018) (abstract)

Crystal Polymorph Selection Mechanism of Hard Spheres Hidden in the Fluid, W Gispen and GM Coli and R van Damme and CP Royall and M Dijkstra, ACS NANO, 17, 8807-8814 (2023). (DOI: 10.1021/acsnano.3c02182) (abstract)

Graphullerite: A Thermally Conductive and Remarkably Ductile Allotrope of Polymerized Carbon, CJ Dionne and MA Rahman and A Giri, ACS OMEGA, 8, 15751-15758 (2023). (DOI: 10.1021/acsomega.3c01412) (abstract)

Molecular insights into enhanced water evaporation from a hybrid nanostructured surface with hydrophilic and hydrophobic domains, ZQ Wang and M An and DS Chen and YJ Yuan and XT Xu and SW Sharshir and B Yuliarto and FB Zhu and XH Sun and S Gao and Y Yamauchi, CHEMICAL ENGINEERING JOURNAL, 465, 142838 (2023). (DOI: 10.1016/j.cej.2023.142838) (abstract)

Effects of structure and strain rate on deformation mechanism of twin lamellar Al0.3CoCrFeNi alloys, TN Vu and VT Pham and TH Fang, JOURNAL OF ALLOYS AND COMPOUNDS, 954, 170174 (2023). (DOI: 10.1016/j.jallcom.2023.170174) (abstract)

Percolation transitions of confinement-induced layering and intralayer structural orders in three-dimensional Yukawa liquids, YC Zhao and HW Hu and I Lin, PHYSICAL REVIEW E, 107, 044119 (2023). (DOI: 10.1103/PhysRevE.107.044119) (abstract)

Field-driven cluster formation in two-dimensional colloidal binary mixtures, DW Qian and MO de la Cruz, PHYSICAL REVIEW E, 107, 044605 (2023). (DOI: 10.1103/PhysRevE.107.044605) (abstract)

Hydrodynamic effects in kinetics of phase separation in binary fluids: Critical versus off-critical compositions, K Das and SK Das, PHYSICAL REVIEW E, 107, e044116 (2023). (DOI: 10.1103/PhysRevE.107.044116) (abstract)

Improvement in CO2 geo-sequestration in saline aquifers by viscosification: From molecular scale to core scale, S Afra and M Alhosani and A Firoozabadi, INTERNATIONAL JOURNAL OF GREENHOUSE GAS CONTROL, 125, 103888 (2023). (DOI: 10.1016/j.ijggc.2023.103888) (abstract)

Noble gas (He, Ne, and Ar) solubilities in high-pressure silicate melts calculated based on deep-potential modeling, K Wang and XC Lu and XD Liu and K Yin, GEOCHIMICA ET COSMOCHIMICA ACTA, 350, 57-68 (2023). (DOI: 10.1016/j.gca.2023.03.032) (abstract)

Conformability of flexible sheets on spherical surfaces, SY Liu and JL He and YF Rao and ZH Dai and HL Ye and JC Tanir and Y Li and NS Lu, SCIENCE ADVANCES, 9, eadf2709 (2023). (DOI: 10.1126/sciadv.adf2709) (abstract)

Ultraslow Settling Kinetics of Frictional Cohesive Powders, K Nan and RS Hoy, PHYSICAL REVIEW LETTERS, 130, 166102 (2023). (DOI: 10.1103/PhysRevLett.130.166102) (abstract)

Laser assisted fabrication of mechanochemically robust Ti3Au intermetallic at Au-Ti interface, O Bialas and ANS Appiah and M Wala and A Kunwar and A Wozniak and PM Nuckowski and W Simka and P Raback and M Adamiak, ENGINEERING SCIENCE AND TECHNOLOGY-AN INTERNATIONAL JOURNAL- JESTECH, 42, 101413 (2023). (DOI: 10.1016/j.jestch.2023.101413) (abstract)

Effects of void shape and location on the fracture and plastic deformation of Cu (crystalline) /Cu64Zr36 (amorphous) composites, YL Li and WP Wu and D Sopu and J Eckert, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 24 (2023). (DOI: 10.1016/j.jmrt.2023.04.057) (abstract)

Nano-tribological behavior of CuCoCrFeNi high-entropy alloys at cryogenic temperature: A molecular dynamics study, G Lei and Y Zhang and HT Gao and XH Cui and HL Yu, JOURNAL OF APPLIED PHYSICS, 133, 155901 (2023). (DOI: 10.1063/5.0142135) (abstract)

Volumetric and Energetic Properties of Polystyrene and Polyethylene Oxide Affected by Thermal Cycling, B Minisini and A Soldera, MACROMOLECULAR THEORY AND SIMULATIONS, 32 (2023). (DOI: 10.1002/mats.202300008) (abstract)

Thermal Conductivities of PtX2 (X = S, Se, and Te) Monolayers: A Comprehensive Molecular Dynamics Study, HS Qin and GQ Zhang and K Ren and QX Pei, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 8411-8417 (2023). (DOI: 10.1021/acs.jpcc.3c02396) (abstract)

Quantitative tests revealing hydrogen-enhanced dislocation motion in α-iron, LC Huang and DK Chen and DG Xie and SZ Li and Y Zhang and T Zhu and D Raabe and E Ma and J Li and ZW Shan, NATURE MATERIALS, 22, 710-+ (2023). (DOI: 10.1038/s41563-023-01537-w) (abstract)

App-Free Method for Visualization of Polymers in 3D and Augmented Reality, H Roshandel and M Shammami and SY Lin and YP Wong and PL Diaconescu, JOURNAL OF CHEMICAL EDUCATION, 100, 2039-2044 (2023). (DOI: 10.1021/acs.jchemed.2c01131) (abstract)

Analysis of the effect of tool geometry on the cutting process of polycrystalline Fe-Cr-W alloy based on molecular dynamics simulation, TW Zhou and QT Wu and GF Zhao and ZZ Wang and B Guo and H Wu, JOURNAL OF MANUFACTURING PROCESSES, 95, 405-414 (2023). (DOI: 10.1016/j.jmapro.2023.04.029) (abstract)

Semi-hollow LTA zeolite membrane for water permeation in simulated CO2 hydrogenation to methanol, GQ Song and WJ Zhou and C Li and ZG Wang and FY Hu and TC Wang and ZW Li and AJ Tang and MP Harold and SM Liu and S Kawi, JOURNAL OF MEMBRANE SCIENCE, 678, 121666 (2023). (DOI: 10.1016/j.memsci.2023.121666) (abstract)

Transition between a nano-sized prismatic dislocation loop and vacancy cluster in α-iron: An atomic scale study, M Vijendran and R Matsumoto, COMPUTATIONAL MATERIALS SCIENCE, 225, 112195 (2023). (DOI: 10.1016/j.commatsci.2023.112195) (abstract)

Compositional effects on dislocation properties in NiCo and NiFe alloys using atomistic simulations, S Hayakawa and JT Li and J Bommidi and HX Xu, COMPUTATIONAL MATERIALS SCIENCE, 225, 112191 (2023). (DOI: 10.1016/j.commatsci.2023.112191) (abstract)

Atomic-resolution observations of silver segregation in a 111 tilt grain boundary in copper, L Langenohl and T Brink and G Richter and G Dehm and CH Liebscher, PHYSICAL REVIEW B, 107, 134112 (2023). (DOI: 10.1103/PhysRevB.107.134112) (abstract)

Amorphous Zirconia-doped Tantala modeling and simulations using explicit multi-element spectral neighbor analysis machine learning potentials (EME-SNAP), J Jiang and XG Li and AS Mishkin and R Zhang and R Bassiri and JN Fry and MM Fejer and HP Cheng, PHYSICAL REVIEW MATERIALS, 7, 045602 (2023). (DOI: 10.1103/PhysRevMaterials.7.045602) (abstract)

Mechanisms of nucleation and defect growth in undercooled melt containing oxide clusters, S Kavousi and MA Zaeem, ACTA MATERIALIA, 252, 118942 (2023). (DOI: 10.1016/j.actamat.2023.118942) (abstract)

Depolymerization of plastics by means of electrified spatiotemporal heating, Q Dong and AD Lele and XP Zhao and SK Li and SC Cheng and YQ Wang and MJ Cui and M Guo and AH Brozena and Y Lin and TY Li and L Xu and AL Qi and IG Kevrekidis and JG Mei and XJ Pan and DX Liu and YG Ju and LB Hu, NATURE, 616, 488-+ (2023). (DOI: 10.1038/s41586-023-05845-8) (abstract)

Synthesis and mechanical properties of highly structure-controlled Zr- based metallic glasses by thermal rejuvenation technique, W Guo and T Niiyama and R Yamada and M Wakeda and J Saida, JOURNAL OF PHYSICS- CONDENSED MATTER, 35, 154004 (2023). (DOI: 10.1088/1361-648X/acb8a0) (abstract)

Cooperative diffusion in body-centered cubic iron in Earth and super- Earths' inner core conditions, M Ghosh and S Zhang and LM Hu and SX Hu, JOURNAL OF PHYSICS-CONDENSED MATTER, 35, 154002 (2023). (DOI: 10.1088/1361-648X/acba71) (abstract)

Effects of location and size of Kirkendall voids on mechanical response of Cu/Sn solder joint under tension, CD Wu and KW Liu, MOLECULAR SIMULATION, 49, 885-892 (2023). (DOI: 10.1080/08927022.2023.2202754) (abstract)

Interfacial thermal resistance calculations for weak solid-liquid atom interactions using equilibrium molecular dynamics, XY Zhang and K Fujiwara and M Shibahara, MOLECULAR SIMULATION, 49, 954-965 (2023). (DOI: 10.1080/08927022.2023.2202763) (abstract)

Insights into the role of water concentrations on nanomechanical behavior of type I collagen-hyaluronan interfaces in annulus fibrosus: A molecular dynamics investigation, S Bhattacharya and DK Dubey, INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN BIOMEDICAL ENGINEERING, 39, e3713 (2023). (DOI: 10.1002/cnm.3713) (abstract)

Single-Molecule Structure and Topology of Kinetoplast DNA Networks, PY He and AJ Katan and L Tubiana and C Dekker and D Michieletto, PHYSICAL REVIEW X, 13, 021010 (2023). (DOI: 10.1103/PhysRevX.13.021010) (abstract)

Thermal Conductivity of a Two-Dimensional Diamondene Sheet: A Molecular Study, Y Yang and SC Li and JH Zhao and C Zhang and N Wei, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 8247-8255 (2023). (DOI: 10.1021/acs.jpcc.3c00016) (abstract)

The effect of grain boundary on irradiation resistance of CoCrCuFeNi high entropy alloy, R Li and YD Li and Y Liu and Q Peng, COMPUTATIONAL MATERIALS SCIENCE, 225, 112185 (2023). (DOI: 10.1016/j.commatsci.2023.112185) (abstract)

Grain boundary softening from stress assisted helium cavity coalescence in ultrafine-grained tungsten, WS Cunningham and Y Zhang and SL Thomas and O El-Atwani and YQ Wang and JR Trelewicz, ACTA MATERIALIA, 252, 118948 (2023). (DOI: 10.1016/j.actamat.2023.118948) (abstract)

Gaussian approximation potentials for accurate thermal properties of two-dimensional materials, T Kocabas and M Keçeli and A Vázquez- Mayagoitia and C Sevik, NANOSCALE, 15, 8772-8780 (2023). (DOI: 10.1039/d3nr00399j) (abstract)

Computational simulation of self-cleaning carbon-based membranes with zeolite porous structure for desalination, YT Niu and K Meng and S Ming and H Chen and XH Yu and J Rong and XY Li, DIAMOND AND RELATED MATERIALS, 136, 109925 (2023). (DOI: 10.1016/j.diamond.2023.109925) (abstract)

Achieving superb strength in single-phase FCC alloys via maximizing volume misfit, ZT Li and SH Ma and SJ Zhao and WD Zhang and F Peng and Q Li and T Yang and CY Wu and DX Wei and YC Chou and PK Liaw and YF Gao and ZG Wu, MATERIALS TODAY, 63, 108-119 (2023). (DOI: 10.1016/j.mattod.2023.02.012) (abstract)

The critical role of the donor polymer in the stability of high- performance non-fullerene acceptor organic solar cells, YW Wang and J Luke and A Privitera and N Rolland and C Labanti and G Londi and V Lemaur and DTW Toolan and AJ Sneyd and S Jeong and DP Qian and Y Olivier and L Sorace and JS Kim and D Beljonne and Z Li and AJ Gillett, JOULE, 7, 810-829 (2023). (DOI: 10.1016/j.joule.2023.03.002) (abstract)

Collaborative mechanisms boost the nanoscale boiling heat transfer at functionalized gold surfaces, YX Xu and YG Zhou, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 210, 124179 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124179) (abstract)

Restricted CO2/CH4 diffusion in nanopores: A quantitative framework to characterize nanoconfinement effect of shale organic pore, KC Zeng and PX Jiang and RA Xu, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 210, 124178 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124178) (abstract)

Mechanism of sluggish diffusion under rough energy landscape, B Xu and J Zhang and YX Xiong and SH Ma and Y Osetsky and SJ Zhao, CELL REPORTS PHYSICAL SCIENCE, 4, 101337 (2023). (DOI: 10.1016/j.xcrp.2023.101337) (abstract)

Molecular Dynamics Simulations of Stretch-Induced Crystal Changes in Crystallized Polyethylene/Carbon Nanotubes Nanocomposites, YH Zhou and J Yang and ZP Zhou and TF Hao and YJ Nie, CHINESE JOURNAL OF POLYMER SCIENCE, 41, 1425-1438 (2023). (DOI: 10.1007/s10118-023-2974-7) (abstract)

Insight into Oxygen Transport in Solid and High-Surface-Area Carbon Supports of Proton Exchange Membrane Fuel Cells, JB You and ZF Zheng and XJ Cheng and HY Li and CH Fu and LX Luo and GH Wei and SY Shen and XH Yan and JL Zhang, ACS APPLIED MATERIALS & INTERFACES, 15, 21457-21466 (2023). (DOI: 10.1021/acsami.3c01631) (abstract)

Liquid-Phase Friction of Two-Dimensional Molybdenum Disulfide at the Atomic Scale, DL Zhang and MZ Huang and LH Klausen and Q Li and SZ Li and MD Dong, ACS APPLIED MATERIALS & INTERFACES, 15, 21595-21601 (2023). (DOI: 10.1021/acsami.3c00221) (abstract)

SiCO Ceramics as Storage Materials for Alkali Metals/Ions: Insights on Structure Moieties from Solid-State NMR and DFT Calculations, E Sic and J Rohrer and E Ricohermoso and K Albe and E Ionescu and R Riedel and H Breitzke and T Gutmann and G Buntkowsky, CHEMSUSCHEM, 16, e202202241 (2023). (DOI: 10.1002/cssc.202202241) (abstract)

Rapid activation of non-oriented mechanophores via shock loading and spallation, BW Hamilton and A Strachan, PHYSICAL REVIEW MATERIALS, 7, 045601 (2023). (DOI: 10.1103/PhysRevMaterials.7.045601) (abstract)

Influence of Curing Agents Molecular Structures on Interfacial Characteristics of Graphene/Epoxy Nanocomposites: A Molecular Dynamics Framework, S Siahtiri and AA Sahraei and AH Mokarizadeh and M Baghani and M Bodaghi and M Baniassadi, MACROMOLECULAR MATERIALS AND ENGINEERING, 308 (2023). (DOI: 10.1002/mame.202300030) (abstract)

A Deep Neural Network Potential to Study the Thermal Conductivity of MnBi2Te4 and Bi2Te3/MnBi2Te4 Superlattice, RJ Qu and YW Lv and ZH Lu, JOURNAL OF ELECTRONIC MATERIALS, 52, 4475-4483 (2023). (DOI: 10.1007/s11664-023-10403-z) (abstract)

Aluminum nanotubes as an efficient catalyst for hydrogen production via thermochemical water splitting: a reactive molecular dynamics simulation, S Kumar and RK Sahu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 13487-13497 (2023). (DOI: 10.1039/d3cp00890h) (abstract)

Insights into the 3D permeable pore structure within novel monodisperse mesoporous silica nanoparticles by cryogenic electron tomography, YD Xia and JF Liu and R Kancharla and JY Li and SM Hatamlee and G Ren and V Semeykina and A Hamed and JJ Kane, NANOSCALE ADVANCES, 5, 2879-2886 (2023). (DOI: 10.1039/d3na00145h) (abstract)

Superior strength-plasticity synergy in a heterogeneous lamellar Ti 2 AlC/TiAl composite with unique interfacial microstructure, P Liu and B Hou and AQ Wang and JP Xie and ZB Wang and F Ye, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 159, 21-32 (2023). (DOI: 10.1016/j.jmst.2023.03.011) (abstract)

Unveiling load carriers between nanoparticles capable of passing through a glassy disordered phase: A theoretical multiscale analysis, Y Kim and J Choi, ACTA MATERIALIA, 252, 118950 (2023). (DOI: 10.1016/j.actamat.2023.118950) (abstract)

Insights into nanoparticle shape transformation by energetic ions, AA Leino and VE Jantunen and P Mota-Santiago and P Kluth and F Djurabekova, SCIENTIFIC REPORTS, 13 (2023). (DOI: 10.1038/s41598-023-33152-9) (abstract)

Graph theory-based structural analysis on density anomaly of silica glass, AR Tan and S Urata and M Yamada and R Gómez-Bombarelli, COMPUTATIONAL MATERIALS SCIENCE, 225, 112190 (2023). (DOI: 10.1016/j.commatsci.2023.112190) (abstract)

Diffusion behavior determined by the new n-body potential in highly immiscible W/Cu system through molecular dynamics simulations, K Wang and X Chen and SY Huang and XY Chen and ZM Wang and Y Huang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 24, 3731-3745 (2023). (DOI: 10.1016/j.jmrt.2023.04.068) (abstract)

Chemical short range order and deformation mechanism of a refractory high entropy alloy HfNbTaZr under nanoindentation: An atomistic study, Y Chen and SW Reng and J Peng and XB Liu, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 24, 3588-3598 (2023). (DOI: 10.1016/j.jmrt.2023.04.074) (abstract)

Molecular dynamics study of the tensile properties of gold nanocrystalline films irradiated by gallium Ions, S Xu and XF Fan and CZ Gu and WT Zheng and DJ Singh, JOURNAL OF NUCLEAR MATERIALS, 581, 154448 (2023). (DOI: 10.1016/j.jnucmat.2023.154448) (abstract)

Atomistic insights into bias-induced oxidation on passivated silicon surface through ReaxFF MD simulation, J Gao and XC Luo and WK Xie and Y Qin and RMM Hasan and PF Fan, APPLIED SURFACE SCIENCE, 626, 157253 (2023). (DOI: 10.1016/j.apsusc.2023.157253) (abstract)

Ultraflexible two-dimensional Janus heterostructure superlattice: a novel intrinsic wrinkled structure, K Ren and GQ Zhang and LF Zhang and HS Qin and G Zhang, NANOSCALE, 15, 8654-8661 (2023). (DOI: 10.1039/d3nr00429e) (abstract)

Development of a coarse-grained model for surface-functionalized gold nanoparticles: towards an accurate description of their aggregation behavior, E Petretto and P Campomanes and S Vanni, SOFT MATTER, 19, 3290-3300 (2023). (DOI: 10.1039/d3sm00094j) (abstract)

Super Proton Conductivity Through Control of Hydrogen-Bonding Networks in Flexible Metal-Organic Frameworks, NH Kwon and SH Han and J Kim and ES Cho, SMALL, 19, 2301122 (2023). (DOI: 10.1002/smll.202301122) (abstract)

Optimization of interfacial mixing for thermal transport along Si/Ge heterostructures: A molecular dynamics study, RK Kelayeh and A Rajabpour and E Taheran and Y Bahari, APPLIED SURFACE SCIENCE, 626, 157236 (2023). (DOI: 10.1016/j.apsusc.2023.157236) (abstract)

Quantum mechanical and classical calculation of the transport and relaxation properties of HeMIDLINE HORIZONTAL ELLIPSISCO2 complex using a new PES, E Nemati-Kande and F Aghababaei and S Sadeghi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 13521-13532 (2023). (DOI: 10.1039/d2cp05924j) (abstract)

Transfer Learning Facilitates the Prediction of Polymer-Surface Adhesion Strength, JL Shi and F Albreiki and YJ Colón and S Srivastava and JK Whitmer, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 4631-4640 (2023). (DOI: 10.1021/acs.jctc.2c01314) (abstract)

Molecular dynamics simulation of thermomechanical fatigue properties of Ni-based single crystal superalloys, WP Wu and ZJ Ding and YL Li and C Yu and GZ Kang, INTERNATIONAL JOURNAL OF FATIGUE, 173, 107667 (2023). (DOI: 10.1016/j.ijfatigue.2023.107667) (abstract)

Dielectric permittivity of C-S-H, SA Hamadouche and T Honorio and T Bore and F Benboudjema and F Daout and E Vourch, CEMENT AND CONCRETE RESEARCH, 169, 107178 (2023). (DOI: 10.1016/j.cemconres.2023.107178) (abstract)

Research on pore closure behavior and microstructure evolution during hot isostatic pressing of Ti6Al4V alloy casting, W Li and Q Xu and YJ Yin and JX Zhou and H Nan, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY- JMR&T, 24, 3628-3642 (2023). (DOI: 10.1016/j.jmrt.2023.04.027) (abstract)

Analysis of grain-boundary segregation of hydrogen in bcc-Fe polycrystals via a nano-polycrystalline grain-boundary model, K Ito and Y Tanaka and K Tsutsui and H Sawada, COMPUTATIONAL MATERIALS SCIENCE, 225, 112196 (2023). (DOI: 10.1016/j.commatsci.2023.112196) (abstract)

Strain driven anomalous anisotropic enhancement in the thermoelectric performance of monolayer MoS2, S Chaudhuri and A Bhattacharya and AK Das and GP Das and BN Dev, APPLIED SURFACE SCIENCE, 626, 157139 (2023). (DOI: 10.1016/j.apsusc.2023.157139) (abstract)

Microstructure evolution during sintering: discrete element method approach, L Engelke and L Brendel and DE Wolf, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 106, 5022-5032 (2023). (DOI: 10.1111/jace.19131) (abstract)

Shear Responsive Gelation of Aqueous Polyacrylic Acid-co- polyacrylamide: Molecular Mechanism and Tribological Applications, WH Cao and P Ding and Q Ding and CB Liu and W Yu and LL Hu, ACS APPLIED POLYMER MATERIALS, 5, 3247-3255 (2023). (DOI: 10.1021/acsapm.2c02021) (abstract)

The structure and energy of symmetric tilt grain boundaries in tungsten, XR Zheng and XS Kong and XL Li and XY Li and YE Zhang and C Liu, JOURNAL OF NUCLEAR MATERIALS, 581, 154442 (2023). (DOI: 10.1016/j.jnucmat.2023.154442) (abstract)

Structure and thermodynamics of water adsorption in NU-1500-Cr, CH Ho and ML Valentine and ZJ Chen and HM Xie and O Farha and W Xiong and F Paesani, COMMUNICATIONS CHEMISTRY, 6, 70 (2023). (DOI: 10.1038/s42004-023-00870-0) (abstract)

Decoupling effects of C3H3/C4H5/i-C4H5/CN radicals on the formation and growth of aromatics: A ReaxFF molecular dynamics study, P Zhang and H Wu and K Zhang and XL Lv and XB Cheng, JOURNAL OF AEROSOL SCIENCE, 171, 106185 (2023). (DOI: 10.1016/j.jaerosci.2023.106185) (abstract)

Composition effects on thermodynamic properties and interfacial structure in styrene-butadiene rubber: A combined experimental and simulation study, RF Shi and J Ma and XY Song and BC Zhan and XF Xu and SL Zhao and JH He, CHEMICAL ENGINEERING SCIENCE, 275, 118750 (2023). (DOI: 10.1016/j.ces.2023.118750) (abstract)

A nanoscroll robustly formed by self-folding a γ-graphyne ribbon on a CNT, B Song and K Cai and P Jia and QH Qin, COMPUTATIONAL MATERIALS SCIENCE, 225, 112163 (2023). (DOI: 10.1016/j.commatsci.2023.112163) (abstract)

Combining MD-LAMMPS and MC-McChasy2 codes for dislocation simulations of Ni single crystal structure, C Mieszczynski and P Jozwik and K Skrobas and K Stefanska-Skrobas and R Ratajczak and J Jagielski and F Garrido and E Wyszkowska and A Azarov and K Lorenz and E Alves, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 540, 38-44 (2023). (DOI: 10.1016/j.nimb.2023.04.010) (abstract)

Pyro-layered heterostructured nanosheet membrane for hydrogen separation, RX Wang and JH Qian and XF Chen and ZX Low and Y Chen and HY Ma and HA Wu and CM Doherty and D Acharya and ZL Xie and MR Hill and W Shen and FC Wang and HT Wang, NATURE COMMUNICATIONS, 14, 2161 (2023). (DOI: 10.1038/s41467-023-37932-9) (abstract)

Simple and efficient algorithms based on Volterra equations to compute memory kernels and projected cross-correlation functions from molecular dynamics, A Obliger, JOURNAL OF CHEMICAL PHYSICS, 158, 144101 (2023). (DOI: 10.1063/5.0143707) (abstract)

Kinetic reconstruction of free energies as a function of multiple order parameters, Y Goswami and S Sastry, JOURNAL OF CHEMICAL PHYSICS, 158, 144502 (2023). (DOI: 10.1063/5.0144338) (abstract)

Constant Potential and Constrained Charge Ensembles for Simulations of Conductive Electrodes, SR Tee and DJ Searles, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 2758-2768 (2023). (DOI: 10.1021/acs.jctc.3c00153) (abstract)

Effects of Structure Defects on Thermal Transport at the Graphene-Water Interface, XL Zhang and H Chen and DG Qiao and M Yang, ADVANCED MATERIALS INTERFACES, 10, 2202518 (2023). (DOI: 10.1002/admi.202202518) (abstract)

Influence of the twin boundary and Cr segregation on the spalling of Ni-base alloys by large-scale molecular dynamic simulations, HW Zhu and K Wang and SF Xiao and XF Li and WY Hu, JOURNAL OF APPLIED PHYSICS, 133, 145901 (2023). (DOI: 10.1063/5.0140793) (abstract)

Topological Data analysis of Ion Migration Mechanism, R Sato and K Akagi and S Takagi and K Sau and K Kisu and H Li and SI Orimo, JOURNAL OF CHEMICAL PHYSICS, 158, 144116 (2023). (DOI: 10.1063/5.0143387) (abstract)

Multifunctional hyperbranched prepolymers with tailored degree of methylation and methacrylation, N Neumann and S Thinius and G Abels and A Hartwig and K Koschek and L Boskamp, POLYMER, 276, 125886 (2023). (DOI: 10.1016/j.polymer.2023.125886) (abstract)

Water transport in reverse osmosis membranes is governed by pore flow, not a solution-diffusion mechanism, L Wang and JL He and M Heiranian and HQ Fan and LF Song and Y Li and M Elimelech, SCIENCE ADVANCES, 9, eadf8488 (2023). (DOI: 10.1126/sciadv.adf8488) (abstract)

Investigation of the atomic-level microstructural evolution of quadruple-fused α/β titanium particles during sintering, Y Gao and Q Xie and TH Gao and WS Yang and LX Li and YT Liu and YC Liang and Q Chen and Z Tian, JOURNAL OF MOLECULAR LIQUIDS, 381, 121753 (2023). (DOI: 10.1016/j.molliq.2023.121753) (abstract)

Spall damage of solution-treated hot-rolled Inconel 718 superalloy under plate impact, J Xu and S Guo and XY Liu and S Hu and N Zhang and L Lu and B Li and S Luo, JOURNAL OF ALLOYS AND COMPOUNDS, 952, 170090 (2023). (DOI: 10.1016/j.jallcom.2023.170090) (abstract)

Multiscale modeling of irradiation-induced defect evolution in BCC multi principal element alloys, YX Xiong and J Zhang and SH Ma and SS Huang and B Xu and SJ Zhao, JOURNAL OF ALLOYS AND COMPOUNDS, 953, 170084 (2023). (DOI: 10.1016/j.jallcom.2023.170084) (abstract)

A molecular investigation on the effects of OMEX addition on soot inception of diesel pyrolysis, ZH Xing and MW Yu and C Chen and X Jiang, FUEL, 346, 128357 (2023). (DOI: 10.1016/j.fuel.2023.128357) (abstract)

Interactions between Rigid Polyelectrolytes Mediated by Ordering and Orientation of Multivalent Nonspherical Ions in Salt Solutions, H Vahid and A Scacchi and M Sammalkorpi and T Ala-Nissila, PHYSICAL REVIEW LETTERS, 130, 158202 (2023). (DOI: 10.1103/PhysRevLett.130.158202) (abstract)

Helium focused ion beam induced subsurface damage on Si and SiC substrates: experiments and generative deep neural network modeling via position-dependent input, QH Chen and MA Gosalvez and Q Li and Y Xing, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 24, 3363-3382 (2023). (DOI: 10.1016/j.jmrt.2023.03.229) (abstract)

SchNetPack 2.0: A neural network toolbox for atomistic machine learning, KT Schuett and SSP Hessmann and NWA Gebauer and J Lederer and M Gastegger, JOURNAL OF CHEMICAL PHYSICS, 158, 144801 (2023). (DOI: 10.1063/5.0138367) (abstract)

Understanding How Metal-Ligand Coordination Enables Solvent Free Ionic Conductivity in PDMS, XY Zhang and JY Dai and M Tepermeister and Y Deng and JJ Yeo and MN Silberstein, MACROMOLECULES, 56, 3119-3131 (2023). (DOI: 10.1021/acs.macromol.2c02519) (abstract)

Pressure-Controlled Layer-by-Layer to Continuous Oxidation of ZrS2(001) Surface, LQ Yang and R Jaramillo and RK Kalia and A Nakano and P Vashishta, ACS NANO, 17, 7576-7583 (2023). (DOI: 10.1021/acsnano.2c12724) (abstract)

Detecting Liquid-Liquid Phase Separations Using Molecular Dynamics Simulations and Spectral Clustering, M Farshad and MJ DelloStritto and A Sum and V Carneval, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 3682-3689 (2023). (DOI: 10.1021/acs.jpcb.3c00805) (abstract)

Phase behaviour of mixtures of charged soft disks and spheres, V Mazzilli and K Satoh and G Saielli, SOFT MATTER, 19, 3311-3324 (2023). (DOI: 10.1039/d3sm00223c) (abstract)

Buckling and Interfacial Deformation of Fluorescent Poly(N-isopropylacrylamide) Microgel Capsules, F Hagemans and F Camerin and N Hazra and J Lammertz and F Dux and G Del Monte and OV Laukkanen and JJ Crassous and E Zaccarelli and W Richtering, ACS NANO, 17, 7257-7271 (2023). (DOI: 10.1021/acsnano.2c10164) (abstract)

A machine learning methodology to investigate the lattice thermal conductivity of defected PbTe, M Qin and XM Zhang and JB Zhu and YM Yang and ZY Ti and YL Shen and XL Wang and XB Liu and YS Zhang, JOURNAL OF MATERIALS CHEMISTRY A, 11, 10612-10627 (2023). (DOI: 10.1039/d3ta00845b) (abstract)

Dislocation-assisted diffusion-mediated atomic reshuffling in the Kolbe mechanism for micro-twinning in Ni-based superalloys from molecular dynamics simulation, VV Borovikov and MI Mendelev and TM Smith and JW Lawson, SCRIPTA MATERIALIA, 232, 115475 (2023). (DOI: 10.1016/j.scriptamat.2023.115475) (abstract)

Phonon thermal transport in two-dimensional PbTe monolayers via extensive molecular dynamics simulations with a neuroevolution potential, WH Sha and X Dai and SY Chen and BL Yin and FL Guo, MATERIALS TODAY PHYSICS, 34, 101066 (2023). (DOI: 10.1016/j.mtphys.2023.101066) (abstract)

Tetra-penta-deca-hexagonal-graphene (TPDH-graphene) hydrogenation patterns: dynamics and electronic structure, CC Oliveira and M Medina and DS Galvao and PAS Autreto, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 13088-13093 (2023). (DOI: 10.1039/d3cp00186e) (abstract)

A physically-based constitutive model for a novel heat resistant martensitic steel under different cyclic loading modes: Microstructural strengthening mechanisms, K Song and KM Wang and L Zhao and LY Xu and NS Ma and YD Han and KD Hao and LB Zhang and YL Gao, INTERNATIONAL JOURNAL OF PLASTICITY, 165, 103611 (2023). (DOI: 10.1016/j.ijplas.2023.103611) (abstract)

A neural network model for high entropy alloy design, J Wang and H Kwon and HS Kim and BJ Lee, NPJ COMPUTATIONAL MATERIALS, 9, 60 (2023). (DOI: 10.1038/s41524-023-01010-x) (abstract)

Orientation order of a nonpolar molecular fluid compressed into a nanosmall space, D Wang and M Lippmann and J Gaeding and A Ehnes and D Novikov and R Meissner and OH Seeck, NANOSCALE, 15, 8019-8028 (2023). (DOI: 10.1039/d2nr06330a) (abstract)

Molecular dynamics simulation of phase transformation and wear behavior of Ni35Al30Co35 high temperature shape memory alloy, GT Li and TY Yu and P Wu and MJ Chen, WEAR, 522, 204849 (2023). (DOI: 10.1016/j.wear.2023.204849) (abstract)

Active learning strategies for atomic cluster expansion models, Y Lysogorskiy and A Bochkarev and M Mrovec and R Drautz, PHYSICAL REVIEW MATERIALS, 7, 043801 (2023). (DOI: 10.1103/PhysRevMaterials.7.043801) (abstract)

Automated calculations of exchange magnetostriction, P Nieves and S Arapan and S Zhang and AP Kadzielawa and R Zhang and D Legut, COMPUTATIONAL MATERIALS SCIENCE, 224, 112158 (2023). (DOI: 10.1016/j.commatsci.2023.112158) (abstract)

Modular development of deep potential for complex solid solutions, J Wu and JY Yang and LY Ma and LF Zhang and S Liu, PHYSICAL REVIEW B, 107, 144102 (2023). (DOI: 10.1103/PhysRevB.107.144102) (abstract)

Ring compaction as a mechanism of densification in amorphous silica, PS Salmon and A Zeidler and M Shiga and Y Onodera and S Kohara, PHYSICAL REVIEW B, 107, 144203 (2023). (DOI: 10.1103/PhysRevB.107.144203) (abstract)

Fast proper orthogonal descriptors for many-body interatomic potentials, NC Nguyen, PHYSICAL REVIEW B, 107, 144103 (2023). (DOI: 10.1103/PhysRevB.107.144103) (abstract)

Molecular dynamics investigation of the effect of ammonia on coal pyrolysis and the nitrogen transformation, MW Yu and X Yu and DX Yu and X Jiang, ENERGY CONVERSION AND MANAGEMENT, 285, 117006 (2023). (DOI: 10.1016/j.enconman.2023.117006) (abstract)

On ionic transport through pores in a borophene-graphene membrane, A Kochaev and K Katin and M Maslov, MATERIALS TODAY CHEMISTRY, 30, 101512 (2023). (DOI: 10.1016/j.mtchem.2023.101512) (abstract)

Fundamental abrasive contact at high speeds: Scratch testing in experiment and simulation, M Varga and AMV Cervellón and S Leroch and SJ Eder and H Rojacz and MR Ripoll, WEAR, 522, 204696 (2023). (DOI: 10.1016/j.wear.2023.204696) (abstract)

Bauschinger effect on wear of cold-worked Cu and Mg-A study combining molecular dynamics modeling and experimental investigation, Y Tang and A Kumar and DL Chen and DY Li and QY Li and W Li, WEAR, 522, 204726 (2023). (DOI: 10.1016/j.wear.2023.204726) (abstract)

?ngstrom-Depth Resolution with Chemical Specificity at the Liquid-Vapor Interface, R Dupuy and J Filser and C Richter and T Buttersack and F Trinter and S Gholami and R Seidel and C Nicolas and J Bozek and D Egger and H Oberhofer and S Thürmer and U Hergenhahn and K Reuter and B Winter and H Bluhm, PHYSICAL REVIEW LETTERS, 130, 156901 (2023). (DOI: 10.1103/PhysRevLett.130.156901) (abstract)

Piezoelectric and dielectric constants of topologically defected boron nitride nanotubes, SH Yang, DALTON TRANSACTIONS, 52, 5895-5908 (2023). (DOI: 10.1039/d3dt00678f) (abstract)

Graph Neural Network Guided Evolutionary Search of Grain Boundaries in 2D Materials, JA Zhang and A Koneru and SKRS Sankaranarayanan and CM Liffey, ACS APPLIED MATERIALS & INTERFACES, 15, 20520-20530 (2023). (DOI: 10.1021/acsami.3c01161) (abstract)

Li ion diffusion behavior of Li3OCl solid-state electrolytes with different defect structures: insights from the deep potential model, Z Zhang and ZY Ma and Y Pei, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 13297-13307 (2023). (DOI: 10.1039/d2cp06073f) (abstract)

Effects of temperature on the deformation of 6H-SiC during nanoscratching, ZH Wu and LC Zhang and SY Yang and CH Wu and KM Xu and DZ Zheng, WEAR, 523, 204843 (2023). (DOI: 10.1016/j.wear.2023.204843) (abstract)

Superior mechanical properties of multilayer covalent-organic frameworks enabled by rationally tuning molecular interlayer interactions, QY Fang and ZQ Pang and Q Ai and YF Liu and TS Zhai and D Steinbach and GH Gao and YF Zhu and T Li and J Lou, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2208676120 (2023). (DOI: 10.1073/pnas.2208676120) (abstract)

Effect of local chemical order on the irradiation- induced defect evolution in CrCoNi medium- entropy alloy, Z Zhang and ZX Su and BZ Zhang and Q Yu and J Ding and T Shi and CY Lu and RO Ritchie and E Ma, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2218673120 (2023). (DOI: 10.1073/pnas.2218673120) (abstract)

Supercritical fluids behave as complex networks, F Simeski and M Ihme, NATURE COMMUNICATIONS, 14, 1996 (2023). (DOI: 10.1038/s41467-023-37645-z) (abstract)

Influence of Host-Framework Flexibility on Gas Transport Properties of Nanosheets and Finite-Size Nanomaterials, CC Zuluaga-Bedoya and SK Bhatia, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 7445-7460 (2023). (DOI: 10.1021/acs.jpcc.2c08833) (abstract)

Constraints on Knot Insertion, Not Internal Jamming, Control Polycatenane Translocation Dynamics through Crystalline Pores, ZF Wang and RM Ziolek and M Tsige, MACROMOLECULES, 56, 3238-3245 (2023). (DOI: 10.1021/acs.macromol.2c02565) (abstract)

Peripherally "tertiary butyl ester" functionalized bipyridine cored dendrons: from synthesis and characterization to molecular dynamic simulation study, L Raju and SJ Nikkhah and M Vandichel and E Rajkumar, NEW JOURNAL OF CHEMISTRY, 47, 8913-8924 (2023). (DOI: 10.1039/d3nj00335c) (abstract)

Tailoring planar slip to achieve pure metal-like ductility in body- centred-cubic multi-principal element alloys, L Wang and J Ding and SS Chen and K Jin and QH Zhang and JX Cui and BP Wang and B Chen and TY Li and Y Ren and SJ Zheng and KS Ming and WJ Lu and JH Hou and G Sha and J Liang and L Wang and YF Xue and E Ma, NATURE MATERIALS, 22, 950-+ (2023). (DOI: 10.1038/s41563-023-01517-0) (abstract)

Monitoring the melting behavior of boron nanoparticles using a neural network potential, XY Chang and QZ Chu and DP Chen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 12841-12853 (2023). (DOI: 10.1039/d3cp00571b) (abstract)

Initial stage of titanium oxidation in Ti/CuO thermites: a molecular dynamics study using ReaxFF forcefields, H Jabraoui and A Esteve and SW Hong and C Rossi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 11268-11277 (2023). (DOI: 10.1039/d3cp00032j) (abstract)

An in silico osmotic pressure approach allows characterization of pressure-area isotherms of lipid monolayers at low molecular areas, J Prabhu and AP Singh and S Vanni, SOFT MATTER, 19, 3377-3385 (2023). (DOI: 10.1039/d2sm01419j) (abstract)

Competition between phonon-vacancy and four-phonon scattering in cubic boron arsenide by machine learning interatomic potential, JL Tang and GT Li and Q Wang and JZ Zheng and L Cheng and RQ Guo, PHYSICAL REVIEW MATERIALS, 7, 044601 (2023). (DOI: 10.1103/PhysRevMaterials.7.044601) (abstract)

Role of rejuvenator properties in determining the activation effects on aged asphalt based on molecular simulations, CH Bao and CF Zheng and Y Xu and L Nie and YH Wang, JOURNAL OF CLEANER PRODUCTION, 405, 136970 (2023). (DOI: 10.1016/j.jclepro.2023.136970) (abstract)

Sputtering of coinage metals with bismuth cluster ions: Experiment and computer simulation, A Tolstoguzov and AE Ieshkin and IK Gainullin and P Mazarov, VACUUM, 213, 112070 (2023). (DOI: 10.1016/j.vacuum.2023.112070) (abstract)

Evaluation of the BET and GAB models for interpretation of soil water isotherms: A molecular simulation study, YJ Wang and LM Hu, COMPUTERS AND GEOTECHNICS, 159, 105454 (2023). (DOI: 10.1016/j.compgeo.2023.105454) (abstract)

Integrated effect of bulk cations on nano-confined reactivity of clay- intercalated subnanoscale zero-valent iron in water-tetrahydrofuran mixtures, K Yu and YN Lv and HW Jiang and HM Li and PH Shao and LM Yang and H Shi and Z Ren and C Liu and XB Luo, JOURNAL OF HAZARDOUS MATERIALS, 453, 131347 (2023). (DOI: 10.1016/j.jhazmat.2023.131347) (abstract)

The selective heating effect of microwave irradiation on a binary mixture of water and polyethylene oxide: a molecular dynamics simulation approach, JH Chen and MJ Warner and B Sikora and D Kiddle and D Coverdell and O Allam and PA Kohl and SS Jang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 12522-12531 (2023). (DOI: 10.1039/d3cp00349c) (abstract)

Complex strengthening mechanisms in nanocrystalline Ni-Mo alloys revealed by a machine-learning interatomic potential, XG Li and Q Zhang and SH Liu and J Shuai, JOURNAL OF ALLOYS AND COMPOUNDS, 952, 169964 (2023). (DOI: 10.1016/j.jallcom.2023.169964) (abstract)

Nanostructure-property relation of σ5 grain boundary in HfNbZrTi high- entropy alloy under shear, JY Li and YH Wu and ZW Bai and WS Yu and SP Shen, JOURNAL OF MATERIALS SCIENCE (2023). (DOI: 10.1007/s10853-023-08443-1) (abstract)

Multi-scale simulation of the fracture behavior of non-stoichiometric gadolinia-doped ceria solid electrolytes under the coupled mechanical and electrochemical field, WF Guo and TY Guan and ZQ Yang and JY Liu and RZ Huang and Y Sun, EUROPEAN JOURNAL OF MECHANICS A-SOLIDS, 100, 104989 (2023). (DOI: 10.1016/j.euromechsol.2023.104989) (abstract)

Engineering Peculiar Cathode Electrolyte Interphase toward Sustainable and High-Rate Li-S Batteries, CD Qiu and YC Hu and KW Cao and XJ Wu and BH Huang and J Liu and YX Wang and LB Luo and D Gu and XP Ai and YL Cao and SL Chen and FS Ke, ADVANCED ENERGY MATERIALS, 13 (2023). (DOI: 10.1002/aenm.202300229) (abstract)

Dynamic Observation of the Coulomb Explosion and Field Evaporation of a Few-Layer Graphene Nanoribbon, JK Wei and QH Xu and Z Xu and WL Wang and S Meng and XD Bai, SMALL, 19 (2023). (DOI: 10.1002/smll.202300226) (abstract)

New Atomistic Insights on the Chemical Mechanical Polishing of Silica Glass with Ceria Nanoparticles, L Brugnoli and K Miyatani and M Akaji and S Urata and A Pedone, LANGMUIR, 39, 5527-5541 (2023). (DOI: 10.1021/acs.langmuir.3c00304) (abstract)

ρ-CP: Open source dislocation density based crystal plasticity framework for simulating temperature- and strain rate-dependent deformation, A Patra and S Chaudhary and N Pai and T Ramgopal and S Khandelwal and A Rao and DL McDowell, COMPUTATIONAL MATERIALS SCIENCE, 224, 112182 (2023). (DOI: 10.1016/j.commatsci.2023.112182) (abstract)

Morphology engineering of biomass-derived porous carbon from 3D to 2D towards boosting capacitive charge storage capability, BC Xue and JH Xu and Y Feng and MY Ma and R Xiao and XF Wang, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 642, 736-746 (2023). (DOI: 10.1016/j.jcis.2023.03.200) (abstract)

Dislocation reactions dominated pop-in events in nanoindentation of Ni- based single crystal superalloys, ZW Zhang and W Cai and YH Feng and GH Duan and J Wang and J Wang and R Yang and P Xiao and FJ Ke and CS Lu, MATERIALS CHARACTERIZATION, 200, 112883 (2023). (DOI: 10.1016/j.matchar.2023.112883) (abstract)

Effect of molecular aspect ratio on structure, dynamics and phase stability of thermotropic liquid crystals studied by molecular dynamics simulation, SS Hoseini and L Separdar and H Izadneshan, SOLID STATE COMMUNICATIONS, 366, 115147 (2023). (DOI: 10.1016/j.ssc.2023.115147) (abstract)

Stability and structure of multiply occupied sII CO2 clathrate hydrates: A possibility for carbon capturing, MJ Li and BB Chen and KH Li and YC Song and MJ Yang, JOURNAL OF MOLECULAR LIQUIDS, 380, 121746 (2023). (DOI: 10.1016/j.molliq.2023.121746) (abstract)

Subcontinuum scale analysis of diamond lattice films through spatial multi-level coarsening method, B Goh and J Choi, THIN-WALLED STRUCTURES, 187, 110738 (2023). (DOI: 10.1016/j.tws.2023.110738) (abstract)

Wide-Humidity Range Applicable, Anti-Freezing, and Healable Zwitterionic Hydrogels for Ion-Leakage-Free Iontronic Sensors, YQ Zhao and N Yang and X Chu and FC Sun and MU Ali and Y Zhang and B Yang and YL Cai and MY Liu and N Gasparini and JX Zheng and CH Zhang and CF Guo and H Meng, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202211617) (abstract)

Uncovering the bridging role of slow atoms in unusual caged dynamics and β-relaxation of binary metallic glasses, YX Chen and SD Feng and XQ Lu and SP Pan and CQ Xia and LM Wang, JOURNAL OF CHEMICAL PHYSICS, 158, 134511 (2023). (DOI: 10.1063/5.0146108) (abstract)

Improving the prediction of glassy dynamics by pinpointing the local cage, RM Alkemade and F Smallenburg and L Filion, JOURNAL OF CHEMICAL PHYSICS, 158, 134512 (2023). (DOI: 10.1063/5.0144822) (abstract)

Small bimetallic clusters Agn-1M (M = Au, Co, Cu, Ni, Pd, Pt; n=3, 9, 15): Density functional theory and genetic algorithm*, N Zaman and G Roberts and J von der Heyde and A Kara, SURFACE SCIENCE, 733, 122290 (2023). (DOI: 10.1016/j.susc.2023.122290) (abstract)

Theoretical and mechanistic insights into control factor-assisted CO2 mineralization with olivine, JH Lee and JC Kim and J Lee and SH Oh and SW Lee and BY Choi and SK Kwak, JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY, 122, 241-250 (2023). (DOI: 10.1016/j.jiec.2023.02.025) (abstract)

A molecular dynamics study on the influence of vacancies and interstitial helium on mechanical properties of tungsten, CLM Petersson and A Fredriksson and S Melin and A Ahadi and P Hansson, JOURNAL OF NUCLEAR MATERIALS, 580, 154378 (2023). (DOI: 10.1016/j.jnucmat.2023.154378) (abstract)

Exploring the effect of intra-chain rigidity on mixed-gas separation performance of a Triptycene-Tro?ger?s base ladder polymer (PIM-Trip-TB) by atomistic simulations, M Balcik and YG Wang and I Pinnau, JOURNAL OF MEMBRANE SCIENCE, 677, 121614 (2023). (DOI: 10.1016/j.memsci.2023.121614) (abstract)

A general-purpose machine learning Pt interatomic potential for an accurate description of bulk, surfaces, and nanoparticles, J Kloppenburg and LB Pártay and H Jónsson and MA Caro, JOURNAL OF CHEMICAL PHYSICS, 158, 134704 (2023). (DOI: 10.1063/5.0143891) (abstract)

A comprehensive modeling approach for polymorph selection in Lennard- Jones crystallization, PS Bulutoglu and AS Zalte and NK Nere and D Ramkrishna and DS Corti, JOURNAL OF CHEMICAL PHYSICS, 158, 134505 (2023). (DOI: 10.1063/5.0139476) (abstract)

Self-Ordering of Buckling, Bending, and Bumping Beams, A Guerra and AC Slim and DP Holmes and O Kodio, PHYSICAL REVIEW LETTERS, 130, 148201 (2023). (DOI: 10.1103/PhysRevLett.130.148201) (abstract)

High-efficiency stretchable light-emitting polymers from thermally activated delayed fluorescence, W Liu and C Zhang and R Alessandri and BT Diroll and Y Li and HY Liang and XC Fan and K Wang and HM Cho and YD Liu and YH Dai and Q Su and N Li and SS Li and S Wai and Q Li and SY Shao and LX Wang and J Xu and XH Zhang and DV Talapin and JJ de Pablo and SH Wang, NATURE MATERIALS, 22, 737-+ (2023). (DOI: 10.1038/s41563-023-01529-w) (abstract)

A Systematic Approach to Understanding and Optimizing the CO2 Capture Performance of Triamine-Functionalized Mesoporous Silica with Amine Blends Molecular Simulations, H Al Araj and D Bahamon and KSK Reddy and LF Vega and GN Karanikolos, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 7410-7424 (2023). (DOI: 10.1021/acs.jpcc.2c08453) (abstract)

Displacement cascades database from molecular dynamics simulations in tungsten, LX Liu and RY Qiu and YC Chen and MX Jiang and N Gao and BW Huang and F Gao and WY Hu and HQ Deng, JOURNAL OF NUCLEAR MATERIALS, 580, 154415 (2023). (DOI: 10.1016/j.jnucmat.2023.154415) (abstract)

Phononic origin of strain-controlled friction force, Y Dong and WB Hui and FM Lian and YS Ding, TRIBOLOGY INTERNATIONAL, 184, 108474 (2023). (DOI: 10.1016/j.triboint.2023.108474) (abstract)

Development of multiscale ultra-coarse-grained models for the SARS- CoV-2 virion from cryo-electron microscopy data, FY Li and YW Zhang and F Xia and X Xu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 12882-12890 (2023). (DOI: 10.1039/d3cp00093a) (abstract)

Multiscale Acoustic Properties of Nanoporous Materials: From Microscopic Dynamics to Mechanics and Wave Propagation, A Sam and MB Alvarez and R Venegas and B Coasne, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 7471-7483 (2023). (DOI: 10.1021/acs.jpcc.3c00060) (abstract)

Performance enhancement of nanoscale heat pipe with hydrophilic/hydrophobic pattern, W Deng and TQ Wang and JT Chen and SH He and KJ Dong and JY Zhao, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 144, 106767 (2023). (DOI: 10.1016/j.icheatmasstransfer.2023.106767) (abstract)

Twisting Dynamics of Large Lattice-Mismatch van der Waals Heterostructures, MZ Liao and A Silva and LJ Du and P Nicolini and VEP Claerbout and D Kramer and R Yang and DX Shi and T Polcar and GY Zhang, ACS APPLIED MATERIALS & INTERFACES, 15, 19616-19623 (2023). (DOI: 10.1021/acsami.3c00558) (abstract)

Atomistic investigation of the mechanical and tribological responses of the ferrite-cementite interface with a Bagaryatskii orientation, DP Hua and QS Xia and YR Shi and Q Zhou and S Li and XT Deng and HF Wang and ZD Wang, TRIBOLOGY INTERNATIONAL, 184, 108480 (2023). (DOI: 10.1016/j.triboint.2023.108480) (abstract)

Multiscale analysis of nano-powder compaction process using the FEM-MD technique, AR Khoei and AR Sameti and H Mofatteh, POWDER TECHNOLOGY, 423, 118507 (2023). (DOI: 10.1016/j.powtec.2023.118507) (abstract)

Complex Strain Scapes in Reconstructed Transition-Metal Dichalcogenide Moire Superlattices, A Rodríguez and J Varillas and G Haider and M Kalbác and O Frank, ACS NANO, 17, 7787-7796 (2023). (DOI: 10.1021/acsnano.3c00609) (abstract)

Tensile and Compressive Behavior of CHC-Reinforced Copper using Molecular Dynamics, B Faria and N Silvestre and JNC Lopes, ADVANCED ENGINEERING MATERIALS, 25 (2023). (DOI: 10.1002/adem.202300147) (abstract)

Interfacial properties of square-well chains from molecular dynamics simulation, J Algaba and A Morales-Aragon and C Romero-Guzman and P Gomez-alvarez and FJ Blas, MOLECULAR PHYSICS, 121 (2023). (DOI: 10.1080/00268976.2023.2195022) (abstract)

Analyzing and Predicting the Viscosity of Polymer Nanocomposites in the Conditions of Temperature, Shear Rate, and Nanoparticle Loading with Molecular Dynamics Simulations and Machine Learning, H Tian and YY Gao and LQ Zhang and HX Li and YW Chen and S Xiao and XY Zhao, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 3596-3605 (2023). (DOI: 10.1021/acs.jpcb.3c01697) (abstract)

Pressure-Induced Stability of Methane Hydrate from Machine Learning Force Field Simulations, K Luo and YD Shen and J Li and Q An, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 7071-7077 (2023). (DOI: 10.1021/acs.jpcc.2c09121) (abstract)

Energetic and Structural Characterizations of the PET-Water Interface as a Key Step in Understanding Its Depolymerization, P Fayon and J Devemy and C Emeriau-Viard and K Ballerat-Busserolles and F Goujon and A Dequidt and A Marty and P Hauret and P Malfreyt, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 3543-3555 (2023). (DOI: 10.1021/acs.jpcb.3c00600) (abstract)

Effect of amorphous complexions on plastic deformation of nanolayered composites, Z Yan and ZR Liu and BA Yao and Q An and RF Zhang and SJ Zheng, SCRIPTA MATERIALIA, 231, 115470 (2023). (DOI: 10.1016/j.scriptamat.2023.115470) (abstract)

Hierarchical lath colonies induced by dislocation rearrangement improve thermal cyclic stability of NiTi shape memory alloy, KF Xu and J Luo and ZS Yang and MQ Li, SCRIPTA MATERIALIA, 231, 115469 (2023). (DOI: 10.1016/j.scriptamat.2023.115469) (abstract)

Investigation of the heat transport in intersected graphene, BC Wang and W Shao and Q Cao and Z Cui, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 209, 124162 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124162) (abstract)

Thermomechanical characteristics of green nanofibers made from polylactic acid: An insight into tensile behavior via molecular dynamics simulation, R Izadi and M Tuna and P Trovalusci and N Fantuzzi, MECHANICS OF MATERIALS, 181, 104640 (2023). (DOI: 10.1016/j.mechmat.2023.104640) (abstract)

Role of temperature and preexisting dislocation network on the shock compression of copper crystals, IA Bryukhanov, INTERNATIONAL JOURNAL OF PLASTICITY, 165, 103599 (2023). (DOI: 10.1016/j.ijplas.2023.103599) (abstract)

Molecular dynamics simulation of CO2-oil miscible fluid distribution and flow within nanopores, L Yuan and Y Zhang and SZ Liu and JR Zhang and YC Song, JOURNAL OF MOLECULAR LIQUIDS, 380, 121769 (2023). (DOI: 10.1016/j.molliq.2023.121769) (abstract)

Separation of ion component from solid hydrocarbon materials laser ablation, L Yun-Jie and T Tao and Z Bin and Z Jian, ACTA PHYSICA SINICA, 72, 075201 (2023). (DOI: 10.7498/aps.72.20230013) (abstract)

Elastogranular sheets, A Guerra and DP Holmes, MATTER, 6, 1217-1230 (2023). (DOI: 10.1016/j.matt.2023.01.029) (abstract)

Mesoscale modeling to study isolated asphaltene agglomerates, FH Nie and W Jian and ZC Yu and CL Chow and D Lau, CONSTRUCTION AND BUILDING MATERIALS, 379, 131249 (2023). (DOI: 10.1016/j.conbuildmat.2023.131249) (abstract)

Colloidal superionic conductors, YE Lin and MO de la Cruz, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2300257120 (2023). (DOI: 10.1073/pnas.2300257120) (abstract)

Investigation of physio-mechanical properties of cross-linked Bis- GMA/TEGDMA dental resins: A molecular dynamics study, QQ Tan and B Li and ZZ Wang and QB Chen, MATERIALS TODAY COMMUNICATIONS, 35, 105926 (2023). (DOI: 10.1016/j.mtcomm.2023.105926) (abstract)

Atomistic modeling of the mechanical properties: the rise of machine learning interatomic potentials, B Mortazavi and XY Zhuang and T Rabczuk and AV Shapeev, MATERIALS HORIZONS, 10, 1956-1968 (2023). (DOI: 10.1039/d3mh00125c) (abstract)

Surface Tension of Organophosphorus Compounds: Sarin and its Surrogates, EV Ivanova and A Vasudevan and EI Senyurt and M Schoenitz and AF Khalizov and EL Dreizin and GY Gor, LANGMUIR, 39, 5569-5578 (2023). (DOI: 10.1021/acs.langmuir.3c00460) (abstract)

Water-Structure-Specific Entropic Dominance in the Filling of Boron Nitride Nanotubes, BS Chava and GR Chandel and S Das, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 7009-7018 (2023). (DOI: 10.1021/acs.jpcc.3c01198) (abstract)

Variation of Spring Stiffness, Monomeric Friction, and Brownian Intensity in the Simulation System of Unentangled Melt under Steady Flow, NF Jiang and E van Ruymbeke, MACROMOLECULES, 56, 2911-2929 (2023). (DOI: 10.1021/acs.macromol.2c02458) (abstract)

Molecular Insights into the Effect of Crystal Planes on Droplet Wetting, S Chatterjee and A Singh and M Chakraborty, LANGMUIR, 39, 4789-4798 (2023). (DOI: 10.1021/acs.langmuir.3c00167) (abstract)

Molecular Dynamics Simulation Prediction of the Partitioning Constants (KH, Kiw, Kia) of 82 Legacy and Emerging Organic Contaminants at the Water-Air Interface, AC Lemay and EJ Sontarp and D Martinez and P Maruri and R Mohammed and R Neapole and M Wiese and JAR Willemsen and IC Bourg, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 57, 6296-6308 (2023). (DOI: 10.1021/acs.est.3c00267) (abstract)

How Regiochemistry Influences Aggregation Behavior and Charge Transport in Conjugated Organosulfur Polymer Cathodes for Lithium-Sulfur Batteries, Y Schütze and D Gayen and K Palczynski and RD Silva and Y Lu and M Tovar and P Partovi-Azar and A Bande and J Dzubiella, ACS NANO, 17, 7889-7900 (2023). (DOI: 10.1021/acsnano.3c01523) (abstract)

A localized stress field approach for calculating the critical stress intensity factor for an isotropic solid at atomistic scale, A Singh and G Singh, MECHANICS OF MATERIALS, 181, 104632 (2023). (DOI: 10.1016/j.mechmat.2023.104632) (abstract)

Origin of metallic-like behavior in disordered carbon nano-onions, K Cernevics and M Fuechsle and M Broome and M Choucair and OV Yazyev, CARBON, 208, 303-310 (2023). (DOI: 10.1016/j.carbon.2023.03.056) (abstract)

Compartmentalization with nuclear landmarks yields random, yet precise, genome organization, K Kamat and ZH Lao and YF Qi and YC Wang and J Ma and B Zhang, AUTOMATION IN CONSTRUCTION, 150, 1376-1389 (2023). (DOI: 10.1016/j.bpj.2023.03.003) (abstract)

Graph neural networks predict energetic and mechanical properties for models of solid solution metal alloy phases, ML Pasini and GS Jung and S Irle, COMPUTATIONAL MATERIALS SCIENCE, 224, 112141 (2023). (DOI: 10.1016/j.commatsci.2023.112141) (abstract)

Multiscale nanoindentation modelling of concentrated solid solutions: A continuum plasticity model, K Frydrych and FJ Dominguez-Gutierrez and MJ Alava and S Papanikolaou, MECHANICS OF MATERIALS, 181, 104644 (2023). (DOI: 10.1016/j.mechmat.2023.104644) (abstract)

Understanding the Effect of Oil-Based Lubricants on the Tribological Behavior of Fe-Cr Alloys from Reactive Molecular Dynamics, XH Zhu and YY Luo and YH Liu and XW Wang and H Zhang and X Zhao, LANGMUIR, 39, 5145-5155 (2023). (DOI: 10.1021/acs.langmuir.3c00217) (abstract)

Solvation Environments in Porous Ionic Liquids Determine Selectivity in CO2 Conversion to Cyclic Carbonates ?, R Clark and J Avila and MC Gomes and AAH Padua, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 3266-3277 (2023). (DOI: 10.1021/acs.jpcb.2c08788) (abstract)

Sintering Rate of Nickel Nanoparticles by Molecular Dynamics, H Rahbar and E Goudeli and MR Kholghy, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 6802-6812 (2023). (DOI: 10.1021/acs.jpcc.2c07776) (abstract)

Thermal effects on removal mechanism of monocrystal SiC during micro- laser assisted nanogrinding process, BB Meng and C Li, CERAMICS INTERNATIONAL, 49, 15349-15356 (2023). (DOI: 10.1016/j.ceramint.2023.01.119) (abstract)

Brittle-to-ductile transition and theoretical strength in a metal- organic framework glass, SH Yan and TD Bennett and WP Feng and ZY Zhu and DC Yang and Z Zhong and QH Qin, NANOSCALE, 15, 8235-8244 (2023). (DOI: 10.1039/d3nr01116j) (abstract)

Untangling the Interactions between Anionic Polystyrene Nanoparticles and Lipid Membranes Using Laurdan Fluorescence Spectroscopy and Molecular Simulations, LA Kesner and ZA Piskulich and Q Cui and Z Rosenzweig, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 145, 7962-7973 (2023). (DOI: 10.1021/jacs.2c13403) (abstract)

Understanding the correlation of microscopic structure and macroscopic properties of multi-component glass through atomistic simulations, P Sahu and SKM Ali and KT Shenoy and A Arvind and D Banerjee and S Kumar and S Manohar and K Bhatt, JOURNAL OF CHEMICAL SCIENCES, 135, 31 (2023). (DOI: 10.1007/s12039-023-02143-8) (abstract)

Insight into the Binding Mechanisms of Quartz-Selective Peptides: Toward Greener Flotation Processes, AA Sahraei and BM Bohorquez and D Tremblay and S Moineau and A Garnier and F Larachi and P Lague, ACS APPLIED MATERIALS & INTERFACES (2023). (DOI: 10.1021/acsami.3c01275) (abstract)

A comprehensive experimental study and numerical analysis of coefficient of friction of nanocomposite coatings, MH Nazir and ZA Khan and MM Hussain and A Rahil and SZJ Zaidi, MATERIALS CHEMISTRY AND PHYSICS, 301, 127550 (2023). (DOI: 10.1016/j.matchemphys.2023.127550) (abstract)

Effect of natural zeolite on water distribution and migration in low water/binder cement-based composites (LW/B-CC) mixed with seawater: An experimental and computational investigation, R Yu and ZY Wang and MJ Sun and ZC Yu and EL Dong and DQ Fan, CONSTRUCTION AND BUILDING MATERIALS, 379, 131242 (2023). (DOI: 10.1016/j.conbuildmat.2023.131242) (abstract)

Hybrid interatomic potential for Sn, MS Nitol and K Dang and SJ Fensin and MI Baskes and DE Dickel and CD Barrett, PHYSICAL REVIEW MATERIALS, 7, 043601 (2023). (DOI: 10.1103/PhysRevMaterials.7.043601) (abstract)

Dipole alignment of water molecules flowing through a carbon nanotube, H Kumar and S Bera and S Dasgupta and AK Sood and C Dasgupta and PK Maiti, PHYSICAL REVIEW B, 107, 165402 (2023). (DOI: 10.1103/PhysRevB.107.165402) (abstract)

First-principles calculations of the viscosity in multicomponent metallic melts: Al-Cu-Ni as a test case, N Kondratyuk and R Ryltsev and V Ankudinov and N Chtchelkatchev, JOURNAL OF MOLECULAR LIQUIDS, 380, 121751 (2023). (DOI: 10.1016/j.molliq.2023.121751) (abstract)

Oxidization-Temperature-Triggered Rapid Preparation of Large-Area Single-Crystal Cu(111) Foil, H Chen and XT Liu and YF Huang and GL Li and F Yu and F Xiong and MQ Zhang and LZ Sun and Q Yang and KC Jia and RQ Zou and HX Li and S Meng and L Lin and JC Zhang and HL Peng and ZF Liu, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202209755) (abstract)

Simulation-ready graphene oxide structures with hierarchical complexity: a modular tiling strategy, NA Garcia and JB Awuah and CY Zhao and F Vukovic and TR Walsh, 2D MATERIALS, 10, 025007 (2023). (DOI: 10.1088/2053-1583/acb0e1) (abstract)

Synthesis of CA6/AlON composite with enhanced slag resistance, YS Liu and EH Wang and LC Xu and T Yang and ZJ He and TX Liang and XM Hou, INTERNATIONAL JOURNAL OF MINERALS METALLURGY AND MATERIALS, 30, 756-765 (2023). (DOI: 10.1007/s12613-022-2435-2) (abstract)

Effect of Ni content and crystallographic orientation on mechanical properties of single-crystal (CoCr)100-x Ni x medium-entropy alloy, C Zhang and MX Shi, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 035003 (2023). (DOI: 10.1088/1361-651X/acba37) (abstract)

An atomistic study on tensile behaviors of nanocrystalline copper, YX Zhang and LL Li and LP Xiong and ZY He and RH Zhang and DQ Wan and C Tian and JH He, PHYSICA SCRIPTA, 98, 045902 (2023). (DOI: 10.1088/1402-4896/acc1ac) (abstract)

Physics of molecular deformation mechanism in 6H-SiC, N Mitra and KT Ramesh, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 035006 (2023). (DOI: 10.1088/1361-651X/acbfd4) (abstract)

Entropy-driven atomic activation in supercooled liquids and its link to the fragile-to-strong transition, W Chu and Z Wang and NN Ren and BS Dong and JH Yu and PF Guan and YH Liu and YZ Yue and LA Hu, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 66, 246112 (2023). (DOI: 10.1007/s11433-022-2061-2) (abstract)

Quantification of the atomic surfaces and volumes of a metal cluster based on the molecular surface model, YF Yu and JZ Cui, PHYSICA SCRIPTA, 98, 045704 (2023). (DOI: 10.1088/1402-4896/acbca8) (abstract)

Ultrasonic study and molecular dynamics simulation of propylene glycol at pressures up to 1.4 GPa, YD Fomin and IV Danilov and EL Gromnitskaya, PHYSICA SCRIPTA, 98, 045016 (2023). (DOI: 10.1088/1402-4896/acc1b5) (abstract)

Atomistic simulation of mechanical behavior of Cu/Cu3Sn solder interface with Kirkendall void under shear and tensile deformation, CD Wu and KW Liu and PC Cheng, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 129, 255 (2023). (DOI: 10.1007/s00339-023-06558-5) (abstract)

Molecular dynamics study of nano-indentation deformation behavior of Al/Al90Sm10 nanolaminate, S Mishra and S Pal, JOURNAL OF MOLECULAR MODELING, 29, 112 (2023). (DOI: 10.1007/s00894-023-05518-3) (abstract)

The Dynamic Nature of Graphene Active Sites in the H2O Gasification process: A ReaxFF and DFT Study, Z Liang and KJ Li and F Guo and H Zhang and YS Bu and JL Zhang, JOURNAL OF MOLECULAR MODELING, 29, 116 (2023). (DOI: 10.1007/s00894-023-05527-2) (abstract)

Molecular dynamics study on the structural properties and phase transformation of Cu-Au nanoparticles, HW Cui and K Meng, MATERIALS RESEARCH EXPRESS, 10, 045001 (2023). (DOI: 10.1088/2053-1591/acc830) (abstract)

Parametric crystalline characterization of Anatase/Rutile polymorphic ceramic, A Radhi and V Iacobellis and K Behdinan, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 129, 295 (2023). (DOI: 10.1007/s00339-023-06562-9) (abstract)

Mechanistic insights into the deformation and degradation of a 2D metal organic framework, H Sahabudeen and Q Zhang and Y Liu and M Heuchel and R Machatschek, NPJ 2D MATERIALS AND APPLICATIONS, 7, 25 (2023). (DOI: 10.1038/s41699-023-00391-3) (abstract)

Mechanical enhancement and weakening in Mo6S6 nanowire by twisting, K Xu and YW Lin and Q Shi and YQ Fu and Y Yang and ZS Zhang and JY Wu, CHINESE PHYSICS B, 32, 046204 (2023). (DOI: 10.1088/1674-1056/aca7e7) (abstract)

Mechanisms during Strain Rate-Dependent Crack Propagation of Copper Nanowires Containing Edge Cracks, JJ Zhou and FK Xian and JC Shen, NANOMATERIALS, 13, 1231 (2023). (DOI: 10.3390/nano13071231) (abstract)

Coalescence and Break-Up Behaviors of Nanodroplets under AC Electric Field, FH Song and RF Chen and G Wang and J Fan and H Niu, MOLECULES, 28, 3064 (2023). (DOI: 10.3390/molecules28073064) (abstract)

Ion Separation Together with Water Purification via a New Type of Nanotube: A Molecular Dynamics Study, J Shi and X Zhou and P Jia and K Cai, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 24, 6677 (2023). (DOI: 10.3390/ijms24076677) (abstract)

Initial Response of Pentaerythritol Tetranitrate (PETN) under the Coupling Effect of Preheating, Shock and Defect via the Molecular Dynamics Simulations with the Multiscale Shock Technique Method, YP Zhang and T Wang and YH He, MOLECULES, 28, 2911 (2023). (DOI: 10.3390/molecules28072911) (abstract)

Molecular Dynamics Study of Clathrate-like Ordering of Water in Supersaturated Methane Solution at Low Pressure, RV Belosludov and KV Gets and RK Zhdanov and YY Bozhko and VR Belosludov and LJ Chen and Y Kawazoe, MOLECULES, 28, 2960 (2023). (DOI: 10.3390/molecules28072960) (abstract)

Effect of Temperatures and Graphene on the Mechanical Properties of the Aluminum Matrix: A Molecular Dynamics Study, JT Huang and MW Li and JY Chen and Y Cheng and ZH Lai and J Hu and F Zhou and N Qu and Y Liu and JC Zhu, MATERIALS, 16, 2722 (2023). (DOI: 10.3390/ma16072722) (abstract)

Atomic-scale study of the nano-cutting deformation mechanism of nickel- based single crystal superalloy containing Cr, Co, and γ/γ', ZX Zhu and DL Luo and M Zheng and WH Chen and XC Wei and DF Qu and JJ Zhang and J Chen, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 129, 300 (2023). (DOI: 10.1007/s00339-023-06582-5) (abstract)

Transportation and deformation of high-speed aluminum nanoparticles in inert gas with molecular dynamics study, ZQ Hu and JL Shao and PW Chen and R Liu, PHYSICS OF FLUIDS, 35, 042004 (2023). (DOI: 10.1063/5.0141084) (abstract)

Lithium Trapping and Irreversible Atomic-Scale Structure Evolution during Delithiation of Silicon Oxides as Lithium-Ion Battery Anodes, M Oupatam and P Untarabut and K Banlusan, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 170, 040514 (2023). (DOI: 10.1149/1945-7111/accb72) (abstract)

Electro-osmotic flow in different phosphorus nanochannels, SMK Manzoorolajdad and H Hamzehpour and J Sarabadani, PHYSICS OF FLUIDS, 35, 042006 (2023). (DOI: 10.1063/5.0142011) (abstract)

Entrance loss of capillary flow in narrow slit nanochannels, RF Zhou and ZL Qiu and CZ Sun and BF Bai, PHYSICS OF FLUIDS, 35, 042005 (2023). (DOI: 10.1063/5.0144696) (abstract)

A Modified Embedded-Atom Method Potential for a Quaternary Fe-Cr-Si-Mo Solid Solution Alloy, S Paul and D Schwen and MP Short and K Momeni, MATERIALS, 16, 2825 (2023). (DOI: 10.3390/ma16072825) (abstract)

Atomistic Simulation of Flow-Induced Microphase Separation and Crystallization of an Entangled Polyethylene Melt Undergoing Uniaxial Elongational Flow and the Role of Kuhn Segment Extension, MHN Sefiddashti and BJ Edwards and B Khomami, POLYMERS, 15, 1831 (2023). (DOI: 10.3390/polym15081831) (abstract)

Evaluation of Various Shear-Thinning Models for Squalane Using Traction Measurements, TEHD and NEMD Simulations, T Neupert and D Bartel, LUBRICANTS, 11, 178 (2023). (DOI: 10.3390/lubricants11040178) (abstract)

Effects of Crack Formation on the Mechanical Properties of Bilayer Graphene: A Comparative Analysis, TT Yu and JY Li and ZQ Yang and HP Li and Q Peng and HK Tang, CRYSTALS, 13, 584 (2023). (DOI: 10.3390/cryst13040584) (abstract)

Impeded thermal transport in aperiodic BN/C nanotube superlattices due to phonon Anderson localization, LY Sun and FY Zhai and ZQ Cao and XY Huang and CS Guo and HY Wang and YX Ni, CHINESE PHYSICS B, 32, 056301 (2023). (DOI: 10.1088/1674-1056/acb9e7) (abstract)

Atomistic-Continuum Constitutive Modeling Connection for Gold Foams under Compression at High Strain Rates: The Dislocation Density Effect, MH Saffarini and GZ Voyiadjis, METALS, 13, 652 (2023). (DOI: 10.3390/met13040652) (abstract)

Impact of Ad Hoc Post-Processing Parameters on the Lubricant Viscosity Calculated with Equilibrium Molecular Dynamics Simulations, G Toraman and T Verstraelen and D Fauconnier, LUBRICANTS, 11, 183 (2023). (DOI: 10.3390/lubricants11040183) (abstract)

High-Accuracy Neural Network Interatomic Potential for Silicon Nitride, H Xu and ZY Li and ZF Zhang and S Liu and SN Shen and YZ Guo, NANOMATERIALS, 13, 1352 (2023). (DOI: 10.3390/nano13081352) (abstract)

Efficient Non-Destructive Detection of Interface Adhesion State by Interfacial Thermal Conductance: A Molecular Dynamics Study, JH Guo and NP Ma and JL Chen and N Wei, PROCESSES, 11, 1032 (2023). (DOI: 10.3390/pr11041032) (abstract)

Effect of Copper Segregation at Low-Angle Grain Boundaries on the Mechanisms of Plastic Relaxation in Nanocrystalline Aluminum: An Atomistic Study, V Krasnikov and A Mayer and P Bezborodova and M Gazizov, MATERIALS, 16, 3091 (2023). (DOI: 10.3390/ma16083091) (abstract)

Thermal Stability and CO Permeability of C4C1PyrNTf2/Pd(111) Model SCILLs: from UHV to Ambient Pressure, R Eschenbacher and S Trzeciak and C Schuschke and S Schötz and C Hohner and D Blaumeiser and D Zahn and T Retzer and J Libuda, TOPICS IN CATALYSIS, 66, 1202-1216 (2023). (DOI: 10.1007/s11244-023-01798-4) (abstract)

Change in NbC Precipitates during Cold Rolling of Nb-added IF Steel Sheet, K Okuda and K Yamamitsu and X Xu and G Miyamoto, TETSU TO HAGANE-JOURNAL OF THE IRON AND STEEL INSTITUTE OF JAPAN, 109, 323-332 (2023). (DOI: 10.2355/tetsutohagane.TETSU-2022-106) (abstract)

Atomistic Insights on Surface Quality Control via Annealing Process in AlGaN Thin Film Growth, Q Peng and ZW Ma and SX Cai and S Zhao and XJ Chen and Q Cao, NANOMATERIALS, 13, 1382 (2023). (DOI: 10.3390/nano13081382) (abstract)

Nanoporous Amorphous Carbon with Exceptional Ultra-High Strength, D Castillo-Castro and F Correa and E Aparicio and N Amigo and A Prada and J Figueroa and RI Gonzalez and E Bringa and FJ Valencia, NANOMATERIALS, 13, 1429 (2023). (DOI: 10.3390/nano13081429) (abstract)

Sulfolane-containing aqueous electrolyte solutions for producing efficient ampere-hour-level zinc metal battery pouch cells, Y Wang and TR Wang and SY Bu and JX Zhu and YB Wang and R Zhang and H Hong and WJ Zhang and J Fan and CY Zhi, NATURE COMMUNICATIONS, 14, 1828 (2023). (DOI: 10.1038/s41467-023-37524-7) (abstract)

The highest melting point material: Searched by Bayesian global optimization with deep potential molecular dynamics, YN Wang and B Wen and XJ Jiao and Y Li and L Chen and YJ Wang and FZ Dai, JOURNAL OF ADVANCED CERAMICS, 12, 803-814 (2023). (DOI: 10.26599/JAC.2023.9220721) (abstract)

Methane Diffusion Through Nanopore- Throat Geometry: A Molecular Dynamics Simulation Study, RX Sun and K Xu and TJ Huang and DX Zhang, SPE JOURNAL, 28, 819-830 (2023). (DOI: 10.2118/212289-PA) (abstract)

Some Interfacial Properties of Water and CO2/H2S at Quasireservoir Conditions: A Molecular Dynamics Study, K Ofori and CM Phan and A Barifcani and S Iglauer, SPE JOURNAL, 28, 783-795 (2023). (abstract)

Effect of crystalline phase on deformation behaviors of amorphous matrix in a metallic glass composite, L Zhang and JF Sun and HB Fan and ZL Ning and YJ Huang, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 872, 144957 (2023). (DOI: 10.1016/j.msea.2023.144957) (abstract)

Interaction of divalent cations and amino acids in bulk water: Molecular simulations with neural network potentials, Q Zhang and T Zhu, CHINESE JOURNAL OF CHEMICAL PHYSICS, 36, 162-168 (2023). (DOI: 10.1063/1674-0068/cjcp2203037) (abstract)

Microstructure and Thermophysical Property Prediction for Chloride Composite Phase Change Materials: A Deep Potential Molecular Dynamics Study, YB Tao and CY Zhao and Y He, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 6852-6860 (2023). (DOI: 10.1021/acs.jpcc.2c08589) (abstract)

Water desalination through FAU zeolite studied by using molecular dynamics simulations, JS Song and L Liu and SY Cai, JOURNAL OF MOLECULAR LIQUIDS, 380, 121683 (2023). (DOI: 10.1016/j.molliq.2023.121683) (abstract)

High-Precision Prediction of Thermal Conductivity of Metals by Molecular Dynamics Simulation in Combination with Machine Learning Approach, Q Kong and Y Shibuta, MATERIALS TRANSACTIONS, 64, 1241-1249 (2023). (DOI: 10.2320/matertrans.MT-M2022204) (abstract)

Topological Data Analysis for Revealing the Structural Origin of Density Anomalies in Silica Glass, A Tirelli and K Nakano, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 3302-3311 (2023). (DOI: 10.1021/acs.jpcb.2c09009) (abstract)

Lithium Ion Transport Environment by Molecular Vibrations in Ion- Conducting Glasses, H Yamada and K Ohara and S Hiroi and A Sakuda and K Ikeda and T Ohkubo and K Nakada and H Tsukasaki and H Nakajima and L Temleitner and L Pusztai and S Ariga and A Matsuo and J Ding and T Nakano and T Kimura and R Kobayashi and T Usuki and S Tahara and K Amezawa and Y Tateyama and S Mori and A Hayashi, ENERGY & ENVIRONMENTAL MATERIALS, e12612 (2023). (DOI: 10.1002/eem2.12612) (abstract)

Theoretical study of entropy-induced friction in graphene, Y Chen and YY Zhang and TC Chang and ZR Guo, THIN-WALLED STRUCTURES, 186, 110724 (2023). (DOI: 10.1016/j.tws.2023.110724) (abstract)

Disorder-order transition in multiprincipal element alloy: A free energy perspective, XS Wang and YJ Wang, PHYSICAL REVIEW MATERIALS, 7, 033606 (2023). (DOI: 10.1103/PhysRevMaterials.7.033606) (abstract)

An energy minimization strategy based on an improved nonlinear conjugate gradient method for accelerating the charged polymer dynamics simulation, H Lin and YW Shi and EL Shang and SY Dai, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 12290-12307 (2023). (DOI: 10.1039/d2cp05839a) (abstract)

Transfer or blockage: Unraveling the interaction between deformation twinning and grain boundary in tantalum under shock loading with molecular dynamics, ZC Meng and MM Yang and AH Feng and SJ Qu and F Zhao and L Yang and JH Yao and Y Yang and QB Fan and H Wang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 156, 118-128 (2023). (DOI: 10.1016/j.jmst.2023.01.039) (abstract)

Charge-optimized many-body interaction potential for AlN revisited to explore plasma-surface interactions, T Gergs and T Mussenbrock and J Trieschmann, SCIENTIFIC REPORTS, 13, 5287 (2023). (DOI: 10.1038/s41598-023-31862-8) (abstract)

The physicochemical properties of the CeF3 - FLiNaK molten mixture: an in silico study, D Zakiryanov, MOLECULAR SIMULATION, 49, 845-854 (2023). (DOI: 10.1080/08927022.2023.2193656) (abstract)

Beyond steric selectivity of ions using angstrom-scale capillaries, S Goutham and A Keerthi and A Ismail and A Bhardwaj and H Jalali and Y You and YH Li and N Hassani and HK Peng and MVS Martins and FC Wang and M Neek-Amal and B Radha, NATURE NANOTECHNOLOGY, 18, 596-+ (2023). (DOI: 10.1038/s41565-023-01337-y) (abstract)

Molecular simulation of confined ethaline-based deep eutectic solvents for separations of carbon dioxide from methane, JM Xu and FR Hung, AICHE JOURNAL, 69, e18093 (2023). (DOI: 10.1002/aic.18093) (abstract)

The Importance of Morphology on Ion Transport in Single-Ion, Comb- Branched Copolymer Electrolytes: Experiments and Simulations, S Kadulkar and ZW Brotherton and AL Lynch and G Pohlman and ZD Zhang and R Torres and A Manthiram and NA Lynd and TM Truskett and V Ganesan, MACROMOLECULES, 56, 2790-2800 (2023). (DOI: 10.1021/acs.macromol.2c02500) (abstract)

Fast general two- and three-body interatomic potential, S Pozdnyakov and AR Oganov and E Mazhnik and A Mazitov and I Kruglov, PHYSICAL REVIEW B, 107, 125160 (2023). (DOI: 10.1103/PhysRevB.107.125160) (abstract)

Influence of short-range order on diffusion in multiprincipal element alloys from long-time atomistic simulations, B Xu and SH Ma and SS Huang and J Zhang and YX Xiong and HJ Fu and XP Xiang and SJ Zhao, PHYSICAL REVIEW MATERIALS, 7, 033605 (2023). (DOI: 10.1103/PhysRevMaterials.7.033605) (abstract)

Phage Display Screening as a Rational Approach to Design Additives for Selective Crystallization Control in Construction Systems, B Madeja and P Wilke and E Schreiner and R Konradi and J Scheck and J Bizzozero and L Nicoleau and E Wagner and M Rueckel and H Coelfen and M Kellermeier, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202210015) (abstract)

Phase behavior of active and passive dumbbells, N Venkatareddy and ST Lin and PK Maiti, PHYSICAL REVIEW E, 107, 034607 (2023). (DOI: 10.1103/PhysRevE.107.034607) (abstract)

Morphological evolution of irregularly shaped Au nanoparticles during the sintering process and their mechanical performance, YO Yildiz, COMPUTATIONAL PARTICLE MECHANICS, 10, 1659-1667 (2023). (DOI: 10.1007/s40571-023-00580-3) (abstract)

Machine learning transferable atomic forces for large systems from underconverged molecular fragments, M Herbold and J Behler, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 12979-12989 (2023). (DOI: 10.1039/d2cp05976b) (abstract)

Tracking cubic ice at molecular resolution, XD Huang and LF Wang and KY Liu and L Liao and HC Sun and JL Wang and XZ Tian and Z Xu and WL Wang and L Liu and Y Jiang and J Chen and EE Wang and XD Bai, NATURE, 617, 86-+ (2023). (DOI: 10.1038/s41586-023-05864-5) (abstract)

A Monte Carlo code for the collisional evolution of porous aggregates (CPA), EN Millán and MB Planes and HM Urbassek and EM Bringa, ASTRONOMY & ASTROPHYSICS, 672, A50 (2023). (DOI: 10.1051/0004-6361/202243069) (abstract)

Improving interface quality for 1-cm2 all-perovskite tandem solar cells, R He and WH Wang and ZJ Yi and F Lang and C Chen and JC Luo and JW Zhu and J Thiesbrummel and S Shah and K Wei and Y Luo and CL Wang and HG Lai and H Huang and J Zhou and BS Zou and XX Yin and SQ Ren and X Hao and LL Wu and JQ Zhang and JB Zhang and M Stolterfoht and F Fu and WH Tang and DW Zhao, NATURE, 618, 80-+ (2023). (DOI: 10.1038/s41586-023-05992-y) (abstract)

Thermal conductivity across transition metal dichalcogenide bilayers, IFD Vries and H Osthues and NL Doltsinis, ISCIENCE, 26, 106447 (2023). (DOI: 10.1016/j.isci.2023.106447) (abstract)

Real-time visualisation of ion exchange in molecularly confined spaces where electric double layers overlap, U Ramach and J Lee and F Altmann and M Schussek and M Olgiati and J Dziadkowiec and LLE Mears and AT Celebi and DW Lee and M Valtiner, FARADAY DISCUSSIONS, 246, 487-507 (2023). (DOI: 10.1039/d3fd00038a) (abstract)

Disruption of energetic and dynamic base pairing cooperativity in DNA duplexes by an abasic site, B Ashwood and MS Jones and AL Ferguson and A Tokmakoff, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2219124120 (2023). (DOI: 10.1073/pnas.2219124120) (abstract)

Effects of X (X = H2S, SO2 and N2O) mole fractions on adsorption behavior and phase equilibrium properties of CO2 + X mixed gas hydrate, NR Sun and YJ Li and NX Qiu and JS Francisco and SY Du, JOURNAL OF MOLECULAR LIQUIDS, 380, 121661 (2023). (DOI: 10.1016/j.molliq.2023.121661) (abstract)

Impact of Atomic Void Clusters on the Tensile Behavior and its Features of Silicon Carbide Polycrystal through Molecular Dynamics Analysis, S Gowthaman, SILICON, 15, 5221-5231 (2023). (DOI: 10.1007/s12633-023-02405-7) (abstract)

Capillary Filling of Polymer Chains in Nanopores, JW Zhang and JY Lei and WZ Tian and GZ Zhang and G Floudas and JJ Zhou, MACROMOLECULES, 56, 2258-2267 (2023). (DOI: 10.1021/acs.macromol.2c02157) (abstract)

Programmable Transport of C60 by Straining Graphene Substrate, M Vaezi and HN Pishkenari and MR Ejtehadi, LANGMUIR, 39, 4483-4494 (2023). (DOI: 10.1021/acs.langmuir.3c00180) (abstract)

Factors controlling heteroepitaxial phase formation at intermetallic- Al3Sc/liquid interfaces, H Wilkinson and B Boyd and JM O'Connell and R Knox and AJ Rinehart and BS Majumdar and D Choudhuri, JOURNAL OF APPLIED PHYSICS, 133, 124902 (2023). (DOI: 10.1063/5.0142117) (abstract)

Synergistic lubrication of organic friction modifiers in boundary lubrication regime by molecular dynamics simulations, JQ Shi and H Li and Y Lu and L Sun and SF Xu and XL Fan, APPLIED SURFACE SCIENCE, 623, 157087 (2023). (DOI: 10.1016/j.apsusc.2023.157087) (abstract)

Experiment and Simulation Reveal Residue Details for How Target Binding Tunes Calmodulin?s Calcium-Binding Properties, J Nde and PZ Zhang and MN Waxham and MS Cheung, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 2900-2908 (2023). (DOI: 10.1021/acs.jpcb.2c08734) (abstract)

Mechanistic Insights on Permeation of Water over Iron Cations in Nanoporous Silicon Oxide Films for Selective H2 and O2 Evolution, F Aydin and MFC Andrade and RS Stinson and A Zagalskaya and D Schwalbe- Koda and ZJ Chen and S Sharma and A Maiti and DV Esposito and S Ardo and TA Pham and T Ogitsu, ACS APPLIED MATERIALS & INTERFACES, 15, 17814-17824 (2023). (DOI: 10.1021/acsami.2c22865) (abstract)

Size-dependent shape characteristics of 2D crystal blisters, YF Rao and E Kim and ZH Dai and JL He and Y Li and NS Lu, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 175, 105286 (2023). (DOI: 10.1016/j.jmps.2023.105286) (abstract)

Spin-lattice relaxation time in water/graphene-oxide dispersion, G De Thomasis and A Galante and G Fioravanti and L Ottaviano and M Alecci and G Profeta, JOURNAL OF CHEMICAL PHYSICS, 158, 124709 (2023). (DOI: 10.1063/5.0134708) (abstract)

Simulating dielectric spectra: A demonstration of the direct electric field method and a new model for the nonlinear dielectric response, M Woodcox and A Mahata and A Hagerstrom and A Stelson and C Muzny and R Sundararaman and K Schwarz, JOURNAL OF CHEMICAL PHYSICS, 158, 124122 (2023). (DOI: 10.1063/5.0143425) (abstract)

Solvent effects determine the sign of the charges of maximum entropy and capacitance at silver electrodes, R Sundararaman and K Schwarz, JOURNAL OF CHEMICAL PHYSICS, 158, 121102 (2023). (DOI: 10.1063/5.0143307) (abstract)

Matrix transformation of lunar regolith and its use as a feedstock for additive manufacturing, NI Cool and S Perez-Beltran and JX Cheng and N Rivera-Gonzalez and D Bronner and EL Wang and U Zakira and M Farahbakhsh and KW Liu and JL Hsu and B Birgisson and S Banerjee, ISCIENCE, 26, 106382 (2023). (DOI: 10.1016/j.isci.2023.106382) (abstract)

Properties of Pluronic F68 and F127 micelles interacting furosemide from coarse-grained molecular simulations as validated by experiments, EA Dalgakiran and AD Ergin and G Kacar, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 666, 131352 (2023). (DOI: 10.1016/j.colsurfa.2023.131352) (abstract)

On the challenge of sampling multiple nucleation pathways: A case study of heterogeneous ice nucleation on FCC (211) surface, W Zhao and TS Li, JOURNAL OF CHEMICAL PHYSICS, 158, 124501 (2023). (DOI: 10.1063/5.0144712) (abstract)

Micro-mechanical insights into the stress transmission in strongly aggregating colloidal gel, YAG Man and DS Dagur and S Roy, JOURNAL OF CHEMICAL PHYSICS, 158, 124902 (2023). (DOI: 10.1063/5.0137851) (abstract)

Effect of surfactants on the elasticity of the liquid-liquid interface, S Kikuchi and H Watanabe, JOURNAL OF CHEMICAL PHYSICS, 158, 124901 (2023). (DOI: 10.1063/5.0138733) (abstract)

Innate dynamics and identity crisis of a metal surface unveiled by machine learning of atomic environments, M Cioni and D Polino and D Rapetti and L Pesce and M Delle Piane and GM Pavan, JOURNAL OF CHEMICAL PHYSICS, 158, 124701 (2023). (DOI: 10.1063/5.0139010) (abstract)

Self-ion irradiation effects on nanoindentation-induced plasticity of crystalline iron: A joint experimental and computational study, K Mulewska and F Rovaris and FJ Dominguez-Gutierrez and WY Huo and D Kalita and I Jozwik and S Papanikolaou and MJ Alava and L Kurpaska and J Jagielski, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 539, 55 (2023). (DOI: 10.1016/j.nimb.2023.03.004) (abstract)

Molecular dynamics study on the kinematic viscosity, density and structure of fuel blends containing n-decane and biofuel compound of ethyl decanoate or ethyl dodecanoate, XM Yang and Q Liu and YF Ma and JF Xie and BY Cao, JOURNAL OF MOLECULAR LIQUIDS, 379, 121680 (2023). (DOI: 10.1016/j.molliq.2023.121680) (abstract)

Research on CO2 capture by imidazolium and alkali metal salt hybrid ionic liquids, LY Wang and LS Li and YL Xu and Y Li and Y Wang and TX Chu, JOURNAL OF MOLECULAR LIQUIDS, 379, 121646 (2023). (DOI: 10.1016/j.molliq.2023.121646) (abstract)

Interplay Between Doping, Morphology, and Lattice Thermal Conductivity in PEDOT:PSS, PS Floris and C Melis and R Rurali, ADVANCED FUNCTIONAL MATERIALS, 33 (2023). (DOI: 10.1002/adfm.202215125) (abstract)

Evolution, Stability, and Applicability of Surfactant Aggregates in Targeted Delivery, P Chowdhury and D Bhandary, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 3001-3009 (2023). (DOI: 10.1021/acs.jpcb.2c08625) (abstract)

Thermal conductivity of 2D diamond superstructures in interlayer-bonded twisted bilayer graphene, A Mostafa and A Ramasubramaniam and D Maroudas, APPLIED PHYSICS LETTERS, 122, 133101 (2023). (DOI: 10.1063/5.0140769) (abstract)

Surface Ligands Dictate the Mechanical Properties of Inorganic Nanomaterials, SM Rehn and TM Gerrard-Anderson and Y Chen and P Wang and T Robertson and TP Senftle and MR Jones, ACS NANO, 17, 6698-6707 (2023). (DOI: 10.1021/acsnano.2c12497) (abstract)

Linear Catenanes in Channel Confinement, P Chiarantoni and C Micheletti, MACROMOLECULES, 56, 2736-2746 (2023). (DOI: 10.1021/acs.macromol.3c00249) (abstract)

Performance of supercapacitors containing graphene oxide and ionic liquids by molecular dynamics simulations, GFL Pereira and EE Fileti and LJA Siqueira, CARBON, 208, 102-110 (2023). (DOI: 10.1016/j.carbon.2023.03.016) (abstract)

Study on nanometer cutting mechanism of single crystal silicon at different temperatures, GG Ye and P Zhang and JS Zhang and Y Zhang and XG Huang, JOURNAL OF MANUFACTURING PROCESSES, 93, 275-286 (2023). (DOI: 10.1016/j.jmapro.2023.03.026) (abstract)

Understanding the efficient seawater desalination performance of carbon honeycomb via reverse osmosis, WL Liu and LB Yang and LY Feng and B Liu, COMPUTATIONAL MATERIALS SCIENCE, 223, 112130 (2023). (DOI: 10.1016/j.commatsci.2023.112130) (abstract)

Crack tip enhanced phase-field model for crack evolution in crystalline Ti6Al from concurrent crystal plasticity FE-molecular dynamics simulations, KA Nair and S Ghosh, EUROPEAN JOURNAL OF MECHANICS A-SOLIDS, 100, 104983 (2023). (DOI: 10.1016/j.euromechsol.2023.104983) (abstract)

Enhancing thermal transport across diamond/graphene heterostructure interface, YL Liu and L Qiu and JL Liu and YH Feng, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 209, 124123 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124123) (abstract)

Development of three-dimensional GPU DEM code-benchmarking, validation, and application in mineral processing, A Mittal and N Mangadoddy and R Banerjee, COMPUTATIONAL PARTICLE MECHANICS, 10, 1533-1556 (2023). (DOI: 10.1007/s40571-023-00571-4) (abstract)

The evaluation of density and diffusion properties in hydrogen/oxygen mixture modelled by Lennard-Jones fluid, T Ijichi and SI Tsuda and T Tokumasu and H Nagashima, MOLECULAR PHYSICS, 121 (2023). (DOI: 10.1080/00268976.2023.2192836) (abstract)

Machine Learning Understands Knotted Polymers, A Braghetto and S Kundu and M Baiesi and E Orlandini, MACROMOLECULES, 56, 2899-2909 (2023). (DOI: 10.1021/acs.macromol.2c02555) (abstract)

The influence of gadolinium concentration on the twin propagation rate in magnesium alloys, K Mathis and A Farkas and M Knapek and A Ostapovets and G Farkas and G Nemeth and P Harcuba and D Drozdenko, JOURNAL OF ALLOYS AND COMPOUNDS, 948, 169635 (2023). (DOI: 10.1016/j.jallcom.2023.169635) (abstract)

Vapor-Like Water in the NU-1000 Zr-MOF: A Molecular Level Understanding of Balanced Hydrophobicity in Humid Conditions, MC Oliver and SS Wang and LL Huang and M Kasule and Y Wu, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 6503-6514 (2023). (DOI: 10.1021/acs.jpcc.2c08695) (abstract)

Superionic effect and anisotropic texture in Earth's inner core driven by geomagnetic field, SC Sun and Y He and JY Yang and YF Lin and JF Li and DY Kim and HP Li and HK Mao, NATURE COMMUNICATIONS, 14, 1656 (2023). (DOI: 10.1038/s41467-023-37376-1) (abstract)

Atomistic simulations of enhanced irradiation resistance and defect properties in body-centered cubic W-V-Cr and W-Ta-V alloys, YL Li and DB Yang and WJ Qiang, JOURNAL OF ALLOYS AND COMPOUNDS, 948, 169744 (2023). (DOI: 10.1016/j.jallcom.2023.169744) (abstract)

Effects of pressure on microstructure evolution of liquid Fe-S-Bi alloy during rapid solidification: A molecular dynamics study, ZY Qi and FZ Wang and YJ Wang and YP Wang, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 121, 108456 (2023). (DOI: 10.1016/j.jmgm.2023.108456) (abstract)

Molecular simulations of adsorption of surfactant micelles on partially and fully covered iron surfaces, AF Qadikolae and S Sharma, JOURNAL OF MOLECULAR LIQUIDS, 379, 121685 (2023). (DOI: 10.1016/j.molliq.2023.121685) (abstract)

Molecular dynamics predictions of transport properties for carbon dioxide hydrates under pre-nucleation conditions using TIP4P/Ice water and EPM2, TraPPE, and Zhang carbon dioxide potentials, A Guerra and S Mathews and JT Su and M Maric and P Servio and AD Rey, JOURNAL OF MOLECULAR LIQUIDS, 379, 121674 (2023). (DOI: 10.1016/j.molliq.2023.121674) (abstract)

Revisiting the Mechanisms of Charge Transport in Solutions of Redox- Active Molecules Using Computer Simulations: When and Why Do Analytical Theories Fail?, YAP Sirkin and M Tagliazucchi, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 2968-2978 (2023). (DOI: 10.1021/acs.jpcb.2c06956) (abstract)

Atomistic study on crystal orientation-dependent crack propagation and resultant microstructure anisotropy in NiTi alloys, GQ Xie and F Wang and X Lai and ZP Xu and XG Zeng, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 250, 108320 (2023). (DOI: 10.1016/j.ijmecsci.2023.108320) (abstract)

Accelerating water evaporation from salty droplets on polar substrate: a molecular dynamics study, YF Huang and YZ Liang and S Xu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 10894-10898 (2023). (DOI: 10.1039/d2cp05910j) (abstract)

Phase transition in yttrium under shock compression by atomistic simulations, BB Liu and YC Chen and L Guo and XF Li and K Wang and HQ Deng and Z Tian and WY Hu and SF Xiao and DW Yuan, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 250, 108330 (2023). (DOI: 10.1016/j.ijmecsci.2023.108330) (abstract)

Temperature dependence of magnetic anisotropy and magnetoelasticity from classical spin-lattice calculations, S Nikolov and P Nieves and AP Thompson and MA Wood and J Tranchida, PHYSICAL REVIEW B, 107, 094426 (2023). (DOI: 10.1103/PhysRevB.107.094426) (abstract)

Droplet-particle collision dynamics: A molecular dynamics simulation, LX Zhan and H Chen and H Zhou and JW Chen and H Wu and LJ Yang, POWDER TECHNOLOGY, 422, 118456 (2023). (DOI: 10.1016/j.powtec.2023.118456) (abstract)

Misorientation and Temperature Dependence of Small Angle Twist Grain Boundaries in Silicon: Atomistic Simulation of Directional Growth, W Wan and ZP Sun and ZK Xiong and CX Tang, CRYSTAL GROWTH & DESIGN, 23, 2893-2904 (2023). (DOI: 10.1021/acs.cgd.3c00056) (abstract)

Nanoscale friction of biomimetic hair surfaces, E Weiand and JP Ewen and Y Roiter and PH Koenig and SH Page and F Rodriguez-Ropero and S Angioletti-Uberti and D Dini, NANOSCALE, 15, 7086-7104 (2023). (DOI: 10.1039/d2nr05545g) (abstract)

Finite-Temperature Mechanical Properties of Organic Molecular Crystals from Classical Molecular Simulation, M Brunsteiner and S Nilsson-Lil and LM Morgan and A Davis and A Paudel, CRYSTAL GROWTH & DESIGN, 23, 2155-2168 (2023). (DOI: 10.1021/acs.cgd.2c01187) (abstract)

Atomic-scale deformation mechanisms of nano-polycrystalline Cu/Al layered composites: a molecular dynamics simulation, XQ Bian and AQ Wang and JP Xie and P Liu and ZP Mao and Y Chen and ZW Liu and Y Gao, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 24, 1177-1189 (2023). (DOI: 10.1016/j.jmrt.2023.03.067) (abstract)

Theoretical and computational analysis of the electrophoretic polymer mobility inversion induced by charge correlations, X Yang and S Buyukdagli and A Scacchi and M Sammalkorpi and T Ala-Nissila, PHYSICAL REVIEW E, 107, 034503 (2023). (DOI: 10.1103/PhysRevE.107.034503) (abstract)

Evaluating the transferability of machine-learned force fields for material property modeling, S Mohanty and S Yoo and K Kang and W Cai, COMPUTER PHYSICS COMMUNICATIONS, 288, 108723 (2023). (DOI: 10.1016/j.cpc.2023.108723) (abstract)

An Atomistic Model of Field-Induced Resistive Switching in Valence Change Memory, M Kaniselvan and M Luisier and M Mladenovic, ACS NANO, 17, 8281-8292 (2023). (DOI: 10.1021/acsnano.2c12575) (abstract)

Ion Exchange Induced Efficient N-Type Thermoelectrics in Solid-State, Y Zhou and CL Yao and XX Lin and J Oh and JJ Tian and WZ Yang and YJ He and YH Ma and K Yang and B Ai and K Sun and ZP Fu and YL Lu and F Li and CD Yang and SS Chen, ADVANCED FUNCTIONAL MATERIALS, 33 (2023). (DOI: 10.1002/adfm.202214563) (abstract)

A defect formation mechanism induced by structural reconstruction of a well-known silicon grain boundary., YS Xie and K Shibata and T Mizoguchi, ACTA MATERIALIA, 250, 118827 (2023). (DOI: 10.1016/j.actamat.2023.118827) (abstract)

How fast do defects migrate in halide perovskites: insights from on- the-fly machine-learned force fields, M Pols and V Brouwers and S Calero and SX Tao, CHEMICAL COMMUNICATIONS, 59, 4660-4663 (2023). (DOI: 10.1039/d3cc00953j) (abstract)

Radiation-induced segregation at grain boundaries of alloy 800H: Experimentally-informed atomistic simulations, C Dai and Q Wang and A Prudil and WJ Li and L Walters, JOURNAL OF NUCLEAR MATERIALS, 579, 154395 (2023). (DOI: 10.1016/j.jnucmat.2023.154395) (abstract)

Molecular Simulations in Macromolecular Science, D Xu and HX Wan and XR Yao and J Li and LT Yan, CHINESE JOURNAL OF POLYMER SCIENCE (2023). (DOI: 10.1007/s10118-023-2968-5) (abstract)

Molecular Scale Simulations of Coating Palmitic Acid Molecules on Aluminum Surface, Y Liu and RC Sun and PA Liu and JT Xu, NANO, 18, 2250102 (2023). (DOI: 10.1142/S1793292022501028) (abstract)

Influence of V and Al in enhancing the strength and ductility of Co- rich high-entropy alloys, JF Zou and RK Nutor and QP Cao and XD Wang and SQ Ding and DX Zhang and ZW Dai and JZ Jiang, JOURNAL OF ALLOYS AND COMPOUNDS, 948, 169745 (2023). (DOI: 10.1016/j.jallcom.2023.169745) (abstract)

New approaches to study of mismatched interfaces structure on low-index surfaces by molecular dynamics simulation, A Hassani and A Khmich and A Hasnaoui, APPLIED SURFACE SCIENCE, 623, 157072 (2023). (DOI: 10.1016/j.apsusc.2023.157072) (abstract)

The study on the dielectric properties of structural changes of surfactant aqueous solution by molecular dynamics simulation, X Chen and W Chen and XR Zhang and DJ Cheng and Y Ren, JOURNAL OF MOLECULAR LIQUIDS, 379, 121622 (2023). (DOI: 10.1016/j.molliq.2023.121622) (abstract)

Data-Driven Design of High-Performance Graphene-Based Seawater Desalination Membranes, K Meng and YT Niu and XY Zhao and YN Zhang and Y Zhao and XH Yu and J Rong and HY Hou, ACS APPLIED NANO MATERIALS, 6, 5889-5900 (2023). (DOI: 10.1021/acsanm.3c00256) (abstract)

Magnetization relaxation dynamics in polydisperse ferrofluids, AO Ivanov and PJ Camp, PHYSICAL REVIEW E, 107, 034604 (2023). (DOI: 10.1103/PhysRevE.107.034604) (abstract)

Dislocation density transients and saturation in irradiated zirconium, AR Warwick and R Thomas and M Boleininger and Ö Kot and G Zilahi and G Ribárik and Z Hegedues and U Lienert and T Ungar and C Race and M Preuss and P Frankel and SL Dudarev, INTERNATIONAL JOURNAL OF PLASTICITY, 164, 103590 (2023). (DOI: 10.1016/j.ijplas.2023.103590) (abstract)

The molecular dynamics description of electric field effect on nano- pumping performance of boron-nitride nanotube (BNNT) in the presence of vacancy defect, XY Zhou and A' Alizadeh and B Abd Alreda and F Fathdal and JK Abbas and HJ Albazoni and M Shamsborhan and N Nasajpour-Esfahani and M Hekmatifar, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 666, 131322 (2023). (DOI: 10.1016/j.colsurfa.2023.131322) (abstract)

Nanotwin stability in alloyed copper under ambient and cryo-temperature dependent deformation states, J Robinson and A Verma and ER Homer and GB Thompson, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 871, 144866 (2023). (DOI: 10.1016/j.msea.2023.144866) (abstract)

Exploring the basal/prismatic slip transfer at grain boundaries in magnesium: A molecular dynamic simulation, ST Oyinboa and S Singhanekab and R Matsumoto, VACUUM, 212, 111995 (2023). (DOI: 10.1016/j.vacuum.2023.111995) (abstract)

Mechanically Robust and Self-Healing Elastomers Based on Dynamic Oxime- Carbamate Bonds: A Combined Experiment and All-Atom Simulation Study, JW He and QH Chen and JJ Qu and S Li and Y Wei and LQ Zhang and SK Hu and AC Feng and J Liu, ACS APPLIED POLYMER MATERIALS, 5, 3161-3172 (2023). (DOI: 10.1021/acsapm.3c00339) (abstract)

Grain size responsive uniaxial tensile behavior of polycrystalline nanocopper under different temperatures and strain rates, R Kumar and MK Gupta and SK Rai and V Panwar, MULTIDISCIPLINE MODELING IN MATERIALS AND STRUCTURES, 19, 507-521 (2023). (DOI: 10.1108/MMMS-09-2022-0187) (abstract)

Microphase behaviors and shear moduli of double-network gels: The effect of crosslinking constraints and chain uncrossability, JR Zhang and DD Yan and SH Qi, JOURNAL OF CHEMICAL PHYSICS, 158, 114906 (2023). (DOI: 10.1063/5.0141221) (abstract)

Stress-stress correlations reveal force chains in gels, HA Vinutha and FDD Ruiz and XM Mao and B Chakraborty and E Del Gado, JOURNAL OF CHEMICAL PHYSICS, 158, 114104 (2023). (DOI: 10.1063/5.0131473) (abstract)

Machine learned interatomic potential for dispersion strengthened plasma facing components, EL Sikorski and MA Cusentino and MJ McCarthy and J Tranchida and MA Wood and AP Thompson, JOURNAL OF CHEMICAL PHYSICS, 158, 114101 (2023). (DOI: 10.1063/5.0135269) (abstract)

The conformational phase diagram of neutral polymers in the presence of attractive crowders, H Garg and R Rajesh and S Vemparala, JOURNAL OF CHEMICAL PHYSICS, 158, 114903 (2023). (DOI: 10.1063/5.0140721) (abstract)

Effect of surfactants on SARS-CoV-2: Molecular dynamics simulations, M Domingo and J Faraudo, JOURNAL OF CHEMICAL PHYSICS, 158, 114107 (2023). (DOI: 10.1063/5.0135251) (abstract)

Molecular dynamics study on the role of hydrogen bonds and interfacial heat transfer between diverse silica surfaces and organic liquids, HY Sun and D Surblys and H Matsubara and T Ohara, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 208, 124091 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124091) (abstract)

Phonon thermal transport in polycrystalline graphene:Effects of grain, vacancy and strain, ZQ Yang and RP Wang and HP Li and HK Tang and K Han, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 209, 124057 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124057) (abstract)

Effects of h-BN additives on tensile mechanical behavior of Fe matrix: A molecular dynamics study, MG Wang and FZ Wang and JC Zhang and HB Wang and YP Wang and H Wu, COMPUTATIONAL MATERIALS SCIENCE, 223, 112136 (2023). (DOI: 10.1016/j.commatsci.2023.112136) (abstract)

An exploration of efficiency of proposed drug delivery system including BNNT, C48N12, and TMZ in treating of glioblastoma through classical molecular dynamics, S Ghazarian and Z Kalantar and SM Hashemianzadeh, JOURNAL OF MOLECULAR LIQUIDS, 379, 121625 (2023). (DOI: 10.1016/j.molliq.2023.121625) (abstract)

Exploring the potential of MXene nanoslit for water desalination through molecular dynamics simulations, XY Ma and XH Zhu and CX Huang and J Fan, DESALINATION, 556, 116560 (2023). (DOI: 10.1016/j.desal.2023.116560) (abstract)

Rediscovering the intrinsic mechanical properties of bulk nanocrystalline indium arsenide, SQ Li and JW Zhang and SX Guan and RA Guo and DW He, NANOSCALE, 15, 7517-7525 (2023). (DOI: 10.1039/d3nr00174a) (abstract)

Model reduction for molecular diffusion in nanoporous media, GA González and RA Fritz and YJ Colón and F Herrera, PHYSICAL REVIEW MATERIALS, 7, 036001 (2023). (DOI: 10.1103/PhysRevMaterials.7.036001) (abstract)

Inhibition of voltage-gated sodium ion channel by corannulene and computational inversion blockage underlying mechanisms, X Zuo and HQ Yin and XY Li and ZZ Jia and YL Wang and Z Yang and XZ Feng, BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS, 656, 70-77 (2023). (DOI: 10.1016/j.bbrc.2023.03.042) (abstract)

On the exploration of the melting behavior of metallic compounds and solid solutions via multiple classical molecular dynamics approaches: application to Al-based systems, C Rincent and JR Castillo- Sánchez and AE Gheribi and JP Harvey, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 10866-10884 (2023). (DOI: 10.1039/d3cp00912b) (abstract)

Dislocation plasticity in equiatomic NiCoCr alloys: Effect of short- range order, AH Naghdi and K Karimi and AE Poisvert and A Esfandiarpour and R Alvarez and P Sobkowicz and M Alava and S Papanikolaou, PHYSICAL REVIEW B, 107, 094109 (2023). (DOI: 10.1103/PhysRevB.107.094109) (abstract)

Laser shock peening strengthens additively manufactured high-entropy alloy through novel surface grain rotation, YJ Bai and GJ Lyu and YJ Wang and TY Chen and K Zhang and BC Wei, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 871, 144886 (2023). (DOI: 10.1016/j.msea.2023.144886) (abstract)

Effect of graphene substrate on melting of Cu nanoparticles, YK Peng and Z Tian and Q Zheng and Q Xie and TH Gao, PHYSICA B-CONDENSED MATTER, 657, 414817 (2023). (DOI: 10.1016/j.physb.2023.414817) (abstract)

Electronic properties of twisted bilayer graphene suspended and encapsulated with hexagonal boron nitride, M Long and Z Zhan and PA Pantaleón and JA Silva-Guillén and F Guinea and SJ Yuan, PHYSICAL REVIEW B, 107, 115140 (2023). (DOI: 10.1103/PhysRevB.107.115140) (abstract)

Modeling of surface phenomena of liquid Al-Ni alloys using molecular dynamics, H Juarez and E Yousefi and A Kunwar and YQ Sun and MX Guo and N Moelans and D Seveno, SCIENTIFIC REPORTS, 13, 4642 (2023). (DOI: 10.1038/s41598-023-31844-w) (abstract)

Effect of silver nanoparticle volume fraction on thermal conductivity, specific heat and viscosity of ethylene glycol base silver nanofluid: A molecular dynamics investigation, S Sarkar and NK Ghosh, JOURNAL OF MOLECULAR LIQUIDS, 378, 121635 (2023). (DOI: 10.1016/j.molliq.2023.121635) (abstract)

Structural transformation and micro-phase separation of CaO-P2O5-SiO2 system under compression, NV Hong, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 178, 111336 (2023). (DOI: 10.1016/j.jpcs.2023.111336) (abstract)

Development of an interatomic potential for mixed uranium-americium oxides and application to the determination of the structural and thermodynamic properties of (U,Am)O2 with americium contents below 50%, B Labonne and S Orlat and M Bertolus, JOURNAL OF NUCLEAR MATERIALS, 579, 154390 (2023). (DOI: 10.1016/j.jnucmat.2023.154390) (abstract)

How surface roughness affects the interparticle interactions at a liquid interface, AN Kato and YJ Jiang and W Chen and R Seto and T Li, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 641, 492-498 (2023). (DOI: 10.1016/j.jcis.2023.03.041) (abstract)

Shock compression and spall damage of dendritic high-entropy alloy CoCrFeNiCu, L Li and XY Liu and J Xu and S Hu and Y Cai and L Lu and J Cheng and Y Tang and C Li and N Zhang and S Luo, JOURNAL OF ALLOYS AND COMPOUNDS, 947, 169650 (2023). (DOI: 10.1016/j.jallcom.2023.169650) (abstract)

Multi-scale modeling of gas solubility in semi-crystalline polymers: bridging Molecular Dynamics with Lattice Fluid Theory, O Atiq and E Ricci and MG Baschetti and MG De Angelis, FLUID PHASE EQUILIBRIA, 570, 113798 (2023). (DOI: 10.1016/j.fluid.2023.113798) (abstract)

Molecular design of a highly matched and bonded interface achieves enhanced thermal boundary conductance, ST Wang and LL Ren and M Han and W Zhou and CY Wong and X Bai and R Sun and XL Zeng, NANOSCALE, 15, 8706-8715 (2023). (DOI: 10.1039/d3nr00627a) (abstract)

Adsorption Studies at the Graphene Oxide-Liquid Interface: A Molecular Dynamics Study, VS Don and L Kim and R David and JA Nauman and R Kumar, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 5920-5930 (2023). (DOI: 10.1021/acs.jpcc.2c07080) (abstract)

High-throughput manufacturing of epitaxial membranes from a single wafer by 2D materials-based layer transfer process, H Kim and YP Liu and KY Lu and CS Chang and D Sung and M Akl and K Qiao and KS Kim and BI Park and ML Zhu and JM Suh and J Kim and J Jeong and Y Baek and YJ Ji and S Kang and S Lee and NM Han and C Kim and C Choi and XY Zhang and HK Choi and YM Zhang and HZ Wang and LP Kong and NN Afeefah and MNM Ansari and J Park and K Lee and GY Yeom and S Kim and J Hwang and J Kong and SH Bae and YF Shi and S Hong and W Kong and J Kim, NATURE NANOTECHNOLOGY, 18, 464-+ (2023). (DOI: 10.1038/s41565-023-01340-3) (abstract)

Orientation-dependent ductility and deformation mechanisms in body- centered cubic molybdenum nanocrystals, HY Peng and YX Hou and H Zheng and LG Zhao and Y Zhang and WW Meng and T Liu and PL Zhao and SF Jia and JB Wang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 154, 107-113 (2023). (DOI: 10.1016/j.jmst.2022.12.062) (abstract)

Selective adsorption and transport of CO2-CH4 mixture under nano-confinement, J Wu and LM Shen and PY Huang and YX Gan, ENERGY, 273, 127224 (2023). (DOI: 10.1016/j.energy.2023.127224) (abstract)

Impact of oxygen and nitrogen-containing species on performance of NO removal by coal pyrolysis gas, ZZ Bai and XZ Jiang and KH Luo, PROCESS SAFETY AND ENVIRONMENTAL PROTECTION, 173, 229-236 (2023). (DOI: 10.1016/j.psep.2023.03.007) (abstract)

Tailored rigid-flexible interphase of M40X composites via block copolymers: A combined method of experimental analysis and molecular dynamic simulation, PW Yang and YH Sun and G Li and XP Yang and XB Zuo, COMPOSITES PART B-ENGINEERING, 257, 110674 (2023). (DOI: 10.1016/j.compositesb.2023.110674) (abstract)

Monte Carlo simulations of ion channeling in the presence of dislocation loops: New development in the McChasy code, P Józwik and A Caçador and K Lorenz and R Ratajczak and C Mieszczynsk, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 538, 198-204 (2023). (DOI: 10.1016/j.nimb.2023.03.002) (abstract)

Atomic diffusion, segregation, and grain boundary migration in nickel- based alloys from molecular dynamics simulations, P Simonnin and DK Schreiber and BP Uberuaga and KM Rosso, MATERIALS TODAY COMMUNICATIONS, 35, 105768 (2023). (DOI: 10.1016/j.mtcomm.2023.105768) (abstract)

Nonreciprocal forces enable cold-to-hot heat transfer between nanoparticles, SAM Loos and S Arabha and A Rajabpour and A Hassanali and É Roldán, SCIENTIFIC REPORTS, 13, 4517 (2023). (DOI: 10.1038/s41598-023-31583-y) (abstract)

Insight into Biophysicochemical Principles of Biopolymers through Simulation and Theory, HX Wan and D Xu and XW Dong and K Yang and LT Yan, CHINESE JOURNAL OF POLYMER SCIENCE, 41, 1342-1354 (2023). (DOI: 10.1007/s10118-023-2954-y) (abstract)

Controlled stretching and splitting behaviors of nanodroplets by designing surface wettability patterns, YS Wen and YS Liu, CHEMICAL ENGINEERING SCIENCE, 273, 118635 (2023). (DOI: 10.1016/j.ces.2023.118635) (abstract)

Cation-controlled permeation of charged polymers through nanocapillaries, F Faraji and M Neek-Amal and EC Neyts and FM Peeters, PHYSICAL REVIEW E, 107, 034501 (2023). (DOI: 10.1103/PhysRevE.107.034501) (abstract)

On the origins of backscattered solar wind energetic neutral hydrogen from the Moon and Mercury, F Leblanc and R Deborde and D Tramontina and E Bringa and JY Chaufray and S Aizawa and R Modolo and L Morrissey and A Woodson and S Verkercke and C Dukes, PLANETARY AND SPACE SCIENCE, 229, 105660 (2023). (DOI: 10.1016/j.pss.2023.105660) (abstract)

Atomistic insights into the inhomogeneous nature of solute segregation to grain boundaries in magnesium, RS Pei and ZC Xie and SB Yi and S Korte-Kerzel and J Guénolé and T Al-Samman, SCRIPTA MATERIALIA, 230, 115432 (2023). (DOI: 10.1016/j.scriptamat.2023.115432) (abstract)

Thermodiffusion of CO2 in Water by Nonequilibrium Molecular Dynamics Simulations, FM Coelho and LFM Franco and A Firoozabadi, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 2749-2760 (2023). (DOI: 10.1021/acs.jpcb.2c08260) (abstract)

Diffusion bonding of high entropy alloy and stainless steel at a relative lower temperature via surface nano-crystallization treatment, HT Gao and GQ He and Q Li and YE Li and W Hu and SJ Zhou and FM Liu and JL Yi and YP Zhang and ZH Cai and S Ogata and LJ Qiao and L Gao, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 24, 475-487 (2023). (DOI: 10.1016/j.jmrt.2023.03.026) (abstract)

The patterned assembly and stepwise Vps4-mediated disassembly of composite ESCRT-III polymers drives archaeal cell division, F Hurtig and TCQ Burgers and A Cezanne and XY Jiang and FN Mol and J Traparic and AA Pulschen and T Nierhaus and G Tarrason-Risa and L Harker-Kirschneck and J Lowe and A Saric and R Vlijm and B Baum, SCIENCE ADVANCES, 9, eade5224 (2023). (DOI: 10.1126/sciadv.ade5224) (abstract)

Untra-fine-grained equiatomic CoCrNi medium entropy alloys with high density stacking faults and strengthening mechanisms, R Yang and LJ Yang and TM Wang and QH Wang, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 870, 144880 (2023). (DOI: 10.1016/j.msea.2023.144880) (abstract)

Feasibility study on the use of single crystal silicon carbide as a tool material, BB Meng and T Chen and L Zhang and C Fan, MATERIALS TODAY COMMUNICATIONS, 35, 105824 (2023). (DOI: 10.1016/j.mtcomm.2023.105824) (abstract)

Concurrent Characterization of Surface Diffusion and Intermixing of Ge on Si: A Classical Molecular Dynamics Study, L Martín-Encinar and LA Marqués and I Santos and P López and L Pelaz, ADVANCED THEORY AND SIMULATIONS, 6 (2023). (DOI: 10.1002/adts.202200848) (abstract)

Ultrafast hole relaxation dynamics in quantum dots revealed by two- dimensional electronic spectroscopy, PJ Brosseau and JJ Geuchies and D Jasrasaria and AJ Houtepen and E Rabani and P Kambhampati, COMMUNICATIONS PHYSICS, 6, 48 (2023). (DOI: 10.1038/s42005-023-01169-1) (abstract)

Thermodynamic analysis of the interaction between metal vacancies and hydrogen in bulk Cu, V Fotopoulos and R Grau-Crespo and AL Shluger, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 9168-9175 (2023). (DOI: 10.1039/d3cp00085k) (abstract)

Regulated Thermal Boundary Conductance between Copper and Diamond through Nanoscale Interfacial Rough Structures, ZY Wang and FY Sun and ZH Liu and LB Zheng and DZ Wang and YH Feng, ACS APPLIED MATERIALS & INTERFACES, 15, 16162-16176 (2023). (DOI: 10.1021/acsami.2c21514) (abstract)

Interfacial Features Govern Nanoscale Jumping Droplets, K Montazeri and PH Cao and Y Won, LANGMUIR, 39, 4317-4325 (2023). (DOI: 10.1021/acs.langmuir.2c03313) (abstract)

Mechanical behavior and microstructure evolution of Al/AlCu alloy interface, B Li and ZY Zhang and XL Zhou and Y Jie and MM Liu, JOURNAL OF MATERIALS SCIENCE, 58, 5489-5502 (2023). (DOI: 10.1007/s10853-023-08200-4) (abstract)

Reactive Bimetallic Nanostructures Based on Triply Periodic Minimal Surfaces: A Molecular Dynamics Study toward the Limits of Performance, RNL Terrett and TJ Frankcombe, ACS APPLIED MATERIALS & INTERFACES, 15, 21364-21374 (2023). (DOI: 10.1021/acsami.2c22241) (abstract)

Molecular dynamics simulations of CaCl2-NaCl molten salt based on the machine learning potentials, Y Xie and M Bu and GM Zou and Y Zhang and GM Lu, SOLAR ENERGY MATERIALS AND SOLAR CELLS, 254, 112275 (2023). (DOI: 10.1016/j.solmat.2023.112275) (abstract)

Elemental zoning enhances mass transport in zeolite catalysts for methanol to hydrocarbons, TT Le and W Qin and A Agarwal and N Nikolopoulos and DL Fu and MD Patton and C Weiland and SR Bare and JC Palmer and BM Weckhuysen and JD Rimer, NATURE CATALYSIS, 6, 254-+ (2023). (DOI: 10.1038/s41929-023-00927-2) (abstract)

Ab Initio Melting Temperatures of Bcc and Hcp Iron Under the Earth's Inner Core Condition, Y Sun and MI Mendelev and F Zhang and X Liu and B Da and CZ Wang and RM Wentzcovitch and KM Ho, GEOPHYSICAL RESEARCH LETTERS, 50, e2022GL102447 (2023). (DOI: 10.1029/2022GL102447) (abstract)

Origin of enhanced zone lines in field evaporation maps, JYW Qi and C Oberdorfer and EA Marquis and W Windl, SCRIPTA MATERIALIA, 230, 115406 (2023). (DOI: 10.1016/j.scriptamat.2023.115406) (abstract)

Heterostrain and temperature-tuned twist between graphene/h-BN bilayers, X Yang and B Zhang, SCIENTIFIC REPORTS, 13, 4364 (2023). (DOI: 10.1038/s41598-023-31233-3) (abstract)

Surface polarization enhances ionic transport and correlations in electrolyte solutions nanoconfined by conductors, F Jiménez-Angeles and A Ehlen and MO de la Cruz, FARADAY DISCUSSIONS, 246, 576-591 (2023). (DOI: 10.1039/d3fd00028a) (abstract)

Comparison of the different distribution functions in Gd-doped ceria system by molecular dynamics simulations, S Vives and D Ramel and C Meunier, JOURNAL OF PHYSICS-CONDENSED MATTER, 35, 105902 (2023). (DOI: 10.1088/1361-648X/acadc7) (abstract)

Templated Crystallization of Glycine Homopeptides: Experimental and Computational Developments, V Verma and H Mitchell and E Errington and MX Guo and JYY Heng, CHEMICAL ENGINEERING & TECHNOLOGY, 46, 1271-1278 (2023). (DOI: 10.1002/ceat.202200575) (abstract)

Sequence-to-Sequence Change-Point Detection in Single-Particle Trajectories via Recurrent Neural Network for Measuring Self-Diffusion, Q Martinez and C Chen and J Xia and H Bahai, TRANSPORT IN POROUS MEDIA, 147, 679-701 (2023). (DOI: 10.1007/s11242-023-01923-7) (abstract)

Effects of oxidizers on the ignition and combustion characteristics of aluminum nanoparticles, YT Zhou and BL Shi and QZ Chu and LJ Liao, COMPUTATIONAL MATERIALS SCIENCE, 223, 112116 (2023). (DOI: 10.1016/j.commatsci.2023.112116) (abstract)

Two-dimensional borocarbonitrides nanosheets engineered sulfonated polyether sulfone microspheres as highly efficient and photothermally recyclable adsorbents for hemoperfusion, RY Weng and LZ Zhang and YH Cao and ZH Wang and CC Zhao and JM Wang and CS Zhao, CHEMICAL ENGINEERING JOURNAL, 463, 142365 (2023). (DOI: 10.1016/j.cej.2023.142365) (abstract)

United atom and coarse grained models for crosslinked polydimethylsiloxane with applications to the rheology of silicone fluids, A Khot and RK Lindsey and JP Lewicki and A Maiti and N Goldman and MP Kroonblawd, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 9669-9684 (2023). (DOI: 10.1039/d2cp04920a) (abstract)

Do Machine-Learning Atomic Descriptors and Order Parameters Tell the Same The Case of Liquid Water, ED Donkor and A Laio and A Hassanali, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 4596-4605 (2023). (DOI: 10.1021/acs.jctc.2c01205) (abstract)

Kinetics and Mechanisms of Pressure-Induced Ice Amorphization and Polyamorphic Transitions in a Machine-Learned Coarse-Grained Water Model, D Dhabal and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 2847-2862 (2023). (DOI: 10.1021/acs.jpcb.3c00434) (abstract)

Charge Transport in Water-NaCl Electrolytes with Molecular Dynamics Simulations, O Gullbrekken and IT Roe and SM Selbach and SK Schnell, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 2729-2738 (2023). (DOI: 10.1021/acs.jpcb.2c08047) (abstract)

Irradiation-accelerated corrosion/oxidation of the Cr coating prepared by arc-ion plating, J Wang and WJ Gong and H Chen and RQ Zhang and ZDD Ma and Y Zou and Y Feng and CY Zhan and JJ Yang, NUCLEAR ENGINEERING AND DESIGN, 406, 112252 (2023). (DOI: 10.1016/j.nucengdes.2023.112252) (abstract)

Diffraction and transmission antiresonances of lattice waves in sparse two-dimensional arrays of defect atoms, YA Kosevich and AN Darinskii and IA Strelnikov, JOURNAL OF SOUND AND VIBRATION, 553, 117663 (2023). (DOI: 10.1016/j.jsv.2023.117663) (abstract)

Molecular dynamics study of grain boundary and radiation effects on tritium population and diffusion in zirconium, ME Foster and X Zhou, JOURNAL OF NUCLEAR MATERIALS, 578, 154376 (2023). (DOI: 10.1016/j.jnucmat.2023.154376) (abstract)

Chemical inhomogeneity inhibits grain boundary fracture: A comparative study in CrCoNi medium entropy alloy, FH Cao and Y Chen and HY Wang and LH Dai, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 153, 228-241 (2023). (DOI: 10.1016/j.jmst.2023.02.002) (abstract)

Surface modification strategy for controlling wettability and ionic diffusion behaviors of calcium silicate hydrate, G Li and A Akbar and LW Zhang and F Rosei and KM Liew, APPLIED SURFACE SCIENCE, 622, 156993 (2023). (DOI: 10.1016/j.apsusc.2023.156993) (abstract)

Block-movement-based calibration of a discrete element model for fine, cohesive powders, T Kronlachner and S Pirker and T Lichtenegger, POWDER TECHNOLOGY, 421, 118411 (2023). (DOI: 10.1016/j.powtec.2023.118411) (abstract)

Hydrogen distribution between the Earth?s inner and outer core, L Yuan and G Steinle-Neumann, EARTH AND PLANETARY SCIENCE LETTERS, 609, 118084 (2023). (DOI: 10.1016/j.epsl.2023.118084) (abstract)

Quantum-mechanics-based molecular dynamics simulations of the structure and performance of sulfur-enriched Li3PS4 cathodes, SI Morozov and BV Merinov and T Das and SV Zybin and MY Yang and WA Goddard, CELL REPORTS PHYSICAL SCIENCE, 4, 101326 (2023). (DOI: 10.1016/j.xcrp.2023.101326) (abstract)

Molecular dynamic simulations of the liquid structure and fast growth of Y3Al5O12, XJ Zhang and F Liu and KF Chen and GL Zhuang and C Peng and DF Xue, CRYSTENGCOMM, 25, 2410-2417 (2023). (DOI: 10.1039/d3ce00102d) (abstract)

Dissolution of Forsterite Surface in Brine at CO2 Geo-storage Conditions: Insights from Molecular Dynamic Simulations, YM Yin and WH Zheng and SC Lin and LL Zhao, LANGMUIR, 39, 4304-4316 (2023). (DOI: 10.1021/acs.langmuir.2c03309) (abstract)

Size-Polydisperse Model Ionic Liquid in Bulk, SS Urikhinbam and LS Shagolsem, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 2739-2748 (2023). (DOI: 10.1021/acs.jpcb.2c08315) (abstract)

Frequency and field-dependent response of confined electrolytes from Brownian dynamics simulations, THN Minh and G Stoltz and B Rotenberg, JOURNAL OF CHEMICAL PHYSICS, 158, 104103 (2023). (DOI: 10.1063/5.0139258) (abstract)

Classical density functional theory for interfacial properties of hydrogen, helium, deuterium, neon, and their mixtures, M Hammer and G Bauer and R Stierle and J Gross and O Wilhelmsen, JOURNAL OF CHEMICAL PHYSICS, 158, 104107 (2023). (DOI: 10.1063/5.0137226) (abstract)

Study on surface thermal oxidation of silicon carbide irradiated by pulsed laser using reactive molecular dynamics, HJ An and JS Wang and FZ Fang, JOURNAL OF CHEMICAL PHYSICS, 158, 104702 (2023). (DOI: 10.1063/5.0137778) (abstract)

Molybdenum disulfide under extreme conditions: An ab initio study on its melting, F Saiz, JOURNAL OF APPLIED PHYSICS, 133, 105102 (2023). (DOI: 10.1063/5.0139013) (abstract)

Effect of interfacial stability on microstructure and properties of carbon fiber reinforced aluminum matrix composites, HL Si and QW Zhou and S Zhou and J Zhang and WJ Liu and GH Gao and ZM Wang and PQ Hou and YD Qu and GL Li, SURFACES AND INTERFACES, 38, 102816 (2023). (DOI: 10.1016/j.surfin.2023.102816) (abstract)

Effect of the fractal dimension of nanoparticle aggregates on enhanced thermal transport in nanofluids - a molecular dynamics study, AK Madhu and UB Jayadeep and CB Sobhan, MOLECULAR SIMULATION, 49, 690-700 (2023). (DOI: 10.1080/08927022.2023.2186144) (abstract)

Preferential decomposition of the major anion in a dual-salt electrolyte facilitates the formation of organic-inorganic composite solid electrolyte interphase, F Qi and PP Yu and QW Zhou and Y Liu and QT Sun and BY Ma and XG Ren and T Cheng, JOURNAL OF CHEMICAL PHYSICS, 158, 104704 (2023). (DOI: 10.1063/5.0130686) (abstract)

Active Brownian particles in random and porous environments, F Moore and J Russo and TB Liverpool and CP Royall, JOURNAL OF CHEMICAL PHYSICS, 158, 104907 (2023). (DOI: 10.1063/5.0131340) (abstract)

Ultrathin Mo2S3 Nanowire Network for High- Sensitivity Breathable Piezoresistive Electronic Skins, CD Zhao and YQ Fang and H Chen and SN Zhang and YJ Wan and MS Riaz and Z Zhang and WJ Dong and L Diao and DY Ren and FQ Huang, ACS NANO, 17, 4862-4870 (2023). (DOI: 10.1021/acsnano.2c11564) (abstract)

Frontiers, challenges, and solutions in modeling of swift heavy ion effects in materials, N Medvedev and AE Volkov and R Rymzhanov and F Akhmetov and S Gorbunov and R Voronkov and P Babaev, JOURNAL OF APPLIED PHYSICS, 133, 100701 (2023). (DOI: 10.1063/5.0128774) (abstract)

Machine learning-based prediction for single-cell mechanics, D Nguyen and L Tao and HL Ye and Y Li, MECHANICS OF MATERIALS, 180, 104631 (2023). (DOI: 10.1016/j.mechmat.2023.104631) (abstract)

Performance analysis of thermal cloak with porous silicon structure, J Zhang and HC Zhang and Z Zhao and YY Li and C Zhang, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 143, 106730 (2023). (DOI: 10.1016/j.icheatmasstransfer.2023.106730) (abstract)

AI-aided multiscale modeling of physiologically-significant blood clots, YC Zhu and CN Han and P Zhang and GJ Cong and JR Kozloski and CC Yang and LL Zhang and YF Deng, COMPUTER PHYSICS COMMUNICATIONS, 287, 108718 (2023). (DOI: 10.1016/j.cpc.2023.108718) (abstract)

Influence of HCP/BCC interface orientation on the tribological behavior of Zr/Nb multilayer during nanoscratch: A combined experimental and atomistic study, AT AlMotasem and N Daghbouj and HS Sen and S Mirzaei and M Callisti and T Polcar, ACTA MATERIALIA, 249, 118832 (2023). (DOI: 10.1016/j.actamat.2023.118832) (abstract)

The interplay between solute atoms and vacancy clusters in magnesium alloys, P Yi and TT Sasaki and SE Prameela and TP Weihs and ML Falk, ACTA MATERIALIA, 249, 118805 (2023). (DOI: 10.1016/j.actamat.2023.118805) (abstract)

Revealing the Correlation between the Solvation Structures and the Transport Properties of Water-in-Salt Electrolytes, XY Liu and SC Lee and S Seifert and LL He and C Do and RE Winans and G Kwon and T Li, CHEMISTRY OF MATERIALS, 35, 2088-2094 (2023). (DOI: 10.1021/acs.chemmater.2c03654) (abstract)

Full-scale simulation and experimental verification of the phase- transition temperature of a VO2 nanofilm as smart window materials, YX Ma and XH Yu and ZW Liu and K Meng and JJ Xu and XH Li and HY Hou and ZH Liu, MATERIALS TODAY COMMUNICATIONS, 35, 105758 (2023). (DOI: 10.1016/j.mtcomm.2023.105758) (abstract)

Mechanism on Material Strengthening of Metastable Precipitate and Edge Dislocation in Al-Mg-Si Alloy, SN Kong and QF Liu and Z Zhang, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 260 (2023). (DOI: 10.1002/pssb.202200478) (abstract)

A multi-modal pre-training transformer for universal transfer learning in metal-organic frameworks, YH Kang and H Park and B Smit and J Kim, NATURE MACHINE INTELLIGENCE, 5, 309-318 (2023). (DOI: 10.1038/s42256-023-00628-2) (abstract)

Experimental and Theoretical Study on Thermal Stability of Mixture R1234ze(E)/R32 in Organic Rankine Cycle, JY Liu and Y Liu and C Liu and LY Xin and W Yu, JOURNAL OF THERMAL SCIENCE, 32, 1595-1613 (2023). (DOI: 10.1007/s11630-023-1790-2) (abstract)

New insights into the heat capacity enhancement of nano-SiO2 doped alkali metal chloride molten salt for thermal energy storage: A molecular dynamics study, XM Yang and C Ji and JT Liu and YF Ma and BY Cao, JOURNAL OF ENERGY STORAGE, 63, 107015 (2023). (DOI: 10.1016/j.est.2023.107015) (abstract)

Post-Hydration Crosslinking of Ion Exchange Membranes to Control Water Content, A Barnett and AL Clemens and JS Oakdale and V Molinero and JJ Karnes, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 5613-5621 (2023). (DOI: 10.1021/acs.jpcc.3c00074) (abstract)

Free standing nanoindentation of penta-graphene via molecular dynamics: Mechanics and deformation mechanisms, TW Han and R Li and XY Zhang and F Scarpa, MECHANICS OF MATERIALS, 180, 104628 (2023). (DOI: 10.1016/j.mechmat.2023.104628) (abstract)

Understanding the graphene-polymer interfacial mechanical behavior via coarse-grained modeling, Y Wang and WJ Nie and L Wang and DW Zhang and KM Niu and WJ Xia, COMPUTATIONAL MATERIALS SCIENCE, 222, 112109 (2023). (DOI: 10.1016/j.commatsci.2023.112109) (abstract)

Coarse-grained methods for heterogeneous vesicles with phase-separated domains: Elastic mechanics of shape fluctuations, plate compression, and channel insertion, DA Rower and PJ Atzberger, MATHEMATICS AND COMPUTERS IN SIMULATION, 209, 342-361 (2023). (DOI: 10.1016/j.matcom.2023.02.020) (abstract)

Water clusters in liquid organic matrices of different polarity, P Maczugowska and P Zawadzka and K Halagan and M Pastorczak and J Sadlej and M Kozanecki, JOURNAL OF MOLECULAR LIQUIDS, 378, 121580 (2023). (DOI: 10.1016/j.molliq.2023.121580) (abstract)

Experiment and multiscale molecular simulations on the Cu absorption by biochar-modified asphalt: An insight into removal capability and mechanism of heavy metals from stormwater runoff, YL Yaphary and MJ He and GY Lu and FL Zou and PF Liu and DCW Tsang and Z Leng, CHEMICAL ENGINEERING JOURNAL, 462, 142205 (2023). (DOI: 10.1016/j.cej.2023.142205) (abstract)

TEM-MD characterization of KDP deformation mechanisms under nanoindentation, SY Yang and LC Zhang and ZH Wu and RF Webster and C Kong and SLY Chang, JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 43, 3844-3848 (2023). (DOI: 10.1016/j.jeurceramsoc.2023.02.031) (abstract)

Frictional Weakening of Vibrated Granular Flows, AH Clark and EE Brodsky and J Nasrin and SE Taylor, PHYSICAL REVIEW LETTERS, 130, 118201 (2023). (DOI: 10.1103/PhysRevLett.130.118201) (abstract)

Fluctuations in local shear-fault energy produce unique and dominating strengthening in metastable complex concentrated alloys, W Li and S Lyu and Y Chen and AHW Ngan, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e209188120 (2023). (DOI: 10.1073/pnas.2209188120) (abstract)

Continuum Modeling with Functional Lennard-Jones Parameters for DNA- Graphene Interactions, K Stevens and N Thamwattana and TD Thien, ADVANCED THEORY AND SIMULATIONS, 6 (2023). (DOI: 10.1002/adts.202200896) (abstract)

Implementation of probe rheology simulation technique in atomistically detailed molecular dynamics simulations, P Nourian and AJ Peters, JOURNAL OF COMPUTATIONAL CHEMISTRY, 44, 1484-1492 (2023). (DOI: 10.1002/jcc.27099) (abstract)

Assessing the unsaturated transport and adsorption properties of ions in nanopores of realistic hydrated-calcium-silicate gel using molecular dynamics simulations, Q Yu and YX Lin and T Guo and RJ Wen and C Wang and YM Tu and G Sas and L Elfgren, COMPUTATIONAL MATERIALS SCIENCE, 222, 112121 (2023). (DOI: 10.1016/j.commatsci.2023.112121) (abstract)

Insight into the decay mechanism of non-ultra-thin silicon film anode for lithium-ion batteries, L Chai and XY Wang and B Su and XG Li and WD Xue, ELECTROCHIMICA ACTA, 448, 142112 (2023). (DOI: 10.1016/j.electacta.2023.142112) (abstract)

Role of Al in Cu-Zr-Al thin film metallic glasses: Molecular dynamics and experimental study, J Houska and P Zeman, COMPUTATIONAL MATERIALS SCIENCE, 222, 112104 (2023). (DOI: 10.1016/j.commatsci.2023.112104) (abstract)

Upcycling of Waste Plastic into Hybrid Carbon Nanomaterials, KM Wyss and JT Li and PA Advincula and KV Bets and WY Chen and L Eddy and KJ Silva and JL Beckham and JH Chen and W Meng and B Deng and S Nagarajaiah and BI Yakobson and JM Tour, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202209621) (abstract)

Computational Investigation on Water and Ion Transport in MoS2 Nanoporous Membranes: Implications for Water Desalination, RF Dillenburg and JPK Abal and MC Barbosa, ACS APPLIED NANO MATERIALS, 6, 4465-4476 (2023). (DOI: 10.1021/acsanm.2c05554) (abstract)

Bridging necking and shear-banding mediated tensile failure in glasses, D Richard and ET Lund and J Schroers and E Bouchbinder, PHYSICAL REVIEW MATERIALS, 7, L032601 (2023). (DOI: 10.1103/PhysRevMaterials.7.L032601) (abstract)

How droplets pin on solid surfaces, JM Zhang and W Ding and U Hampel, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 640, 940-948 (2023). (DOI: 10.1016/j.jcis.2023.03.031) (abstract)

A comprehensive atomistic investigation on the cascade induced helium bubble motion in bcc iron for neutron irradiated RAFM steels, LL Li and L Peng and JY Shi and YS Hu and YJ Sun and CW Hu, JOURNAL OF NUCLEAR MATERIALS, 578, 154373 (2023). (DOI: 10.1016/j.jnucmat.2023.154373) (abstract)

Thermal cloaking phenomenon in the convex structure silicon film, J Zhang and HC Zhang and Q Wang and WB Sun, SOLID STATE COMMUNICATIONS, 364, 115131 (2023). (DOI: 10.1016/j.ssc.2023.115131) (abstract)

Modeling microstructural mechanical behavior of expansive soil at various water contents and dry densities by molecular dynamics simulation, JP Du and AN Zhou and XS Lin and D Robert and F Giustozzi and J Kodikara, COMPUTERS AND GEOTECHNICS, 158, 105371 (2023). (DOI: 10.1016/j.compgeo.2023.105371) (abstract)

Insights on the dissolution of water in an albite melt at high pressures and temperatures from a direct structural analysis, RA Mayanovic and AJ Anderson and D Romine and CJ Benmore, SCIENTIFIC REPORTS, 13, 4012 (2023). (DOI: 10.1038/s41598-023-31043-7) (abstract)

Desorption of a Flexible Polymer with Activity from a Homogeneous Attractive Surface, GQ Feng and WD Tian, MACROMOLECULES, 56, 2542-2550 (2023). (DOI: 10.1021/acs.macromol.2c01907) (abstract)

Atomistic simulation of {0001}(1210) crack propagation with Nb precipitates in a-Zr, H Ji and J Yin and G Wei and WS Lai and BX Liu and JB Liu, RARE METALS, 42, 1663-1669 (2023). (DOI: 10.1007/s12598-023-02285-1) (abstract)

Impact of ethylene glycol on ions influencing corrosion in pores between iron oxide and calcium carbonate, R Olsen and B Kvamme, MOLECULAR SIMULATION, 49, 664-677 (2023). (DOI: 10.1080/08927022.2023.2184298) (abstract)

Studying Crack Generation Mechanism in Single-Crystal Sapphire During Ultra-precision Machining by MD Simulation-Based Slip/Fracture Activation Model, SB Kwon and A Nagaraj and DL Xi and YY Du and DN Kim and WK Kim and SK Min, INTERNATIONAL JOURNAL OF PRECISION ENGINEERING AND MANUFACTURING, 24, 715-727 (2023). (DOI: 10.1007/s12541-023-00776-w) (abstract)

Disassembly of Amphiphilic AB Block Copolymer Vesicles in Selective Solvents: A Molecular Dynamics Simulation Study, X Feng and N Yan and J Jin and W Jiang, MACROMOLECULES, 56, 2560-2567 (2023). (DOI: 10.1021/acs.macromol.2c02352) (abstract)

Microstructure and deformation mechanism of dual-phase Al0.5CoCrNiFe high-entropy alloy, YG Tong and N Tian and HF Huang and ZB Zhang and XB Liang and XX Ji and JZ Fang and YL Hu, RARE METALS, 42, 2020-2027 (2023). (DOI: 10.1007/s12598-022-02205-9) (abstract)

Fracture resistance of graphene origami under nanoindentation, Y Wang and YH Zhang and R Gover and J Yang and YY Zhang, CARBON, 207, 67-76 (2023). (DOI: 10.1016/j.carbon.2023.02.064) (abstract)

Strain-induced dark exciton generation in rippled monolayer MoS2, SY Lee and WS Yun and JD Lee, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 9894-9900 (2023). (DOI: 10.1039/d2cp05879k) (abstract)

Controlling self-assembling co-polymer coatings of hydrophilic polysaccharide substrates via co-polymer block length ratio, A Scacchi and K Hasheminejad and SJ Nikkhah and M Sammalkorpi, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 640, 809-819 (2023). (DOI: 10.1016/j.jcis.2023.02.117) (abstract)

Insights from an OKMC simulation of dose rate effects on the irradiated microstructure of RPV model alloys, JY Li and CH Zhang and I Martin- Bragado and YT Yang and TS Wang, NUCLEAR ENGINEERING AND TECHNOLOGY, 55, 958-967 (2023). (DOI: 10.1016/j.net.2022.11.018) (abstract)

Profiling the off-center atomic displacements in CuCl at finite temperatures with a deep-learning potential, ZH Wang and XY Chen and Z Zhang and X Zhang and SH Wei, PHYSICAL REVIEW MATERIALS, 7, 034601 (2023). (DOI: 10.1103/PhysRevMaterials.7.034601) (abstract)

The effect of glass structure and local rare earth site symmetry on the optical properties of rare earth doped alkaline earth aluminosilicate glasses, A Herrmann and AA Assadi and R Lachheb and M Zekri and A Erlebach and K Damak and R Maalej and M Sierka and C Rüssel, ACTA MATERIALIA, 249, 118811 (2023). (DOI: 10.1016/j.actamat.2023.118811) (abstract)

Kelvin-Helmholtz instability in a compressible dust fluid flow, K Kumar and P Bandyopadhyay and S Singh and VS Dharodi and A Sen, SCIENTIFIC REPORTS, 13, 3979 (2023). (DOI: 10.1038/s41598-023-30992-3) (abstract)

Microscopic insights on the effects of flue gas components on CH4-CO2 replacement in natural gas hydrate, YL Zhang and M Cui and GM Xin and DX Li, GAS SCIENCE AND ENGINEERING, 112, 204947 (2023). (DOI: 10.1016/j.jgsce.2023.204947) (abstract)

The MD simulation of friction heat dissipation and generation in high- speed dry sliding system, K Chen and Y Song and PF Ding and ZW Ke and ZX Zhao, ENERGY REPORTS, 9, 101-112 (2023). (DOI: 10.1016/j.egyr.2023.02.066) (abstract)

Molecular dynamics study on the thermodynamic stability and structural evolution of crown-jewel structured PdCu nanoalloys, Q Liu and YJ Zhang and P Qian, RSC ADVANCES, 13, 7963-7971 (2023). (DOI: 10.1039/d2ra08024a) (abstract)

Molecular dynamics study of the finite-size effect in 2D nanoribbon silicene, NT Long and TQ Tuan and DA Thuy and QD Ho and HA Huy, MOLECULAR SIMULATION, 49, 655-663 (2023). (DOI: 10.1080/08927022.2023.2184182) (abstract)

Quantum Informed Machine-Learning Potentials for Molecular Dynamics Simulations of CO2's Chemisorption and Diffusion in Mg-MOF-74, BW Zheng and FL Oliveira and RNB Ferreira and M Steiner and H Hamann and GX Gu and BQ Luan, ACS NANO, 17, 5579-5587 (2023). (DOI: 10.1021/acsnano.2c11102) (abstract)

Strain-Driven Faceting of Graphene-Catalyst Interfaces, M Surana and G Ananthakrishnan and MM Poss and JJ Yaacoub and KH Zhang and T Ahmed and NC Admal and P Pochet and HT Johnson and S Tawfick, NANO LETTERS, 23, 1659-1665 (2023). (DOI: 10.1021/acs.nanolett.2c03911) (abstract)

Integrating Machine Learning in the Coarse-Grained Molecular Simulation of Polymers, E Ricci and N Vergadou, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 2302-2322 (2023). (DOI: 10.1021/acs.jpcb.2c06354) (abstract)

Structural mechanisms of enhanced mechanical properties in amorphous- nanocrystalline ZrCu alloys under irradiation, ZY Gan and PW Wang and MF Li and YH Zhou and B Malomo and L Yang, JOURNAL OF MATERIALS SCIENCE, 58, 5061-5071 (2023). (DOI: 10.1007/s10853-023-08340-7) (abstract)

Reactive force-field MD simulation on the pyrolysis process of phenolic with various cross-linked and branched structures, YS Yan and JB Xu and SL Liu and M Wang and C Yang, CHEMICAL ENGINEERING SCIENCE, 272, 118606 (2023). (DOI: 10.1016/j.ces.2023.118606) (abstract)

Anisotropic cutting mechanisms on the surface quality in ultra- precision machining of R-plane sapphire, YH Wang and ZQ Liang and WX Zhao and XB Wang and H Wang, APPLIED SURFACE SCIENCE, 622, 156868 (2023). (DOI: 10.1016/j.apsusc.2023.156868) (abstract)

Dynamic microstructure evolution of charged kaolinites with counterions during hydration-A large-scale molecular dynamics study, HM Sun and X Kang, COMPUTERS AND GEOTECHNICS, 158, 105334 (2023). (DOI: 10.1016/j.compgeo.2023.105334) (abstract)

Linear complexions directly modify dislocation motion in face-centered cubic alloys, D Singh and V Turlo and DS Gianola and TJ Rupert, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 870, 144875 (2023). (DOI: 10.1016/j.msea.2023.144875) (abstract)

Atomistic simulations of martensitic transformation processes for metastable FeMnCoCr high-entropy alloy, P Wang and YC Lin and Y Cao and HR Zhao and QQ Li and HT Wang, SCIENCE CHINA-TECHNOLOGICAL SCIENCES, 66, 998-1006 (2023). (DOI: 10.1007/s11431-022-2146-9) (abstract)

Modeling Catalyzed Reactions on Metal-Doped Amorphous Silicates: The Case of Niobium-Catalyzed Ethylene Epoxidation, KH Zhang and M Caricato, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 4984-4997 (2023). (DOI: 10.1021/acs.jpcc.3c00213) (abstract)

Atomistic study on reaction kinetics and reactivity of Ni/Al clad particles composites under shock loading, YF Xie and JL Shao and R Liu and PW Chen, JOURNAL OF CHEMICAL PHYSICS, 158, 094706 (2023). (DOI: 10.1063/5.0133766) (abstract)

Effect of oxidation on mechanical properties of copper nanowire: A ReaxFF (reactive force field) molecular dynamics study, G Aral and MM Islam, JOURNAL OF APPLIED PHYSICS, 133, 095302 (2023). (DOI: 10.1063/5.0137394) (abstract)

A New Spinel Chloride Solid Electrolyte with High Ionic Conductivity and Stability for Na-Ion Batteries, JH Liu and S Wang and Y Kawazoe and Q Sun, ACS MATERIALS LETTERS, 5, 1009-1017 (2023). (DOI: 10.1021/acsmaterialslett.3c00119) (abstract)

A variational approach to assess reaction coordinates for two-step crystallization, AR Finney and M Salvalaglio, JOURNAL OF CHEMICAL PHYSICS, 158, 094503 (2023). (DOI: 10.1063/5.0139842) (abstract)

Confined ionic liquids films under shear: The importance of the chemical nature of the solid surface, K Bernardino and MCC Ribeiro, JOURNAL OF CHEMICAL PHYSICS, 158, 094712 (2023). (DOI: 10.1063/5.0141388) (abstract)

Effects of interfacial molecular mobility on thermal boundary conductance at solid-liquid interface, A Anandakrishnan and B Ramos- Alvarado and SK Kannam and SP Sathian, JOURNAL OF CHEMICAL PHYSICS, 158, 094710 (2023). (DOI: 10.1063/5.0131536) (abstract)

Development of Deep Potentials of Molten MgCl2-NaCl and MgCl2-KCl Salts Driven by Machine Learning, TR Xu and XJ Li and Y Wang and ZF Tang, ACS APPLIED MATERIALS & INTERFACES, 15, 14184-14195 (2023). (DOI: 10.1021/acsami.2c19272) (abstract)

Effects of surface defects on mechanical properties and fracture mechanism of gallium selenide/graphene heterostructure, TBT Tran and TH Fang and DQ Doan, MECHANICS OF MATERIALS, 180, 104610 (2023). (DOI: 10.1016/j.mechmat.2023.104610) (abstract)

A novel strengthening mechanism in crystalline/amorphous dual-phase Mg alloys: A molecular dynamics study, L Han and HY Song and M An and T Shen and Y Li, JOURNAL OF NON-CRYSTALLINE SOLIDS, 608, 122241 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122241) (abstract)

Stress-dependent nanowear of nickel-based single crystal superalloy: Transition from hillock to groove, YQ Liu and Y Wang and YM Peng and W Shi and X Chen and X Wei and LM Qian and L Chen, TRIBOLOGY INTERNATIONAL, 183, 108395 (2023). (DOI: 10.1016/j.triboint.2023.108395) (abstract)

A chemo-mechanical coupling model of oxidation and interlayer cracking of copper nanowires, YL Gong and X Yan and JC Wen and QH Meng and A Li and XH Shi, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 174, 105259 (2023). (DOI: 10.1016/j.jmps.2023.105259) (abstract)

Anharmonic phonon behavior via irreducible derivatives: Self-consistent perturbation theory and molecular dynamics, E Xiao and CA Marianetti, PHYSICAL REVIEW B, 107, 094303 (2023). (DOI: 10.1103/PhysRevB.107.094303) (abstract)

Predictive modelling for enhanced scratching of brittle ceramics with magneto-plasticity, YF Guo and JM Zhan and YJ Lee and WF Lu and H Wang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 249, 108272 (2023). (DOI: 10.1016/j.ijmecsci.2023.108272) (abstract)

Impact of interfacial compositional diffusion on interfacial phonon scattering and transmission in GaN/AlN heterostructure, XY Liu and QJ Wang and RZ Wang and S Wang and XJ Liu, JOURNAL OF APPLIED PHYSICS, 133, 095101 (2023). (DOI: 10.1063/5.0134903) (abstract)

Influence of matrix recrystallization and nanofiller porosity on the interfacial properties of holey graphene-aluminium nanocomposites, C Guarda and B Faria and N Silvestre and JNC Lopes, COMPOSITE STRUCTURES, 312, 116856 (2023). (DOI: 10.1016/j.compstruct.2023.116856) (abstract)

The anomalous annealing hardening behaviors in commercial pure Tantalum foil, S Wang and M Kang and X Han and C Chen and Z Zhang and Z Zhong and L Luo, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 870, 144878 (2023). (DOI: 10.1016/j.msea.2023.144878) (abstract)

Atomistic origin of shear induced quasi-plastic deformation in boron carbide, YD Shen and KM Reddy and J Li and MW Chen and Q An, ACTA MATERIALIA, 249, 118828 (2023). (DOI: 10.1016/j.actamat.2023.118828) (abstract)

Ionic fluctuations in finite volumes: fractional noise and hyperuniformity, THN Minh and B Rotenberg and S Marbach, FARADAY DISCUSSIONS, 246, 225-250 (2023). (DOI: 10.1039/d3fd00031a) (abstract)

Dynamical behaviors of nanodroplets impinging on solid surfaces in the presence of electric fields, L Pan and YH Chen and Z Li and XQ Xie, NANOSCALE, 15, 6215-6224 (2023). (DOI: 10.1039/d2nr06486c) (abstract)

The Biological Qubit: Calcium Phosphate Dimers, Not Trimers, S Agarwal and DR Kattnig and CD Aiello and AS Banerjee, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 2518-2525 (2023). (DOI: 10.1021/acs.jpclett.2c03945) (abstract)

Uncertainty-aware molecular dynamics from Bayesian active learning for phase transformations and thermal transport in SiC, Y Xie and J Vandermause and S Ramakers and NH Protik and A Johansson and B Kozinsky, NPJ COMPUTATIONAL MATERIALS, 9, 36 (2023). (DOI: 10.1038/s41524-023-00988-8) (abstract)

Isolating Chemical Reaction Mechanism as a Variable with Reactive Coarse-Grained Molecular Dynamics: Step-Growth versus Chain- Growth Polymerization, JJ Karnes and TH Weisgraber and CC Cook and DN Wang and JC Crowhurst and CA Fox and BS Harris and JS Oakdale and R Faller and M Shusteff, MACROMOLECULES, 56, 2225-2233 (2023). (DOI: 10.1021/acs.macromol.2c02069) (abstract)

C-B-A Test of DNA Force Fields, IA Strelnikov and NA Kovaleva and AP Klinov and EA Zubova, ACS OMEGA, 8, 10253-10265 (2023). (DOI: 10.1021/acsomega.2c07781) (abstract)

ReaxFF molecular dynamics simulation of the thermal decomposition reaction of bio-based polyester materials, XY Li and Y Han and JJ Qu and QH Chen and Y Wei and GY Hou and J Liu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 9445-9453 (2023). (DOI: 10.1039/d2cp04799c) (abstract)

A heterogeneous processing-in-memory approach to accelerate quantum chemistry simulation, ZS Liu and Z Xie and WQ Dong and MT Yuan and HH You and D Li, PARALLEL COMPUTING, 116, 103017 (2023). (DOI: 10.1016/j.parco.2023.103017) (abstract)

Atomistic study of internal stress effect on scratching behavior in titanium single crystal, AS Xu and Q Zu and S Wu and B Yang and LB Zhao and N Hu, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 23, 5230-5238 (2023). (DOI: 10.1016/j.jmrt.2023.02.127) (abstract)

Investigation of the mechanical stability of polyethylene glycol hydrogel reinforced with cellulose nanofibrils for wound healing: Molecular dynamics simulation, A Koochaki and M Shahgholi and SM Sajadi and E Babadi and M Inc, ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS, 151, 1-7 (2023). (DOI: 10.1016/j.enganabound.2023.02.055) (abstract)

Density anomaly in water-alcohol mixtures: Minimum model for structure makers and breakers, MA Habitzreuter and MC Barbosa, PHYSICAL REVIEW E, 107, 034601 (2023). (DOI: 10.1103/PhysRevE.107.034601) (abstract)

Truncated atomic plane wave method for subband structure calculations of moir? systems, WQ Miao and C Li and X Han and D Pan and X Dai, PHYSICAL REVIEW B, 107, 125112 (2023). (DOI: 10.1103/PhysRevB.107.125112) (abstract)

The characterization of plastic behavior and mechanical properties in the gradient nanostructured copper, WA Siswanto and RM Romero-Parra and R Sivaraman and AT Jalil and MA Gatea and MS Alhassan and ZH Mahmoud, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART L-JOURNAL OF MATERIALS-DESIGN AND APPLICATIONS, 237, 1910-1920 (2023). (DOI: 10.1177/14644207231161752) (abstract)

Investigation of nanoparticles shape that influence the thermal conductivity and viscosity in argon-based nanofluids: A molecular dynamics simulation, RH Zhang and XH Zhang and S Qing and ZM Luo and YQ Liu, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 207, 124031 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124031) (abstract)

Molecular dynamics simulations of Carbyne/Carbon nanotube gigahertz oscillators, RC Liu and YS Zhao and C Sui and YA Sang and WZ Hao and JX Li and JY Wu and XD He and C Wang, COMPUTATIONAL MATERIALS SCIENCE, 222, 112105 (2023). (DOI: 10.1016/j.commatsci.2023.112105) (abstract)

Effects of cooling rate on the glass formation process and the microstructural evolution of Silver mono-component metallic glass, T El Hafi and O Bajjou and H Jabraoui and J Louafi and M Mazroui and Y Lachtioui, CHEMICAL PHYSICS, 569, 111873 (2023). (DOI: 10.1016/j.chemphys.2023.111873) (abstract)

Atomistic insights into the H2 adsorption and desorption behavior of novel Li-functionalized polycrystalline CNTs, S Mishra and N Luhadiya and SI Kundalwal, CARBON, 207, 23-35 (2023). (DOI: 10.1016/j.carbon.2023.03.002) (abstract)

Concentration dependence of yield stress of bentonite suspension and corresponding particle interactions, RS Deng and B Chen and CF Liu, COMPUTERS AND GEOTECHNICS, 157, 105358 (2023). (DOI: 10.1016/j.compgeo.2023.105358) (abstract)

Molecular insights into the electric double-layer structure at a polymer electrolyte-electrode interface, AS Asha and JN Iroegbu and BRB Visayas and M Mayes and CW Shen, ELECTROCHIMICA ACTA, 446, 142131 (2023). (DOI: 10.1016/j.electacta.2023.142131) (abstract)

Soil amended with Algal Biochar Reduces Mobility of deicing salt contaminants in the environment: An atomistic insight, F Pahlavan and H Ghasemi and H Yazdani and EH Fini, CHEMOSPHERE, 323, 138172 (2023). (DOI: 10.1016/j.chemosphere.2023.138172) (abstract)

Superfast Mass Transport of Na/K Via Mesochannels for Dendrite-Free Metal Batteries, WB Ye and X Li and BW Zhang and WC Liu and Y Cheng and XH Fan and HH Zhang and YP Liu and QF Dong and MS Wang, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202210447) (abstract)

Analyte-Driven Clustering of Bio-Conjugated Magnetic Nanoparticles, T Potisk and J Sablic and D Svensek and E Sanz-de Diego and FJ Teran and M Praprotnik, ADVANCED THEORY AND SIMULATIONS, 6 (2023). (DOI: 10.1002/adts.202200796) (abstract)

Composition-dependent fracture energy in metallic glasses, H Li and JC Zhang and PS Branicio and ZD Sha, PHYSICAL REVIEW MATERIALS, 7, 035602 (2023). (DOI: 10.1103/PhysRevMaterials.7.035602) (abstract)

Interactions of Oil Shale and Hydrogen-Rich Wastes during Co-pyrolysis: Co-pyrolysis of Oil Shale and Waste Tire, M Mu and XX Han and S Wang and XM Jiang, ENERGY & FUELS, 37, 4222-4232 (2023). (DOI: 10.1021/acs.energyfuels.2c02954) (abstract)

Self-assembly of amphiphilic polyelectrolytes in trivalent salt solution, LY Liu and FJ Wang and XY Liu and LD Guo and XJ Gao and HG Tan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 10042-10053 (2023). (DOI: 10.1039/d3cp00053b) (abstract)

Effect of functionalization and defects on thermal conductivity of graphene sheets modified asphalt nanocomposites, FH Nie and CL Chow and D Lau, APPLIED SURFACE SCIENCE, 621, 156804 (2023). (DOI: 10.1016/j.apsusc.2023.156804) (abstract)

Effect of irradiation damage on the tensile deformation of a-zirconium systems: A molecular dynamics study, E Torres and C Maxwell, COMPUTATIONAL MATERIALS SCIENCE, 222, 112088 (2023). (DOI: 10.1016/j.commatsci.2023.112088) (abstract)

Machine learning insight into h-BN growth on Pt(111) from atomic states, K Yeo and S Jeong, APPLIED SURFACE SCIENCE, 621, 156893 (2023). (DOI: 10.1016/j.apsusc.2023.156893) (abstract)

Quantifying the Molecular Polarization Response of Liquid Water Interfaces at Heterogeneously Charged Surfaces, S Shin and AP Willard, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 1843-1852 (2023). (DOI: 10.1021/acs.jctc.2c01256) (abstract)

Thermo-physical characteristics of 3C-SiC structure subjected to microwave exposure: A molecular dynamics study, TL Dora and A Owhal and T Roy and SU Belgamwar and S Goel and HY Nezhad and RR Mishra, MATERIALS TODAY COMMUNICATIONS, 35, 105693 (2023). (DOI: 10.1016/j.mtcomm.2023.105693) (abstract)

Super Strengthening Nano-Polycrystalline Diamond through Grain Boundary Thinning, MG Yao and FR Shen and DZ Guo and H Zhang and CG Zhai and YC Shang and JJ Dong and YL Zhao and ZD Liu and ZP Li and HX Li and HD Li and Q An and BB Liu, ADVANCED FUNCTIONAL MATERIALS, 33 (2023). (DOI: 10.1002/adfm.202214696) (abstract)

Microscopic Mechanism of Tunable Thermal Conductivity in Carbon Nanotube-Geopolymer Nanocomposites, WK Liu and L Qin and CY Zhao and SH Ju, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 2267-2276 (2023). (DOI: 10.1021/acs.jpcb.2c08962) (abstract)

Suppressing the Surface Amorphization of Ba0.5Sr0.5Co0.8Fe0.2O3- δ Perovskite toward Oxygen Catalytic Reactions by Introducing the Compressive Stress, FY Liu and NX Wu and R Guo and H Miao and F Wang and C Yang and JL Yuan, INORGANIC CHEMISTRY, 62, 4373-4384 (2023). (DOI: 10.1021/acs.inorgchem.3c00158) (abstract)

Proper orthogonal descriptors for efficient and accurate interatomic potentials, NC Nguyen and A Rohskopf, JOURNAL OF COMPUTATIONAL PHYSICS, 480, 112030 (2023). (DOI: 10.1016/j.jcp.2023.112030) (abstract)

Modelling shear thinning of Imidazolium-based ionic liquids, T Yamada and PA Bonnaud and S Tejima and JI Fujita, CHEMICAL PHYSICS LETTERS, 816, 140387 (2023). (DOI: 10.1016/j.cplett.2023.140387) (abstract)

Interfacial nanobubbles' growth at the initial stage of electrocatalytic hydrogen evolution, JW Yu and KD Hu and ZY Zhang and L Luo and YW Liu and DJ Zhou and FM Wang and Y Kuang and HJ Xu and H Li and HH Duan and XM Sun, ENERGY & ENVIRONMENTAL SCIENCE, 16, 2068-2079 (2023). (DOI: 10.1039/d2ee04143j) (abstract)

A Molecular Dynamics Study on the Local Structure of Al90Sm10 Marginal Metallic Glass and Liquid, D Saritürk and YE Kalay, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 54, 2320-2328 (2023). (DOI: 10.1007/s11661-023-07015-x) (abstract)

Atomistic simulations of temperature-induced switchable morphology in graphene nanodrum, Y Chen and ZR Guo and TC Chang, COMPUTATIONAL MATERIALS SCIENCE, 222, 112102 (2023). (DOI: 10.1016/j.commatsci.2023.112102) (abstract)

Atomic-scale analysis of deformation behavior of face-centered cubic nanocrystalline high-entropy alloys with different grain sizes at high strain rates, J Jiang and WF Sun and N Luo and PW Chen, MATERIALS CHEMISTRY AND PHYSICS, 300, 127556 (2023). (DOI: 10.1016/j.matchemphys.2023.127556) (abstract)

Crystal orientation-dependent tensile mechanical behavior and deformation mechanisms of zinc-blende ZnSe nanowires, ASMJ Islam and MS Hasan and MS Islam and AG Bhuiyan and C Stampfl and JW Park, SCIENTIFIC REPORTS, 13, 3532 (2023). (DOI: 10.1038/s41598-023-30601-3) (abstract)

MgO/Molten salt interfacial thermal transport and its consequences on thermophysical property enhancement: A molecular dynamics study, F Liang and XL Wei and WL Wang and J Ding and SL Liu, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 207, 124022 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124022) (abstract)

Isotope doping-induced crossover shift in the thermal conductivity of thin silicon nanowires, ZY Zhou and K Xu and ZX Song and Z Wang and YW Lin and Q Shi and YC Hao and YQ Fu and ZS Zhang and JY Wu, JOURNAL OF PHYSICS-CONDENSED MATTER, 35, 085702 (2023). (DOI: 10.1088/1361-648X/acab4a) (abstract)

Bulk moduli of two-dimensional Yukawa solids and liquids obtained from periodic compressions, SY Lu and D Huang and A Shahzad and Y Feng, PLASMA SCIENCE & TECHNOLOGY, 25, 035002 (2023). (DOI: 10.1088/2058-6272/ac94ba) (abstract)

Molecular Dynamics Simulation on Effect of Temperature and Pressure on Viscoelasticity of Polyurethane Elastomers, W Cheng and BH Wang and WF Wang and B Wang and XY Zhao and YY Gao, ACTA POLYMERICA SINICA, 54, 398-408 (2023). (DOI: 10.11777/j.issn1000-3304.2022.22257) (abstract)

Molecular dynamics study on the slippage of liquid lithium flow in tungsten nanochannels, S Liu and X Yu, NUCLEAR FUSION, 63, 036007 (2023). (DOI: 10.1088/1741-4326/acb27c) (abstract)

Nano and Sub-nano Scale Friction Behavior in Rotary Processing of 6H-SiC with Different Off-Axis Angles, BB Meng and C Li, TRIBOLOGY LETTERS, 71, 21 (2023). (DOI: 10.1007/s11249-023-01692-w) (abstract)

Revealing Mechanisms of Aging and Moisture on Thermodynamic Properties and Failure Patterns of Asphalt-Aggregate Interface from the Molecular Scale, M Zhai and JL Li and RR Wang and JC Yue and XF Wang, JOURNAL OF MATERIALS IN CIVIL ENGINEERING, 35, 04022486 (2023). (DOI: 10.1061/(ASCE)MT.1943-5533.0004656) (abstract)

Simulation of bulk and grain boundary diffusion phenomena in a high entropy CoCrFeMnNi alloy by molecular dynamics, F Junhong and Z Weiqiang, PHYSICA SCRIPTA, 98, 035006 (2023). (DOI: 10.1088/1402-4896/acb17e) (abstract)

Nano-deterioration of steel passivation film: chloride attack in material defects, MH Wang and SR Wu and P Wang and BQ Dong and ML Ma and Z Wang and J Zhong and HS Li and DS Hou, MATERIALS AND STRUCTURES, 56, 35 (2023). (DOI: 10.1617/s11527-023-02121-z) (abstract)

HPC Hardware Design Reliability Benchmarking With HDFIT, P Omland and A Netti and Y Peng and A Baldovin and M Paulitsch and G Espinosa and J Parra and G Hinz and A Knoll, IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS, 34, 995-1006 (2023). (DOI: 10.1109/TPDS.2023.3237777) (abstract)

The influence of particle size distribution on the stress distribution in granular materials, DY Liu and C O'Sullivan and JAH Carraro, GEOTECHNIQUE, 73, 250-264 (2023). (DOI: 10.1680/jgeot.21.00127) (abstract)

Impact of Ionic Correlations on Selective Salt Transport in Ligand- Functionalized Polymer Membranes, HS Sachar and N Marioni and ES Zofchak and V Ganesan, MACROMOLECULES, 56, 2194-2208 (2023). (DOI: 10.1021/acs.macromol.2c02380)