Papers

This page lists papers that cite LAMMPS package simulation. Most of the papers listed discuss simulation results generated with LAMMPS, but some describe other codes or algorithms and may only cite LAMMPS in passing.

The role of molecular simulations in understanding the mechanisms of cell-penetrating peptides, Reid, L. M., Verma, C. S., & Essex, J. W. (2019).Drug Discovery Today. (doi:10.1016/j.drudis.2019.06.013)

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics, Bodenschatz, C. J., Zhang, X., Xie, T., Arvay, J., Sarupria, S., & Getman, R. B. (2019).  Journal of Visualized Experiments, (146). (doi:10.3791/59284)

Prediction of viscosity-density dependence of liquid methane+n-butane+n-pentane mixtures using the molecular dynamics method and empirical correlations, Pisarev, V., & Kondratyuk, N. (2019). Fluid Phase Equilibria, 112273.(doi:10.1016/j.fluid.2019.112273)

Multiscale modeling of carbon fiber- graphene nanoplatelet-epoxy hybrid composites using a reactive force field, Al Mahmud, H., Radue, M. S., Chinkanjanarot, S., Pisani, W. A., Gowtham, S., & Odegard, G. M. (2019). Composites Part B: Engineering. (doi:10.1016/j.compositesb.2019.05.0359)

Performance optimization of reactive molecular dynamics simulations with dynamic charge distribution models on distributed memory platforms. Proceedings of the ACM International Conference on Supercomputing, O’Hearn, K. A., Alperen, A., & Aktulga, H. M. (2019) – ICS ’19.(doi:10.1145/3330345.3330359)

Gas flow mechanism and pressure analysis in plates in micro scale gas film Wei Long, Mimi Wu, Fasha Li, Jiyao Wang, Wei Deng Industrial Lubrication and Tribology (2019)(doi:10.1108/ILT-01-2019-0009)

Stabilization of AgI’s polar surfaces by the aqueous environment, and its implications for ice formation, Physical Chemistry Chemical Physics Sayer, T., & Cox, S. J. (2019), 21(27), 14546–14555.(doi:10.1039/c9cp02193k)

Investigation of hydrogen diffusion in supercritical water: A molecular dynamics simulation study, International Journal of Heat and Mass Transfer. Zhao, X., & Jin, H. (2019), 133, 718–728. (doi:10.1016/j.ijheatmasstransfer.2018.12)

Multiscale modeling of PEEK using reactive molecular dynamics modeling and micromechanics polymer, Pisani, W. A., Radue, M. S., Chinkanjanarot, S., Bednarcyk, B. A., Pineda, E. J., Waters, K., … Odegard, G. M. (2019). (doi:10.1016/j.polymer.2018.12.052)

Molecular Dynamics Simulations of Deformation Behaviour of Gold Nanowires. Journal of Nanotechnology, Joshi, S. K., Pandey, K., Singh, S. K., & Dubey, S. (2019).  2019, 1–5. (doi:10.1155/2019/5710749)

Molecular simulations of carbon allotropes in processes with creation and destruction of chemical bonds.Carbon, Tangarife, E., Gonzalez, R. I., Cardenas, C., Bringa, E. M., & Munoz, F. (2018)(doi:10.1016/j.carbon.2018.11.081)

Molecular dynamics simulation on mechanical behaviors of Ni_xAl_100−x nanowires under uniaxial compressive stress, Fu-Chieh Hsu, Tei-Chen Chen,Department of Mechanical Engineering, National Cheng Kung Univversity, Tainan, Taiwan , Published: 20 May 2019,(DOI: 10.3934/matersci.2019.3.377)

Effects of Side Chains on Polymer Knots, Liang Dai,Beatrice W. Soh,Patrick S. DoyleMacromolecules201952176792-6800,Publication Date:August 29, 2019.(DOI:10.1021/acs.macromol.9b01425)

Coupling Finite Element Method with Large Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) for Hierarchical Multiscale Simulations, T Murashima, S Urata, S Li – arXiv preprint .1902.09171, 2019,10.(DOI:1140/epjb/e2019-100105-9)

Assessment and optimization of the fast inertial relaxation engine (FIRE) for energy minimization in atomistic simulations and its implementation in LAMMPS, Paul Boone, Hasan Babaei, and Christopher E. Wilmer J. Chem. Theory Comput., Just Accepted Manuscript , Publication Date (Web): 01 Aug 2019. (DOI: 10.1021/acs.jctc.9b00252)

Nonequilibrium free-energy calculations of fluids using LAMMPS, Paula Leite, R., & de Koning, M. (2019). Computational Materials Science, 159, 316–326. (doi:10.1016/j.commatsci.2018.12.029)

ICY: An interface between COMSOL multiphysics and discrete element code YADE for the modelling of porous media, Pirnia, P., Duhaime, F., Ethier, Y., & Dubé, J.-S. (2018). Computers & Geosciences.(doi:10.1016/j.cageo.2018.11.002)

Volume-based mixing rules for viscosities of methane + n-butane liquid mixtures, Pisarev, V., & Mistry, S. (2018). Fluid Phase Equilibria. (doi:10.1016/j.fluid.2018.11.020)

Confinement effect on water transport in CNT membranes, JB Tao and XY Song and T Zhao and SL Zhao and HL Liu, CHEMICAL ENGINEERING SCIENCE, 192, 1252-1259 (2018).(DOI: 10.1016/j.ces.2018.05.018)

The effect of water molecules on the structure, dynamics, and mechanical properties of sodium aluminosilicate hydrate (NASH) gel: A molecular dynamics study, Y Zhang and JL Zhang and JY Jiang and DS Hou and JR Zhang, CONSTRUCTION AND BUILDING MATERIALS, 193, 491-500 (2018). (DOI: 10.1016/j.conbuildmat.2018.10.221)

Evaluating physical properties of the orthorhombic crystal phase of ammonium perchlorate using a Class II force field, GM Tow and EJ Maginn, JOURNAL OF CHEMICAL PHYSICS, 149, 244502 (2018). (DOI: 10.1063/1.5054758)

Molecular dynamics simulation of phase competition in terbium, H Song and MI Mendelev, JOURNAL OF CHEMICAL PHYSICS, 149, 244501 (2018). (DOI: 10.1063/1.5054008)

Bottom-up approach to represent dynamic properties in coarse-grained molecular simulations, G Deichmann and NFA van der Vegt, JOURNAL OF CHEMICAL PHYSICS, 149, 244114 (2018). (DOI: 10.1063/1.5064369)

Manipulating molecular order in nematic liquid crystal capillary bridges via surfactant adsorption: guiding principles from dissipative particle dynamics simulations, Z Sumer and A Striolo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 30514-30524 (2018). (DOI: 10.1039/c8cp04492a)

Molecular features of hydration layers probed by atomic force microscopy, ZQ Zhang and S Ryu and Y Ahn and J Jang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 30492-30501 (2018). (DOI: 10.1039/c8cp06126b)

Structural and chemical analysis of second-row impurities in liquid lead-bismuth eutectic by first-principles molecular dynamics, J Gil and T Oda, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 30480-30491 (2018). (DOI: 10.1039/c8cp06019c)

Surface charge-dependent hydrodynamic properties of an electroosmotic slip flow, M Rezaei and AR Azimian and AR Pishevar, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 30365-30375 (2018). (DOI: 10.1039/c8cp06408c)

Analysing thermophoretic transport of water for designing nanoscale- pumps, R Rajegowda and SP Sathian, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 30321-30330 (2018). (DOI: 10.1039/c8cp05521a)

Defining the optimal criterion for separating gases using polymeric membranes, K Zhang and SK Kumar, SOFT MATTER, 14, 9847-9850 (2018). (DOI: 10.1039/c8sm02012d)

Ignition and Oxidation of Core-Shell Al/Al2O3 Nanoparticles in an Oxygen Atmosphere: Insights from Molecular Dynamics Simulation, QZ Chu and BL Shi and LJ Liao and KH Luo and NF Wang and CG Huang, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 29620-29627 (2018). (DOI: 10.1021/acs.jpcc.8b09858)

Higher Activity Leading to Higher Disorder: A Case of Four Light Hydrocarbons to Variable Morphological Carbonaceous Materials by Pyrolysis, J Liu and H Ke and K Zhong and XD He and XG Xue and LY Wang and CY Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 29516-29525 (2018). (DOI: 10.1021/acs.jpcc.8b07762)

Mechanical Properties of Methane Hydrate: Intrinsic Differences from Ice, PQ Cao and JY Wu and ZS Zhang and B Fang and FL Ning, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 29081-29093 (2018). (DOI: 10.1021/acs.jpcc.8b06002)

Friction and Adhesion of Different Structural Defects of Graphene, M Tripathi and F Awaja and RA Bizao and S Signetti and E Iacob and G Paolicelli and S Valeri and A Dalton and NM Pugno, ACS APPLIED MATERIALS & INTERFACES, 10, 44614-44623 (2018). (DOI: 10.1021/acsami.8b10294)

Silicon Liquid Structure and Crystal Nucleation from Ab Initio Deep Metadynamics, L Bonati and M Parrinello, PHYSICAL REVIEW LETTERS, 121, 265701 (2018). (DOI: 10.1103/PhysRevLett.121.265701)

Superlattice formation in colloidal nanocrystal suspensions: Hard- sphere freezing and depletion effects, SL Brown and VD Shah and MV Morrell and M Zubich and A Wagner and AR Denton and EK Hobbie, PHYSICAL REVIEW E, 98, 062616 (2018). (DOI: 10.1103/PhysRevE.98.062616)

Unexpected thermal conductivity enhancement in pillared graphene nanoribbon with isotopic resonance, DK Ma and X Wan and N Yang, PHYSICAL REVIEW B, 98, 245420 (2018). (DOI: 10.1103/PhysRevB.98.245420)

Combined Experimental and Simulation Studies of Cross-Linked Polymer Brushes under Shear, MK Singh and CJ Kang and P Ilg and R Crockett and M Kroger and ND Spencer, MACROMOLECULES, 51, 10174-10183 (2018). (DOI: 10.1021/acs.macromol.8b01363)

Reactive Molecular Dynamics Simulations of Thermal Film Growth from Di- tert-butyl Disulfide on an Fe(100) surface, K Mohammadtabar and SJ Eder and PO Bedolla and N Dorr and A Martini, LANGMUIR, 34, 15681-15688 (2018). (DOI: 10.1021/acs.langmuir.8b03170)

Effect of Crystallinity on Li Adsorption in Polyethylene Oxide, D Das and A Chandrasekaran and S Venkatram and R Ramprasad, CHEMISTRY OF MATERIALS, 30, 8804-8810 (2018). (DOI: 10.1021/acs.chemmater.8b03434)

Dependence of carbon nanotube array-silicon interface thermal conductance on array arrangement and filling fraction, Y Feng and J Zhu and DW Tang, APPLIED THERMAL ENGINEERING, 145, 667-673 (2018). (DOI: 10.1016/j.applthermaleng.2018.09.084)

Hexagonal Monolayer Ice without Shared Edges, X Zhang and JY Xu and YB Tu and K Sun and ML Tao and ZH Xiong and KH Wu and JZ Wang and QK Xue and S Meng, PHYSICAL REVIEW LETTERS, 121, 256001 (2018). (DOI: 10.1103/PhysRevLett.121.256001)

Synergistic Interactions Between DNA and Actin Trigger Emergent Viscoelastic Behavior, R Fitzpatrick and D Michieletto and KR Peddireddy and C Hauer and C Kyrillos and BJ Gurmessa and RM Robertson- Anderson, PHYSICAL REVIEW LETTERS, 121, 257801 (2018). (DOI: 10.1103/PhysRevLett.121.257801)

Hidden Hyperuniformity in Soft Polymeric Materials, A Chremos and JF Douglas, PHYSICAL REVIEW LETTERS, 121, 258002 (2018). (DOI: 10.1103/PhysRevLett.121.258002)

Understanding the phase separation of N-2/H2O and CO2/H2O binary systems through reactive force fields-based molecular dynamics simulations, L Lv and L Zhang and ML Yang, JOURNAL OF APPLIED PHYSICS, 124, 235901 (2018). (DOI: 10.1063/1.5066585)

Pressure-driven phase transitions and reduction of dimensionality in 2D silicon nanosheets, GC Hwang and DA Blom and T Vogt and J Lee and HJ Choi and S Shao and YM Ma and Y Lee, NATURE COMMUNICATIONS, 9, 5412 (2018). (DOI: 10.1038/s41467-018-07832-4)

Atomistic mechanisms for chemical defects formation in polyethylene, LH Chen and HD Tran and R Ramprasad, JOURNAL OF CHEMICAL PHYSICS, 149, 234902 (2018). (DOI: 10.1063/1.5063944)

Large scale hybrid Monte Carlo simulations for structure and property prediction, S Prokhorenko and K Kalke and Y Nahas and L Bellaiche, NPJ COMPUTATIONAL MATERIALS, 4, 80 (2018). (DOI: 10.1038/s41524-018-0137-0)

Molecular dynamics study on the heterogeneous nucleation of liquid Al- Cu alloys on different kinds of copper substrates, HH Lin and T Li and H Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 29856-29865 (2018). (DOI: 10.1039/c8cp05948a)

Large tunability in the mechanical and thermal properties of carbon nanotube-fullerene hierarchical monoliths, A Giri and J Tomko and JT Gaskins and PE Hopkins, NANOSCALE, 10, 22166-22172 (2018). (DOI: 10.1039/c8nr06848h)

Phonons and thermal conducting properties of borocarbonitride (BCN) nanosheets, H Chakraborty and S Mogurampelly and VK Yadav and UV Waghmare and ML Klein, NANOSCALE, 10, 22148-22154 (2018). (DOI: 10.1039/c8nr07373b)

Dissipative phase transitions in systems with nonreciprocal effective interactions, NP Kryuchkov and AV Ivlev and SO Yurchenko, SOFT MATTER, 14, 9720-9729 (2018). (DOI: 10.1039/c8sm01836g)

Buckling behavior of boron nitride nanotubes under combined axial compression and torsion via molecular dynamics simulations, Q Zeng and CL Zhang, ACTA PHYSICA SINICA, 67, 246101 (2018). (DOI: 10.7498/aps.67.20180641)

The stability of graphene-based Mobius strip with vacancy and at high- temperature, KS Yang and CG Zhang and XH Zheng and XL Wang and Z Zeng, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 32, 1850350 (2018). (DOI: 10.1142/S0217979218503502)

Diffusivity, Interfacial Free Energy, and Crystal Nucleation in a Supercooled Lennard-Jones Liquid, AO Tipeev and ED Zanotto and JP Rino, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 28884-28894 (2018). (DOI: 10.1021/acs.jpcc.8b10637)

Chemical Degradation Pathways in Siloxane Polymers Following Phenyl Excitations Thermodynamic, MP Kroonblawd and N Goldman and JP Lewicki, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 12201-12210 (2018). (DOI: 10.1021/acs.jpcb.8b09636)

Finding Order in the Disordered Hydration Shell of Rapidly Exchanging Water Molecules around the Heaviest Alkali Cs+ and Fr+, S Roy and VS Bryantsev, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 12067-12076 (2018). (DOI: 10.1021/acs.jpcb.8b08414)

Associations of Water-Soluble Macrocyclic Hosts with 4-Aminoazobenzene: Impact of pH, L Gamier and S Sarraute and Y Israeli and C Bonal and P Malfreyt, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 11953-11961 (2018). (DOI: 10.1021/acs.jpcb.8b09127)

Segregation-Induced Nanofaceting Transition at an Asymmetric Tilt Grain Boundary in Copper, NJ Peter and T Frolov and MJ Duarte and R Hadian and C Ophus and C Kirchlechner and CH Liebscher and G Dehm, PHYSICAL REVIEW LETTERS, 121, 255502 (2018). (DOI: 10.1103/PhysRevLett.121.255502)

Interplay of deformability and adhesion on localization of elastic micro-particles in blood flow, HL Ye and ZQ Shen and Y Li, JOURNAL OF FLUID MECHANICS, 861, 55-87 (2018). (DOI: 10.1017/jfm.2018.890)

Flow strength limit of nanocrystalline tantalum predicted with molecular dynamics simulations, C Huang and XH Peng and YB Zhao and SY Weng and B Yang and T Fu, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 738, 1-9 (2018). (DOI: 10.1016/j.msea.2018.09.053)

Investigating Interfacial Effects on Surface Nanobubbles without Pinning Using Molecular Dynamics Simulation, YX Chen and YL Chen and TH Yen, LANGMUIR, 34, 15360-15369 (2018). (DOI: 10.1021/acs.langmuir.8b03016)

A Polymer Model for the Quantitative Reconstruction of Chromosome Architecture from HiC and GAM Data, G Le Treut and F Kepes and H Orland, BIOPHYSICAL JOURNAL, 115, 2286-2294 (2018). (DOI: 10.1016/j.bpj.2018.10.032)

Stretched and compressed exponentials in the relaxation dynamics of a metallic glass- forming melt, ZW Wu and W Kob and WH Wang and LM Xu, NATURE COMMUNICATIONS, 9, 5334 (2018). (DOI: 10.1038/s41467-018-07759-w)

Atomistic and continuum modelling of stress field at an inhomogeneity in graphene, MAN Dewapriya and RKND Rajapakse, MATERIALS & DESIGN, 160, 718-730 (2018). (DOI: 10.1016/j.matdes.2018.10.006)

Understanding the mechanical properties and deformation behavior of 3-D graphene-carbon nanotube structures, F Liu and R Zou and N Hu and HM Ning and C Yan and YL Liu and LK Wu and FH Mo, MATERIALS & DESIGN, 160, 377-383 (2018). (DOI: 10.1016/j.matdes.2018.09.036)

Crystal plasticity in fusion zone of a hybrid laser welded Al alloys joint: From nanoscale to macroscale, SH Yan and HY Zhou and BB Xing and S Zhang and L Li and QH Qin, MATERIALS & DESIGN, 160, 313-324 (2018). (DOI: 10.1016/j.matdes.2018.09.031)

Twin-size effects on the hardness and plastic deformation mechanisms of nanotwinned diamond, C Xu and GC He and CM Liu and HK Wang, CERAMICS INTERNATIONAL, 44, 22121-22128 (2018). (DOI: 10.1016/j.ceramint.2018.08.324)

Influence of electric field on the viscosity of waxy crude oil and micro property of paraffin: A molecular dynamics simulation study, XJ Chen and L Hou and WC Li and SY Li, JOURNAL OF MOLECULAR LIQUIDS, 272, 973-981 (2018). (DOI: 10.1016/j.molliq.2018.10.097)

Effect of pressure on the structure of Ti75Al25 alloy during rapid- quenching process, XY Wang and SL Zhang and SD Feng and L Qi and RP Liu, JOURNAL OF NON-CRYSTALLINE SOLIDS, 502, 136-141 (2018). (DOI: 10.1016/j.jnoncrysol.2018.08.001)

Effect of MgO/Al2O3 ratio on the structure and properties of blast furnace slags: A molecular dynamics simulation, CH Jiang and KJ Li and JL Zhang and QH Qin and ZJ Liu and MM Sun and ZM Wang and W Liang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 502, 76-82 (2018). (DOI: 10.1016/j.jnoncrysol.2018.06.043)

Numerical study of surface agglomeration of ultraviolet-polymeric ink and its control during 3D nano-inkjet printing process, S Aphinyan and EYM Ang and JJ Yeo and TY Ng and KR Geethalakshmi, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 56, 1615-1624 (2018). (DOI: 10.1002/polb.24749)

Effect of interatomic potential on the energetics of hydrogen and helium-vacancy complexes in bulk, or near surfaces of tungsten, L Yang and ZJ Bergstrom and BD Wirth, JOURNAL OF NUCLEAR MATERIALS, 512, 357-370 (2018). (DOI: 10.1016/j.jnucmat.2018.10.032)

Atomistic modeling of point defect contributions to swelling in Xe- implanted silicon carbide, L Pizzagalli, JOURNAL OF NUCLEAR MATERIALS, 512, 349-356 (2018). (DOI: 10.1016/j.jnucmat.2018.10.024)

Effects of interstitial defects on stress-driven grain boundary migration in bcc tungsten, LL Niu and Q Peng and F Gao and Z Chen and Y Zhang and GH Lu, JOURNAL OF NUCLEAR MATERIALS, 512, 246-251 (2018). (DOI: 10.1016/j.jnucmat.2018.10.014)

Effect of irradiation on silicate aggregate’s density and stiffness, NMA Krishnan and Y Le Pape and G Sant and M Bauchy, JOURNAL OF NUCLEAR MATERIALS, 512, 126-136 (2018). (DOI: 10.1016/j.jnucmat.2018.10.009)

Experimental analysis and modelling for reciprocating wear behaviour of nanocomposite coatings, MH Nazir and ZA Khan and A Saeed and V Bakolas and W Braun and R Bajwa, WEAR, 416, 89-102 (2018). (DOI: 10.1016/j.wear.2018.09.011)

Phase transformation in two-dimensional covalent organic frameworks under compressive loading, J Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 29462-29471 (2018). (DOI: 10.1039/c8cp05410j)

The crucial role of electron transfer from interfacial molecules in the negative potential shift of Au electrode immersed in ionic liquids, T Inagaki and N Takenaka and M Nagaoka, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 29362-29373 (2018). (DOI: 10.1039/c8cp04594a)

Reactive molecular dynamics simulation of thermal decomposition for nano-aluminized explosives, Z Mei and Q An and FQ Zhao and SY Xu and XH Ju, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 29341-29350 (2018). (DOI: 10.1039/c8cp05006f)

Interface driven thermal rectification in a graphene-bilayer graphene junction from nonequilibrium molecular dynamics, M Lopez-Suarez and I Neri and R Rurali, JOURNAL OF APPLIED PHYSICS, 124, 224301 (2018). (DOI: 10.1063/1.5041085)

Machine Learning a General-Purpose Interatomic Potential for Silicon, AP Bartok and J Kermode and N Bernstein and G Csanyi, PHYSICAL REVIEW X, 8, 041048 (2018). (DOI: 10.1103/PhysRevX.8.041048)

Irreversible transition of amorphous and polycrystalline colloidal solids under cyclic deformation, PK Jana and MJ Alava and S Zapperi, PHYSICAL REVIEW E, 98, 062607 (2018). (DOI: 10.1103/PhysRevE.98.062607)

Rheological properties of super critical CO2 with CuO: Multi-scale computational modeling, R Khaledialidusti and AK Mishra and A Barnoush, JOURNAL OF CHEMICAL PHYSICS, 149, 224702 (2018). (DOI: 10.1063/1.5053571)

Multiscale simulations of critical interfacial failure in carbon nanotube-polymer composites, JR Golebiowski and JR Kermode and AA Mostofi and PD Haynes, JOURNAL OF CHEMICAL PHYSICS, 149, 224102 (2018). (DOI: 10.1063/1.5035508)

Calculation of the water-octanol partition coefficient of cholesterol for SPC, TIP3P, and TIP4P water, JR Espinosa and CR Wand and C Vega and E Sanz and D Frenkel, JOURNAL OF CHEMICAL PHYSICS, 149, 224501 (2018). (DOI: 10.1063/1.5054056)

Granularity impact on hotspot formation and local chemistry in shocked nanostructured RDX, X Bidault and N Pineau, JOURNAL OF CHEMICAL PHYSICS, 149, 224703 (2018). (DOI: 10.1063/1.5049474)

Crossover from three- to six-fold symmetry of colloidal aggregates in circular traps, T Geigenfeind and CS Dias and MMT da Gama and D de las Heras and NAM Araujo, SOFT MATTER, 14, 9411-9417 (2018). (DOI: 10.1039/c8sm01867g)

Generalized Langevin dynamics: construction and numerical integration of non-Markovian particle-based models, G Jung and M Hanke and F Schmid, SOFT MATTER, 14, 9368-9382 (2018). (DOI: 10.1039/c8sm01817k)

Enhanced thermal conductivity in percolating nanocomposites: a molecular dynamics investigation, K Termentzidis and VM Giordano and M Katsikini and E Paloura and G Pernot and M Verdier and D Lacroix and I Karakostas and J Kioseoglou, NANOSCALE, 10, 21732-21741 (2018). (DOI: 10.1039/c8nr05734f)

Growth and shape stability of Cu-Ni core-shell nanoparticles: an atomistic perspective, E Ilker and M Madran and M Konuk and S Durukanoglu, CHEMICAL COMMUNICATIONS, 54, 13583-13586 (2018). (DOI: 10.1039/c8cc05966g)

Surveying the Energy Landscapes of A beta Fibril Polymorphism, MC Chen and NP Schafer and PG Wolynes, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 11414-11430 (2018). (DOI: 10.1021/acs.jpcb.8b07364)

Understanding Chemical Ordering in Bimetallic Nanoparticles from Atomic-Scale Simulations: The Competition between Bulk, Surface, and Strain, JM Rahm and P Erhart, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 28439-28445 (2018). (DOI: 10.1021/acs.jpcc.8b10874)

Density, Structure, and Stability of Citrate(3-) and H(2)citrate(-) on Bare and Coated Gold Nanoparticles, GN Chong and ED Laudadio and M Wu and CJ Murphy and RJ Hamers and R Hernandez, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 28393-28404 (2018). (DOI: 10.1021/acs.jpcc.8b09666)

Understanding the Polymerization Process of Eumelanin by Computer Simulations, A Antidormi and C Melis and E Canadell and L Colombo, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 28368-28374 (2018). (DOI: 10.1021/acs.jpcc.8b09484)

Adhesion between Copper and Amorphous Silica: A Reactive Molecular Dynamics Study, S Urata and H Yoshino and M Ono and S Miyasaka and R Ando and Y Hayashi, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 28204-28214 (2018). (DOI: 10.1021/acs.jpcc.8b09990)

Transport Properties of Sulfate and Chloride Ions Confined between Calcium Silicate Hydrate Surfaces: A Molecular Dynamics Study, DS Hou and YT Jia and J Yu and PG Wang and QF Liu, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 28021-28032 (2018). (DOI: 10.1021/acs.jpcc.8b07484)

Coupling Effect of Shock, Heat, and Defect on the Decay of Energetic Materials: A Case of Reactive Molecular Dynamics Simulations on 1,3,5-Trinitro-1,3,5-triazinane, C Deng and J Liu and XG Xue and XP Long and CY Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 27875-27884 (2018). (DOI: 10.1021/acs.jpcc.8b09170)

Pulse Dynamics of Electric Double Layer Formation on All-Solid-State Graphene Field-Effect Transistors, K Xu and MM Islam and D Guzman and AC Seabaugh and A Strachan and SK Fullerton-Shirey, ACS APPLIED MATERIALS & INTERFACES, 10, 43166-43176 (2018). (DOI: 10.1021/acsami.8b13649)

Effect of concentration on the structure of isothermally-annealed CuZr metallic glasses, XX Yue and CT Liu and SY Pan and A Inoue and PK Liaw and C Fan, MATERIALS SCIENCE AND TECHNOLOGY, 34, 2287-2293 (2018). (DOI: 10.1080/02670836.2018.1530423)

Structure and Entanglement Network of Model Polymer-Grafted Nanoparticle Monolayers, JG Ethier and LM Hall, MACROMOLECULES, 51, 9878-9889 (2018). (DOI: 10.1021/acs.macromol.8b01373)

Mesoscopic Simulations of Free Surfaces of Molten Polyethylene: Brownian Dynamics/Kinetic Monte Carlo Coupled with Square Gradient Theory and Compared to Atomistic Calculations and Experiment, AP Sgouros and AT Lakkas and G Megariotis and DN Theodorou, MACROMOLECULES, 51, 9798-9815 (2018). (DOI: 10.1021/acs.macromol.8b01873)

Polymer Diffusion Is Fastest at Intermediate Levels of Cylindrical Confinement, JF Pressly and RA Riggleman and KI Winey, MACROMOLECULES, 51, 9789-9797 (2018). (DOI: 10.1021/acs.macromol.8b01728)

Developing Local Order Parameters for Order-Disorder Transitions From Particles to Block Copolymers: Application to Macromolecular Systems, AJ Mukhtyar and FA Escobedo, MACROMOLECULES, 51, 9781-9788 (2018). (DOI: 10.1021/acs.macromol.8b01683)

Developing Local Order Parameters for Order-Disorder Transitions From Particles to Block Copolymers: Methodological Framework, AJ Mukhtyar and FA Escobedo, MACROMOLECULES, 51, 9769-9780 (2018). (DOI: 10.1021/acs.macromol.8b01682)

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Investigation on mechanical performances of grain boundaries in hexagonal boron nitride sheets, QY Ding and N Ding and L Liu and N Li and CML Wu, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 149, 262-272 (2018). (DOI: 10.1016/j.ijmecsci.2018.10.003)

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A molecular dynamics study of atomic configurations of dislocations accompanying twins in crystal growth of Si from melt, ZY Chang and NG Zhou and C Zhang and HY Gong and MH Lin and L Zhou, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 085003 (2018). (DOI: 10.1088/1361-651X/aae330)

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Thermal transport properties of single-layer black phosphorus from extensive molecular dynamics simulations, K Xu and ZY Fan and JC Zhang and N Wei and T Ala-Nissila, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 085001 (2018). (DOI: 10.1088/1361-651X/aae180)

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Understanding the anomalous thermal behavior of Sigma 3 grain boundaries in a variety of FCC metals, I Chesser and E Holm, SCRIPTA MATERIALIA, 157, 19-23 (2018). (DOI: 10.1016/j.scriptamat.2018.07.011)

Atomistic Simulation of Mechanical Properties of Au-32 Cluster Peapod Structures: Molecular Dynamics and Density Functional Theory, M Latimi and MG Ahangari and M Jahanshahi, JOURNAL OF ENGINEERING MECHANICS, 144, 04018110 (2018). (DOI: 10.1061/(ASCE)EM.1943-7889.0001541)

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Molecular Dynamics Simulation Study of Mechanical Effects of Lubrication on a Nanoscale Contact Process, S Stephan and MP Lautenschlaeger and IA Alhafez and MT Horsch and HM Urbassek and H Hasse, TRIBOLOGY LETTERS, 66, 126 (2018). (DOI: 10.1007/s11249-018-1076-0)

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Investigating bio-rejuvenation mechanisms in asphalt binder via laboratory experiments and molecular dynamics simulation, M Zadshir and DJ Oldham and S Hosseinnezhad and EH Fini, CONSTRUCTION AND BUILDING MATERIALS, 190, 392-402 (2018). (DOI: 10.1016/j.conbuildmat.2018.09.137)

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Could Mesophases Play a Role in the Nucleation and Polymorph Selection of Zeolites?, A Kumar and AH Nguyen and R Okumu and TD Shepherd and V Molinero, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 140, 16071-16086 (2018). (DOI: 10.1021/jacs.8b06664)

Surface compressive and softening effect on deformation mode transition in Ni-Nb metallic glassy thin films: A molecular dynamics study, LY Chen and QP Cao and H Zhang and XD Wang and DX Zhang and JZ Jiang, JOURNAL OF APPLIED PHYSICS, 124, 205304 (2018). (DOI: 10.1063/1.5061726)

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Rolling Dynamics of Nanoscale Elastic Shells Driven by Active Particles, Y Tian and HY Liang and AV Dobrynin, ACS CENTRAL SCIENCE, 4, 1537-1544 (2018). (DOI: 10.1021/acscentsci.8b00632)

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Alternating electric field-induced ion current rectification and electroosmotic pump in ultranarrow charged carbon nanocones, W Li and WS Wang and QG Hou and YG Yan and CL Dai and J Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 27910-27916 (2018). (DOI: 10.1039/c8cp05285a)

Dynamical insights into the mechanism of a droplet detachment from a fiber, N Ojaghlou and HV Tafreshi and D Bratko and A Luzar, SOFT MATTER, 14 (2018). (DOI: 10.1039/c8sm01257a)

Mechanics and nanovoid nucleation dynamics: effects of polar functionality in glassy polymer networks, RM Elder and TR Long and ED Bain and JL Lenhart and TW Sirk, SOFT MATTER, 14 (2018). (DOI: 10.1039/c8sm01483c)

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Molecular Simulation of Thermoplastic Polyurethanes under Large Compressive Deformation, SZ Zhu and N Lempesis and PJ In’t Veld and GC Rutledge, MACROMOLECULES, 51, 9306-9316 (2018). (DOI: 10.1021/acs.macromol.8b01922)

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Nanoscale Study of Bubble Nucleation on a Cavity Substrate Using Molecular Dynamics Simulation, YJ Chen and JF Li and B Yu and DL Sun and Y Zou and DX Han, LANGMUIR, 34, 14234-14248 (2018). (DOI: 10.1021/acs.langmuir.8b03044)

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Molecular Dynamics Simulations of Lithium-Doped Ionic-Liquid Electrolytes, P Ray and A Balducci and B Kirchner, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 10535-10547 (2018). (DOI: 10.1021/acs.jpcb.8b06022)

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Diffusion and interaction mechanism of rejuvenating agent with virgin and recycled asphalt binder: a molecular dynamics study, GJ Xu and H Wang, MOLECULAR SIMULATION, 44, 1433-1443 (2018). (DOI: 10.1080/08927022.2018.1515483)

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Molecular dynamics study of deformation mechanisms of poly(vinyl alcohol) hydrogel, LX Shi and Q Han, MOLECULAR SIMULATION, 44, 1363-1370 (2018). (DOI: 10.1080/08927022.2018.1506120)

Boundary Lubrication Mechanisms for High-Performance Friction Modifiers, XL He and J Lu and M Desanker and AM Invergo and TL Lohr and N Ren and FE Lockwood and TJ Marks and YW Chung and QJ Wang, ACS APPLIED MATERIALS & INTERFACES, 10, 40203-40211 (2018). (DOI: 10.1021/acsami.8b11075)

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The excess electron in polymer nanocomposites, F Saiz and N Quirke, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 27528-27538 (2018). (DOI: 10.1039/c8cp04741c)

Massive replica exchange Monte Carlo algorithm: a tool to access high pressure thermodynamics of hard systems, E Basurto and C Haro-Perez and CA Vargas and G Odriozola, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 27490-27500 (2018). (DOI: 10.1039/c8cp03727b)

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Water desorption from rapidly-heated metal oxide surfaces-first principles, molecular dynamics, and the Temkin isotherm, JMD Lane and K Leung and AP Thompson and ME Cuneo, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 465002 (2018). (DOI: 10.1088/1361-648X/aae4af)

Evaporation of Water on Suspended Graphene: Suppressing the Effect of Physically Heterogeneous Surfaces, M Foroutan and SM Fatemi and F Esmaeilian and VF Naein, LANGMUIR, 34, 14085-14095 (2018). (DOI: 10.1021/acs.langmuir.8b03120)

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A Dynamically Stabilized Single-Nickel Electrocatalyst for Selective Reduction of Oxygen to Hydrogen Peroxide, TT Wang and ZM Zeng and LY Cao and Z Li and XF Hu and B An and C Wang and WB Lin, CHEMISTRY-A EUROPEAN JOURNAL, 24, 17011-17018 (2018). (DOI: 10.1002/chem.201804312)

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A reliable approach for calculating thermophysical properties of liquid using molecular dynamics simulations, SA Mirmohammadi and LM Shen and YX Gan, CHEMICAL PHYSICS LETTERS, 712, 44-53 (2018). (DOI: 10.1016/j.cplett.2018.09.048)

Overlap of swift heavy ion tracks in Al2O3, RA Rymzhanov and N Medvedev and AE Volkov and JH O’Connell and VA Skuratov, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 435, 121-125 (2018). (DOI: 10.1016/j.nimb.2017.11.014)

Molecular dynamics and density functional study of the structure of hairy particles at a hard wall, M Borowko and W Rzysko and S Sokolowski and O Pizio, JOURNAL OF MOLECULAR LIQUIDS, 270, 191-202 (2018). (DOI: 10.1016/j.molliq.2017.11.146)

Molecular Dynamics Simulations of Aluminum Foams under Tension: Influence of Oxidation, N Gunkelmann and EM Bringa and Y Rosandi, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 26243-26250 (2018). (DOI: 10.1021/acs.jpcc.8b07146)

Enhancing and Impeding Heterogeneous Ice Nucleation through Nanogrooves, C Li and R Tao and S Luo and X Gao and K Zhang and ZG Li, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 25992-25998 (2018). (DOI: 10.1021/acs.jpcc.8b07779)

Computational Study of NaVOPO4 Polymorphs as Cathode Materials for Na- Ion Batteries: Diffusion, Electronic Properties, and Cation-Doping Behavior, PA Aparicio and JA Dawson and MS Islam and NH de Leeuw, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 25829-25836 (2018). (DOI: 10.1021/acs.jpcc.8b07797)

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Polymer Simulations of Heteromorphic Chromatin Predict the 3D Folding of Complex Genomic Loci, A Buckle and CA Brackley and S Boyle and D Marenduzzo and N Gilbert, MOLECULAR CELL, 72, 786-+ (2018). (DOI: 10.1016/j.molcel.2018.09.016)

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Dynamic mechanical behaviors of calcium silicate hydrate under shock compression loading using molecular dynamics simulation, WH Lin and C Zhang and J Fu and H Xin, JOURNAL OF NON-CRYSTALLINE SOLIDS, 500, 482-486 (2018). (DOI: 10.1016/j.jnoncrysol.2018.09.007)

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Molecular dynamics simulations of P2O5-Fe2O3-FeO-Na2O glasses, P Goj and P Stoch, JOURNAL OF NON-CRYSTALLINE SOLIDS, 500, 70-77 (2018). (DOI: 10.1016/j.jnoncrysol.2018.06.018)

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Understanding membrane fouling by oil-in-water emulsion via experiments and molecular dynamics simulations, MB Tanis-Kanbur and S Velioglu and HJ Tanudjaja and X Hu and JW Chew, JOURNAL OF MEMBRANE SCIENCE, 566, 140-150 (2018). (DOI: 10.1016/j.memsci.2018.08.067)

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Reduction of thermal conductivity in silicene nanomesh: insights from coherent and incoherent phonon transport, L Cui and SQ Shi and Z Li and GS Wei and XZ Du, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 27169-27175 (2018). (DOI: 10.1039/c8cp03993c)

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Dissipative particle dynamics simulations of tri-block co-polymer and water: Phase diagram validation and microstructure identification, H Droghetti and I Pagonabarraga and P Carbone and P Asinari and D Marchisio, JOURNAL OF CHEMICAL PHYSICS, 149, 184903 (2018). (DOI: 10.1063/1.5049641)

Compression and shear behavior of ultrathin coated nanoporous gold: A molecular dynamics study, YO Yildiz and M Kirca, JOURNAL OF APPLIED PHYSICS, 124, 184301 (2018). (DOI: 10.1063/1.5041340)

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Design of phosphorene/graphene heterojunctions for high and tunable interfacial thermal conductance, XJ Liu and JF Gao and G Zhang and YW Zhang, NANOSCALE, 10, 19854-19862 (2018). (DOI: 10.1039/c8nr06110f)

Molecular dynamics of partially confined Lennard-Jones gases: Velocity autocorrelation function, mean squared displacement, and collective excitations, K Ghosh and CV Krishnamurthy, PHYSICAL REVIEW E, 98, 052115 (2018). (DOI: 10.1103/PhysRevE.98.052115)

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Asymmetric alloy formation at the Fe-on-Ti and Ti-on-Fe interfaces, J Balogh and P Sule and L Bujdoso and ZE Horvath and D Kaptas and A Kovacs and DG Merkel and A Nakanishi and S Sajti and L Bottyan, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 455001 (2018). (DOI: 10.1088/1361-648X/aae508)

Morphological Response of a Spherical Polyelectrolyte Brush to Solvent Quality and Electrostatic Interaction Strength, QH Hao and G Xia and B Miao and HG Tan and XH Niu and LY Liu, MACROMOLECULES, 51, 8513-8521 (2018). (DOI: 10.1021/acs.macromol.8b01466)

Monte Carlo Algorithm Based on Internal Bridging Moves for the Atomistic Simulation of Thiophene Oligomers and Polymers, FD Tsourtou and SD Peroukidis and LD Peristeras and VG Mavrantzas, MACROMOLECULES, 51, 8406-8423 (2018). (DOI: 10.1021/acs.macromol.8b01344)

Electronic Structure of Polymer Dielectrics: The Role of Chemical and Morphological Complexity, LH Chen and R Batra and R Ranganathan and G Sotzing and Y Cao and R Ramprasad, CHEMISTRY OF MATERIALS, 30, 7699-7706 (2018). (DOI: 10.1021/acs.chemmater.8b02997)

Poroelasticity of Methane-Loaded Mature and Immature Kerogen from Molecular Simulations, A Obliger and PL Valdenaire and N Capit and FJ Ulm and RJM Pellenq and JM Leyssale, LANGMUIR, 34, 13766-13780 (2018). (DOI: 10.1021/acs.langmuir.8b02534)

Molecular Simulation of MoS2 Exfoliation, GQ Zhou and P Rajak and S Susarla and PM Ajayan and RK Kalia and A Nakano and P Vashishta, SCIENTIFIC REPORTS, 8, 16761 (2018). (DOI: 10.1038/s41598-018-35008-z)

Physical foundation and consistent formulation of atomic-level fluxes in transport processes, YP Chen and A Diaz, PHYSICAL REVIEW E, 98, 052113 (2018). (DOI: 10.1103/PhysRevE.98.052113)

Adsorption of Organic Molecules on Onion-like Carbons: Insights on the Formation of Interstellar Hydrocarbons, HA Qi and S Picaud and M Devel and EW Liang and Z Wang, ASTROPHYSICAL JOURNAL, 867, 133 (2018). (DOI: 10.3847/1538-4357/aae4e4)

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Mechanism behind the Unusually High Conductivities of High Concentrated Sodium Ion Glyme-Based Electrolytes, SRG Kankanamge and K Li and KD Fulfer and P Du and R Jorn and R Kumar and DG Kuroda, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 25237-25246 (2018). (DOI: 10.1021/acs.jpcc.8b06991)

Dimerization of Polycyclic Aromatic Hydrocarbon Molecules and Radicals under Flame Conditions, Q Mao and DY Hou and KH Luo and XQ You, JOURNAL OF PHYSICAL CHEMISTRY A, 122, 8701-8708 (2018). (DOI: 10.1021/acs.jpca.8b07102)

Nuclear Quantum Effects in Sodium Hydroxide Solutions from Neural Network Molecular Dynamics Simulations, M Hellstrom and M Ceriotti and J Behler, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 10158-10171 (2018). (DOI: 10.1021/acs.jpcb.8b06433)

Twinning-assisted void initiation and crack evolution in Cu thin film: An in situ TEM and molecular dynamics study, ZD Kou and YQ Yang and LX Yang and B Huang and X Luo, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 737, 336-340 (2018). (DOI: 10.1016/j.msea.2018.09.069)

Developing a Coarse-Grained Model for 1-Alkyl-3-methylimidazolium Chloride Ionic Liquids, JH Tong and YD Guo and F Huo and XD Xie and HY He and N von Solms and XD Liang and SJ Zhang, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 57, 15206-15215 (2018). (DOI: 10.1021/acs.iecr.8b03665)

Grain Boundary Softening: A Potential Mechanism for Lithium Metal Penetration through Stiff Solid Electrolytes, S Yu and DJ Siegel, ACS APPLIED MATERIALS & INTERFACES, 10, 38151-38158 (2018). (DOI: 10.1021/acsami.8b17223)

The quantum mechanics-based polarizable force field for water simulations, S Naserifar and WA Goddard, JOURNAL OF CHEMICAL PHYSICS, 149, 174502 (2018). (DOI: 10.1063/1.5042658)

Growth of beryllium thin films on beryllium (0001) surface: Influence of incident energy and incident angle by molecular dynamics simulation, XG Zhu and YP Lu, JOURNAL OF APPLIED PHYSICS, 124, 175304 (2018). (DOI: 10.1063/1.5051716)

Investigation of Si/3C-SiC interface properties using classical molecular dynamics, A Samanta and I Grinberg, JOURNAL OF APPLIED PHYSICS, 124, 175110 (2018). (DOI: 10.1063/1.5042203)

Identifying structural changes with unsupervised machine learning methods, N Walker and KM Tam and B Novak and M Jarrell, PHYSICAL REVIEW E, 98, 053305 (2018). (DOI: 10.1103/PhysRevE.98.053305)

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A nanoscale study of the negative strain rate dependency of the strength of metallic glasses by molecular dynamics simulations, LQ Yang and JT Fan and VB Nam and T Rabczuk, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 26552-26557 (2018). (DOI: 10.1039/c8cp05557b)

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Interfacial barriers to gas transport in zeolites: distinguishing internal and external resistances, RC Dutta and SK Bhatia, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 26386-26395 (2018). (DOI: 10.1039/c8cp05834b)

Solvothermal liquefaction of alkali lignin to obtain a high yield of aromatic monomers while suppressing solvent consumption, A Riaz and D Verma and H Zeb and JH Lee and JC Kim and SK Kwak and J Kim, GREEN CHEMISTRY, 20, 4957-4974 (2018). (DOI: 10.1039/c8gc02460j)

Molecular simulation of the high temperature phase behaviour of alpha- unsubstituted sexithiophene, FD Tsourtou and EN Skountzos and SD Peroukidis and VG Mavrantzas, SOFT MATTER, 14 (2018). (DOI: 10.1039/c8sm01492b)

Unique Structures and Vibrational Spectra of Protic Ionic Liquids Confined in TiO2 Slits: The Role of Interfacial Hydrogen Bonds, ZY Dai and LL Shi and LH Lu and YH Sun and XH Lu, LANGMUIR, 34, 13449-13458 (2018). (DOI: 10.1021/acs.langmuir.8b02527)

Implicit glass model for simulation of crystal nucleation for glass- ceramics, ME McKenzie and S Goyal and T Loeffler and L Cai and I Dutta and DE Baker and JC Mauro, NPJ COMPUTATIONAL MATERIALS, 4, UNSP 59 (2018). (DOI: 10.1038/s41524-018-0116-5)

Dynamic magnetic response of a ferrofluid in a static uniform magnetic field, TM Batrudinov and YE Nekhoroshkova and EI Paramonov and VS Zverev and EA Elfimova and AO Ivanov and PJ Camp, PHYSICAL REVIEW E, 98, 052602 (2018). (DOI: 10.1103/PhysRevE.98.052602)

Mechanics of disordered auxetic metamaterials, M Hanifpour and CF Petersen and MJ Alava and S Zapperi, EUROPEAN PHYSICAL JOURNAL B, 91, 271 (2018). (DOI: 10.1140/epjb/e2018-90073-1)

Size effect of thermal conductivity in monolayer graphene, RX Su and X Zhang, APPLIED THERMAL ENGINEERING, 144, 488-494 (2018). (DOI: 10.1016/j.applthermaleng.2018.08.062)

An Fe-Ni-Cr embedded atom method potential for austenitic and ferritic systems, XWW Zhou and ME Foster and RB Sills, JOURNAL OF COMPUTATIONAL CHEMISTRY, 39, 2420-2431 (2018). (DOI: 10.1002/jcc.25573)

Multiscale Simulation of the Interaction and Adsorption of Ions on a Hydrophobic Graphene Surface, LH Chen and YA Guo and ZJ Xu and XN Yang, CHEMPHYSCHEM, 19, 2954-2960 (2018). (DOI: 10.1002/cphc.201800428)

Ultrafast Pulsed Laser Induced Nanocrystal Transformation in Colloidal Plasmonic Vesicles, MR Karim and XY Li and PY Kang and J Randrianalisoa and D Ranathunga and S Nielsen and ZP Qin and D Qian, ADVANCED OPTICAL MATERIALS, 6, 1800726 (2018). (DOI: 10.1002/adom.201800726)

Abnormal grain coarsening mechanism in conical nickel, QH Fang and L Li and X Wang and J Li and L Jiang, JOURNAL OF ALLOYS AND COMPOUNDS, 768, 613-617 (2018). (DOI: 10.1016/j.jallcom.2018.07.270)

Elastic and failure properties of carbon nanocones using molecular dynamics simulation, A Narjabadifam and F Vakili-Tahami and M Zehsaz, FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES, 26, 777-789 (2018). (DOI: 10.1080/1536383X.2018.1500462)

Influence of confinement on flow and lubrication properties of a salt model ionic liquid investigated with molecular dynamics, M Dasic and I Stankovic and K Gkagkas, EUROPEAN PHYSICAL JOURNAL E, 41, 130 (2018). (DOI: 10.1140/epje/i2018-11740-6)

Moire Valleytronics: Realizing Dense Arrays of Topological Helical Channels, C Hu and V Michaud-Rioux and W Yao and H Guo, PHYSICAL REVIEW LETTERS, 121, 186403 (2018). (DOI: 10.1103/PhysRevLett.121.186403)

Boson Peak Decouples from Elasticity in Glasses with Low Connectivity, A Giuntoli and D Leporini, PHYSICAL REVIEW LETTERS, 121, 185502 (2018). (DOI: 10.1103/PhysRevLett.121.185502)

Local atomic structures of amorphous Pd80Si20 alloys and their configuration heredity in the rapid solidification, YH Deng and DD Wen and Y Li and J Liu and P Peng, PHILOSOPHICAL MAGAZINE, 98, 2861-2877 (2018). (DOI: 10.1080/14786435.2018.1510188)

Creating a Coating from a Titanium-Aluminum Intermetallic Compound By the Cold Spray Technology, SP Kiselev and NS Ryashin and EA Maksimovskii and VP Kiselev and SV Klinkov and VF Kosarev and AA Filippov and VS Shikalov, JOURNAL OF APPLIED MECHANICS AND TECHNICAL PHYSICS, 59, 1126-1135 (2018). (DOI: 10.1134/S0021894418060196)

Translocation of Charged Polymers through a Nanopore in Monovalent and Divalent Salt Solutions: A Scaling Study Exploring over the Entire Driving Force Regimes, PY Hsiao, POLYMERS, 10, 1229 (2018). (DOI: 10.3390/polym10111229)

Thinning Approximation for Calculating Two-Dimensional Scattering Patterns in Dissipative Particle Dynamics Simulations under Shear Flow, K Hagita and T Murashima and N Iwaoka, POLYMERS, 10, 1224 (2018). (DOI: 10.3390/polym10111224)

Multiscale Modeling of Structure, Transport and Reactivity in Alkaline Fuel Cell Membranes: Combined Coarse-Grained, Atomistic and Reactive Molecular Dynamics Simulations, DP Dong and WW Zhang and A Barnett and JB Lu and ACT van Duin and V Molinero and D Bedrov, POLYMERS, 10, 1289 (2018). (DOI: 10.3390/polym10111289)

Surface modification of materials using laser-oriented nanostructuring, NV Kamanina and SV Likhomanova and YA Zubtsova and PV Kuzhakov and MA Zimnukhov and PY Vasil’ev and VI Studenov, JOURNAL OF OPTICAL TECHNOLOGY, 85, 722-728 (2018). (DOI: 10.1364/JOT.85.000722)

Anisotropic evolution of damaged carbons of a mechanically polished diamond surface in low-temperature annealing, X Cheng and WJ Zong, DIAMOND AND RELATED MATERIALS, 90, 7-17 (2018). (DOI: 10.1016/j.diamond.2018.09.028)

Molecular Dynamics Simulation of Primary Damage in beta-Li2TiO3, M Suhail and B Puliyeri and P Chaudhuri and R Annabattula and N Swaminathan, FUSION ENGINEERING AND DESIGN, 136, 914-919 (2018). (DOI: 10.1016/j.fusengdes.2018.04.035)

A molecular dynamics study on the biased propagation of intergranular fracture found in copper STGB, H Chung and M Cho, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 32, 5351-5361 (2018). (DOI: 10.1007/s12206-018-1034-7)

Atomistic Simulations of Pure Tin Based on a New Modified Embedded-Atom Method Interatomic Potential, WS Ko and DH Kim and YJ Kwon and MH Lee, METALS, 8, 900 (2018). (DOI: 10.3390/met8110900)

Phase Transformation, Twinning, and Detwinning of NiTi Shape-Memory Alloy Subject to a Shock Wave Based on Molecular-Dynamics Simulation, M Wang and SY Jiang and YQ Zhang, MATERIALS, 11, 2334 (2018). (DOI: 10.3390/ma11112334)

Graphene Foam: Hole-Flake Network for Uniaxial Supercompression and Recovery Behavior, DX Pan and C Wang and XJ Wang, ACS NANO, 12, 11491-11502 (2018). (DOI: 10.1021/acsnano.8b06558)

van der Waals Graphene Kirigami Heterostructure for Strain-Controlled Therma Transparency, Y Gao and BX Xu, ACS NANO, 12, 11254-11262 (2018). (DOI: 10.1021/acsnano.8b05868)

Computational and Experimental Investigation of Janus-like Monolayers on Ultrasmall Noble Metal Nanoparticles, SN Merz and ZJ Farrell and J Pearring and E Hoover and M Kester and SA Egorov and DL Green and KH DuBay, ACS NANO, 12, 11031-11040 (2018). (DOI: 10.1021/acsnano.8b05188)

An evaluation of the failure modes transition and the Christensen ductile/brittle failure theory using molecular dynamics, R Christensen and Z Li and HJ Gao, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 474, 20180361 (2018). (DOI: 10.1098/rspa.2018.0361)

Oscillating Electric Field Effects on Adsorption of the Methane-Water System on Kaolinite Surface, YD Wang and B Liao and ZY Kong and ZG Sun and L Qiu and DS Wang, ENERGY & FUELS, 32, 11440-11451 (2018). (DOI: 10.1021/acs.energyfuels.8b02961)

Molecular Dynamics Simulations of the Crystallization Process of n-Alkane Mixtures and the Resulting Thermal Conductivity, Y Zeng and JM Khodadadi, ENERGY & FUELS, 32, 11253-11260 (2018). (DOI: 10.1021/acs.energyfuels.8b02500)

Strength and Brittleness of Interfaces in Fe-Al Superalloy Nanocomposites under Multiaxial Loading: An ab initio and Atomistic Study, P Sestak and M Friak and D Holec and M Vsianska and M Sob, NANOMATERIALS, 8, 873 (2018). (DOI: 10.3390/nano8110873)

Hydration Thermodynamics of Non-Polar Aromatic Hydrocarbons: Comparison of Implicit and Explicit Solvation Models, H Lee and HK Lim and H Kim, MOLECULES, 23, 2927 (2018). (DOI: 10.3390/molecules23112927)

Thermal Vibration-Induced Rotation of Nano-Wheel: A Molecular Dynamics Study, HY Duan and J Shi and K Cai and QH Qin, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 19, 3513 (2018). (DOI: 10.3390/ijms19113513)

Molecular dynamics simulations of single grain pure aluminum in a vice fixture for nanomanufacturing applications, DR Garcia and ZB Zhang and BS Linke and HM Urbassek, CIRP JOURNAL OF MANUFACTURING SCIENCE AND TECHNOLOGY, 23, 91-97 (2018). (DOI: 10.1016/j.cirpj.2018.07.005)

Adhesion Behavior between Multilayer Graphene and Semiconductor Substrates, Q Zhang and X Ma and YL Zhao, APPLIED SCIENCES-BASEL, 8, 2107 (2018). (DOI: 10.3390/app8112107)

Bilayer MoS2 quantum dots with tunable magnetism and spin, HP Yang and WG Ouyang and XX Yan and ZC Li and R Yu and WJ Yuan and J Luo and J Zhu, AIP ADVANCES, 8, 115103 (2018). (DOI: 10.1063/1.5045531)

The frictional energy dissipation and interfacial heat conduction in the sliding interface, ZY Wei and YJ Kan and Y Zhang and YF Chen, AIP ADVANCES, 8, 115321 (2018). (DOI: 10.1063/1.5054876)

Structure formation of a quenched single polyethylene chain with different force fields in united atom molecular dynamics simulations, K Hagita and S Fujiwara and N Iwaoka, AIP ADVANCES, 8, 115108 (2018). (DOI: 10.1063/1.5063438)

Effect of N-doping on hard carbon nano-balls as anode for Li-ion battery: improved hydrothermal synthesis and volume expansion study, A Agrawal and K Biswas and SK Srivastava and S Ghosh, JOURNAL OF SOLID STATE ELECTROCHEMISTRY, 22, 3443-3455 (2018). (DOI: 10.1007/s10008-018-4044-6)

Parameterization of a coarse-grained model of cholesterol with point- dipole electrostatics, P Siani and H Khandelia and M Orsi and LG Dias, JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 32, 1259-1271 (2018). (DOI: 10.1007/s10822-018-0164-4)

Argon clustering in silicon under low-energy irradiation: Molecular dynamics simulation with different Ar-Si potentials, AA Sycheva and EN Voronina and TV Rakhimova and AT Rakhimov, JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A, 36, 061303 (2018). (DOI: 10.1116/1.5050325)

Mechanical, Electrical, and Crystallographic Property Dynamics of Bent and Strained Ge/Si Core-Shell Nanowires As Revealed by in situ Transmission Electron Microscopy, C Zhang and DG Kvashnin and L Bourgeois and JFS Fernando and K Firestein and PB Sorokin and N Fukata and D Golberg, NANO LETTERS, 18, 7238-7246 (2018). (DOI: 10.1021/acs.nanolett.8b03398)

Lattice Thermal Conductivity Calculation of Sb2Te3 using Molecular Dynamics Simulations, I Jeong and YG Yoon, JOURNAL OF THE KOREAN PHYSICAL SOCIETY, 73, 1541-1545 (2018). (DOI: 10.3938/jkps.73.1541)

Template-Guided Protein Structure Prediction and Using Optimized Folding Landscape Force Fields, MC Chen and XC Lin and W Lu and NP Schafer and JN Onuchic and PG Wolynes, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 6102-6116 (2018). (DOI: 10.1021/acs.jctc.8b00683)

Escaping Atom Types in Force Fields Using Direct Chemical Perception, DL Mobley and CC Bannan and A Rizzi and CI Bayly and JD Chodera and VT Lim and NM Lim and KA Beauchamp and DR Slochower and MR Shirts and MK Gilson and PK Eastman, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 6076-6092 (2018). (DOI: 10.1021/acs.jctc.8b00640)

Stability of the Gyroid Phase in Rod-Coil Systems via Thermodynamic Integration with Molecular Dynamics, C Nowak and FA Escobedo, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 5984-5991 (2018). (DOI: 10.1021/acs.jctc.8b00419)

Shear Viscosity Computed from the Finite-Size Effects of Self- Diffusivity in Equilibrium Molecular Dynamics, SH Jamali and R Hartkamp and C Bardas and J Sohl and TJH Vlugt and OA Moultos, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 5959-5968 (2018). (DOI: 10.1021/acs.jctc.8b00625)

Automated Topology Builder Version 3.0: Prediction of Solvation Free Enthalpies in Water and Hexane, M Stroet and B Caron and KM Visscher and DP Geerke and AK Malde and AE Mark, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 5834-5845 (2018). (DOI: 10.1021/acs.jctc.8b00768)

Unidirectional rotation of circles driven by chiral active particles, JM Chen and XL Zhou and LX Zhang, CHINESE PHYSICS B, 27, 118701 (2018). (DOI: 10.1088/1674-1056/27/11/118701)

Multiscale modeling of transgranular short crack growth during fatigue in polycrystalline metals, JX Mao and DY Hu and FC Meng and X Zhou and J Song and RQ Wang, INTERNATIONAL JOURNAL OF FATIGUE, 116, 648-658 (2018). (DOI: 10.1016/j.ijfatigue.2018.07.017)

The thermodynamics and kinetics of iodine vacancies in the hybrid perovskite methylammonium lead iodide, D Barboni and RA De Souza, ENERGY & ENVIRONMENTAL SCIENCE, 11, 3266-3274 (2018). (DOI: 10.1039/c8ee01697f)

Chirality transitions and transport properties of individual few-walled carbon nanotubes as revealed by in situ TEM probing, DM Tang and DG Kvashnin and O Cretu and Y Nemoto and F Uesugi and M Takeguchi and X Zhou and FC Hsia and C Liu and PB Sorokin and N Kawamoto and M Mitome and HM Cheng and D Golberg and Y Bando, ULTRAMICROSCOPY, 194, 108-116 (2018). (DOI: 10.1016/j.ultramic.2018.07.012)

A computational model for the simulation of dry granular materials, EMB Campello, INTERNATIONAL JOURNAL OF NON-LINEAR MECHANICS, 106, 89-107 (2018). (DOI: 10.1016/j.ijnonlinmec.2018.08.010)

Displacement of nanofluids in silica nanopores: influenced by wettability of nanoparticles and oil components, X Wang and SB Xiao and ZL Zhang and JY He, ENVIRONMENTAL SCIENCE-NANO, 5, 2641-2650 (2018). (DOI: 10.1039/c8en00704g)

Timoshenko Bending and Eshelby Twisting Predicted in Molecular Nanocrystals, C Li and AG Shtukenberg and DJ Carter and XY Cui and I Olson and AL Rohl and JD Gale and P Raiteri and B Kahr, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 25085-25091 (2018). (DOI: 10.1021/acs.pcc.8b08261)

Mechanical Properties Obtained by Indentation of Hollow Pd Nanoparticles, FJ Valencia and RI Gonzalez and H Vega and C Ruestes and J Rogan and JA Valdivia and EM Bringa and M Kiwi, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 25035-25042 (2018). (DOI: 10.1021/acs.jpcc.8b07242)

An investigation on vapor condensation on nanopillar array surfaces by molecular dynamics simulation, DB Huang and XJ Quan and P Cheng, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 98, 232-238 (2018). (DOI: 10.1016/j.icheatmasstransfer.2018.08.020)

Molecular dynamic study on crossover of equilibrium time of conduction for silicon/silicon and silicon/silicon carbide pairs on nanoscale, XH Nie and L Zhao and S Deng and Y Zhang, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 98, 85-95 (2018). (DOI: 10.1016/j.icheatmasstransfer.2018.08.015)

Silicon Oxycarbide-Derived Carbon as Potentia NO2 Gas Sensor: A First Principles’ Study, NB Liao and HM Zhou and BR Zheng and W Xue, IEEE ELECTRON DEVICE LETTERS, 39, 1760-1763 (2018). (DOI: 10.1109/LED.2018.2869158)

Student cluster competition 2017, Team University of Texas at Austin/Texas State University: Reproducing vectorization of the Tersoff multi-body potential on the Intel Skylake and NVIDIA V100 architectures, J Sullivan and C Weir and A Reichert and RT Evans and WC Proctor and N Thorne, PARALLEL COMPUTING, 79, 30-35 (2018). (DOI: 10.1016/j.parco.2018.08.003)

Mechanisms underlying the shape effect on nano-piezoelectricity, RJ Wang and CY Wang and YT Feng and C Tang, NANO ENERGY, 53, 906-915 (2018). (DOI: 10.1016/j.nanoen.2018.09.031)

Molecular dynamics study of the influence of solvents on the structure and mechanical properties of poly(vinyl alcohol) gels, LX Shi and Q Han, JOURNAL OF MOLECULAR MODELING, 24, 325 (2018). (DOI: 10.1007/s00894-018-3850-1)

A continuum-atomistic multi-scale technique for nonlinear behavior of nano-materials, AR Khoei and AR Sameti and YN Kazerooni, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 148, 191-208 (2018). (DOI: 10.1016/j.ijmecsci.2018.08.012)

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The influence of short-range structures on atomic caging in glass- forming Cu-Zr-Al melts, KK Wong and HW Kan and R Mole and DH Yu and SM Chathoth, INTERMETALLICS, 102, 114-119 (2018). (DOI: 10.1016/j.intermet.2018.09.009)

Atomistic simulations of PdTi high-temperature shape-memory alloys, WS Ko and JB Jeon, INTERMETALLICS, 102, 46-57 (2018). (DOI: 10.1016/j.intermet.2018.08.013)

Atomic study on the interaction between superlattice screw dislocation and gamma-Ni precipitate in gamma ‘-Ni3Al intermetallics, H Kondo and M Wakeda and I Watanabe, INTERMETALLICS, 102, 1-5 (2018). (DOI: 10.1016/j.intermet.2018.08.008)

A Molecular Dynamic Study on Nonlinear Vibration Behaviors of Fe Nanowires, ZQ Zheng and ER Lie and N Dine and X Xu, INTERNATIONAL JOURNAL OF COMPUTATIONAL METHODS, 15, 1850067 (2018). (DOI: 10.1142/S0219876218500676)

Deformation twinning of ultrahigh strength aluminum nanowire, SH Kim and HK Kim and JH Seo and DM Whang and JP Ahn and JC Lee, ACTA MATERIALIA, 160, 14-21 (2018). (DOI: 10.1016/j.actamat.2018.08.047)

Energy accommodation under non-equilibrium conditions for aluminum- inert gas systems, T Mane and P Bhat and V Yang and DS Sundaram, SURFACE SCIENCE, 677, 135-148 (2018). (DOI: 10.1016/j.susc.2018.05.011)

Diffusion and adsorption of Au and Pt adatoms on ideal and missing row reconstructed surfaces of Au(110): DFT and EAM calculations, I Matrane and M Mazroui and Y Boughaleb, SURFACE SCIENCE, 677, 83-89 (2018). (DOI: 10.1016/j.susc.2018.06.003)

Density Measurement and Atomic Structure Simulation of Metastable Liquid Ti-Ni Alloys, PF Zou and HP Wang and SJ Yang and L Hu and B Wei, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 49A, 5488-5496 (2018). (DOI: 10.1007/s11661-018-4877-8)

Effect of irradiation and irradiation defects on the mobility of Sigma 5 symmetric tilt grain boundaries in iron: An atomistic study, XY Wang and N Gao and B Xu and YN Wang and GG Shu and CL Li and W Liu, JOURNAL OF NUCLEAR MATERIALS, 510, 568-574 (2018). (DOI: 10.1016/j.jnucmat.2018.07.020)

Description of phase transitions through accumulation of point defects: UN, UO2 and UC, S Starikov and M Korneva, JOURNAL OF NUCLEAR MATERIALS, 510, 373-381 (2018). (DOI: 10.1016/j.jnucmat.2018.08.025)

Atomistic study of hydrogen behavior around dislocations in alpha iron, T Lu and YP Xu and XD Pan and HS Zhou and F Ding and ZS Yang and GJ Niu and GN Luo and XC Li and F Gao, JOURNAL OF NUCLEAR MATERIALS, 510, 219-228 (2018). (DOI: 10.1016/j.jnucmat.2018.08.018)

Effect of fission generated defects and porosity on thermo-mechanical properties of thorium dioxide, MJ Rahman and B Szpunar and JA Szpunar, JOURNAL OF NUCLEAR MATERIALS, 510, 19-26 (2018). (DOI: 10.1016/j.jnucmat.2018.07.049)

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Understanding thermally-activated glide of 1/2 < 110 >110 screw dislocations in UO2 – A molecular dynamics analysis, AV Lunev and SV Starikov and TN Aliev and VI Tseplyaev, INTERNATIONAL JOURNAL OF PLASTICITY, 110, 294-305 (2018). (DOI: 10.1016/j.ijplas.2018.07.003)

Load drop and hardness drop during nanoindentation on single-crystal copper investigated by molecular dynamics, L Deng and QT Liu and XY Wang and JJ Li, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 124, 743 (2018). (DOI: 10.1007/s00339-018-2146-8)

Coil-to-globule transition of thermo-responsive gamma-substituted poly (epsilon-caprolactone) in water: A molecular dynamics simulation study, A Koochaki and MR Moghbeli and SJ Nikkhah, CURRENT APPLIED PHYSICS, 18, 1313-1319 (2018). (DOI: 10.1016/j.cap.2018.07.011)

Shape Dependence of Resistance Force Exerted on an Obstacle Placed in a Gravity-Driven Granular Silo Flow, H Katsuragi and KA Reddy and K Endo, AICHE JOURNAL, 64, 3849-3856 (2018). (DOI: 10.1002/aic.16205)

Thermal annealing of graphite oxide under high pressure: An experimental and computational study, AF da Silva and AM Christmann and TMH Costa and AR Muniz and NM Balzaretti, CARBON, 139, 1035-1047 (2018). (DOI: 10.1016/j.carbon.2018.08.006)

The threshold displacement energy of buckminsterfullerene C-60 and formation of the endohedral defect fullerene He@C-59, MH Stockett and M Wolf and M Gatchell and HT Schmidt and H Zettergren and H Cederquist, CARBON, 139, 906-912 (2018). (DOI: 10.1016/j.carbon.2018.07.073)

Diamond nanothread-based 2D and 3D materials: Diamond nanomeshes and nanofoams, JFRV Silveira and AR Muniz, CARBON, 139, 789-800 (2018). (DOI: 10.1016/j.carbon.2018.07.021)

On the mechanical properties of novamene: A fully atomistic molecular dynamics and DFT investigation, EF Oliveira and PAD Autreto and CF Woellner and DS Galvao, CARBON, 139, 782-788 (2018). (DOI: 10.1016/j.carbon.2018.07.038)

Tuning micro-wrinkled graphene films for stretchable conductors of controllable electrical conductivity, CF Feng and ZF Yi and LF Dumee and FH She and Z Peng and WM Gao and LX Kong, CARBON, 139, 672-679 (2018). (DOI: 10.1016/j.carbon.2018.07.016)

Reducing lattice thermal conductivity in schwarzites via engineering the hybridized phonon modes, ZW Zhanga and SQ Hu and T Nakayama and J Chen and BW Li, CARBON, 139, 289-298 (2018). (DOI: 10.1016/j.carbon.2018.06.057)

Mesoscopic friction and network morphology control the mechanics and processing of carbon nanotube yarns, YZ Wang and H Xu and G Drozdov and T Dumitrica, CARBON, 139, 94-104 (2018). (DOI: 10.1016/j.carbon.2018.06.043)

Lattice thermal transport in superhard hexagonal diamond and wurtzite boron nitride: A comparative study with cubic diamond and cubic boron nitride, P Chakraborty and GP Xiong and L Cao and Y Wang, CARBON, 139, 85-93 (2018). (DOI: 10.1016/j.carbon.2018.06.025)

Impacts of environments on nanoscale wear behavior of graphene: Edge passivation vs. substrate pinning, YZ Qi and J Liu and YL Dong and XQ Feng and QY Li, CARBON, 139, 59-66 (2018). (DOI: 10.1016/j.carbon.2018.06.029)

Primary radiation damage on displacement cascades in UO2, ThO2 and (U0.5Th0.5)O-2, MJ Rahman and MWD Cooper and B Szpunar and JA Szpunar, COMPUTATIONAL MATERIALS SCIENCE, 154, 508-516 (2018). (DOI: 10.1016/j.commatsci.2018.08.024)

Friction and wear reduction via tuning nanoparticle shape under low humidity conditions: A nonequilibrium molecular dynamics simulation, JQ Shi and L Fang and K Sun, COMPUTATIONAL MATERIALS SCIENCE, 154, 499-507 (2018). (DOI: 10.1016/j.commatsci.2018.06.043)

The effect of layer thickness ratio on the plastic deformation mechanisms of nanoindented Ti/TiN nanolayered composite, W Yang and G Ayoub and I Salehinia and B Mansoor and H Zbib, COMPUTATIONAL MATERIALS SCIENCE, 154, 488-498 (2018). (DOI: 10.1016/j.commatsci.2018.08.021)

Molecular dynamics investigation of void evolution dynamics in single crystal iron at extreme strain rates, S Rawat and PM Raole, COMPUTATIONAL MATERIALS SCIENCE, 154, 393-404 (2018). (DOI: 10.1016/j.commatsci.2018.08.010)

A nanoscale rolling actuator system driven by strain gradient fields, PJ Chen and S Lv and Y Li and J Peng and CJ Wu and YG Yang, COMPUTATIONAL MATERIALS SCIENCE, 154, 380-392 (2018). (DOI: 10.1016/j.commatsci.2018.08.014)

A combined BCA-MD method with adaptive volume to simulate high-energy atomic-collision cascades in solids under irradiation, CJ Ortiz, COMPUTATIONAL MATERIALS SCIENCE, 154, 325-334 (2018). (DOI: 10.1016/j.commatsci.2018.07.058)

Study on failure mechanism of Cu-polyethylene-Cu sandwich structure by molecular dynamics simulation, CY Meng and LJ Liao and CG Huang, COMPUTATIONAL MATERIALS SCIENCE, 154, 315-324 (2018). (DOI: 10.1016/j.commatsci.2018.08.011)

Unusual temperature dependence of the solid-liquid interfacial free energy in the Cu-Zr system, JJ Hoyt and S Raman and N Ma and M Asta, COMPUTATIONAL MATERIALS SCIENCE, 154, 303-308 (2018). (DOI: 10.1016/j.commatsci.2018.07.050)

New interatomic potential for simulation of pure magnesium and magnesium hydrides, DE Smirnova and SV Starikov and AM Vlasova, COMPUTATIONAL MATERIALS SCIENCE, 154, 295-302 (2018). (DOI: 10.1016/j.commatsci.2018.07.051)

Understanding the structural, mechanical, thermal, and electronic properties of MgCa bulk metallic glasses by molecular dynamics simulation and density functional theory calculation, SP Ju and CC Yang, COMPUTATIONAL MATERIALS SCIENCE, 154, 256-265 (2018). (DOI: 10.1016/j.commatsci.2018.08.007)

Tensile and nanoindentation deformation of amorphous/crystalline nanolaminates: Effects of layer thickness and interface type, WR Jian and L Wang and XH Yao and SN Luo, COMPUTATIONAL MATERIALS SCIENCE, 154, 225-233 (2018). (DOI: 10.1016/j.commatsci.2018.07.054)

Hyperdynamics accelerated concurrent atomistic-continuum model for developing crack propagation models in elastic crystalline materials, S Chakraborty and S Ghosh, COMPUTATIONAL MATERIALS SCIENCE, 154, 212-224 (2018). (DOI: 10.1016/j.commatsci.2018.07.064)

Misfit dislocation networks in semi-coherent miscible phase boundaries: An example for U-Zr interfaces, EY Chen and R Dingreville and C Deo, COMPUTATIONAL MATERIALS SCIENCE, 154, 194-203 (2018). (DOI: 10.1016/j.commatsci.2018.07.065)

An atomic perspective on twin transmission in magnesium, Z Li and B Xu and W Liu, COMPUTATIONAL MATERIALS SCIENCE, 154, 147-151 (2018). (DOI: 10.1016/j.commatsci.2018.07.046)

Rotational behavior of a nanoring protected by argon, J Shi and YH Li and AQ Wang and K Cai, COMPUTATIONAL MATERIALS SCIENCE, 154, 132-137 (2018). (DOI: 10.1016/j.commatsci.2018.07.045)

Design and mechanical characterization of a novel carbon-based hybrid foam: A molecular dynamics study, U Degirmenci and M Kirca, COMPUTATIONAL MATERIALS SCIENCE, 154, 122-131 (2018). (DOI: 10.1016/j.commatsci.2018.06.039)

A two-class rotation transmission nanobearing driven by gigahertz rotary nanomotor, W Qiu and J Shi and Z Cao and JC Zhang and N Wei, COMPUTATIONAL MATERIALS SCIENCE, 154, 97-105 (2018). (DOI: 10.1016/j.commatsci.2018.07.030)

Atomistic modeling of the orientation-dependent pseudoelasticity in NiTi: Tension, compression, and bending, P Srinivasan and L Nicola and A Simone, COMPUTATIONAL MATERIALS SCIENCE, 154, 25-36 (2018). (DOI: 10.1016/j.commatsci.2018.07.028)

A reactive molecular dynamics simulation study to the disintegration of PVDF and its composite under the impact of a single silicon-oxygen cluster, B Yuan and FL Zeng and C Peng and YS Wang, COMPUTATIONAL MATERIALS SCIENCE, 154, 14-24 (2018). (DOI: 10.1016/j.commatsci.2018.07.033)

Phonon Transport of Zigzag/Armchair Graphene Superlattice Nanoribbons, JJ Liu and Y Liu and YH Jing and YF Gao and JQ Zhao and B Ouyang, INTERNATIONAL JOURNAL OF THERMOPHYSICS, 39, 125 (2018). (DOI: 10.1007/s10765-018-2448-2)

Multiscale modelling of thermal conductivity of carbon nanotube paraffin nanocomposites, A Vahedi and MHS Lahidjani and S Shakhesi, MATERIALS RESEARCH EXPRESS, 5, 115026 (2018). (DOI: 10.1088/2053-1591/aade72)

Structural and chemical insights into thermal transport for strained functionalised graphene: a molecular dynamics study, A Verma and A Parashar, MATERIALS RESEARCH EXPRESS, 5, 115605 (2018). (DOI: 10.1088/2053-1591/aade36)

Mechanical strength in hierarchically polycrystalline graphene with dislocation arrays-embedded grains, ZD Han and Q Shi and H Gong and ZS Zhang and JY Wu, MATERIALS RESEARCH EXPRESS, 5, 115019 (2018). (DOI: 10.1088/2053-1591/aadde0)

Atomistic Simulations of Length-Scale Effect of Bioinspired Brittle- Matrix Nanocomposite Models, S Mathiazhagan and S Anup, JOURNAL OF ENGINEERING MECHANICS, 144, 04018104 (2018). (DOI: 10.1061/(ASCE)EM.1943-7889.0001533)

Plasticization behavior in polymers of intrinsic microporosity (PIM-1): A simulation study from combined Monte Carlo and molecular dynamics, G Kupgan and AG Demidov and CM Colina, JOURNAL OF MEMBRANE SCIENCE, 565, 95-103 (2018). (DOI: 10.1016/j.memsci.2018.08.004)

Comparing short-range and medium-range ordering in Cu-Zr and Ni-Zr metallic glasses – Correlation between structure and glass form ability, M Ghaemi and R Tavakoli and A Foroughi, JOURNAL OF NON- CRYSTALLINE SOLIDS, 499, 227-236 (2018). (DOI: 10.1016/j.jnoncrysol.2018.07.038)

Massively parallel symplectic algorithm for coupled magnetic spin dynamics and molecular dynamics, J Tranchida and SJ Plimpton and P Thibaudeau and AP Thompson, JOURNAL OF COMPUTATIONAL PHYSICS, 372, 406-425 (2018). (DOI: 10.1016/j.jcp.2018.06.042)

MD-based estimates of enhanced load transfer in graphene/metal nanocomposites through Ni coating, A Montazeri and B Panahi, APPLIED SURFACE SCIENCE, 457, 1072-1080 (2018). (DOI: 10.1016/j.apsusc.2018.07.038)

Dissociation behavior of water molecules on defect-free and defective rutile TiO2 (101) surfaces, S Malali and M Foroutan, APPLIED SURFACE SCIENCE, 457, 295-302 (2018). (DOI: 10.1016/j.apsusc.2018.06.275)

Interplay of confinement and density on the heat transfer characteristics of nanoscale-confined gas, R Rabani and G Heidarinejad and J Harting and E Shirani, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 126, 331-341 (2018). (DOI: 10.1016/j.ijheatmasstransfer.2018.05.028)

Mechanical behaviors of T-carbon: A molecular dynamics study, LC Bai and PP Sun and B Liu and ZS Liu and K Zhou, CARBON, 138, 357-362 (2018). (DOI: 10.1016/j.carbon.2018.07.046)

An order reduction method for single-walled carbon nanotubes with multi-vacancy defects, RB Hudson and A Sinha, CARBON, 138, 81-89 (2018). (DOI: 10.1016/j.carbon.2018.05.037)

Spreading and orientation of silver nano-drops over a flat graphene substrate: An atomistic investigation, S Kumar, CARBON, 138, 26-41 (2018). (DOI: 10.1016/j.carbon.2018.05.057)

Propagation and dissipation of elasto-plastic stress waves in two dimensional ordered granular media, RF Waymel and EH Wang and A Awasthi and PH Geubelle and J Lambros, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 120, 117-131 (2018). (DOI: 10.1016/j.jmps.2017.11.007)

Phase field crystal modeling of grain boundary structures and growth in polycrystalline graphene, JY Li and B Ni and T Zhang and HJ Gao, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 120, 36-48 (2018). (DOI: 10.1016/j.jmps.2017.12.013)

A molecular dynamics study on thermal and rheological properties of BNNS-epoxy nanocomposites, Z Liu and JH Li and C Zhou and WH Zhu, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 126, 353-362 (2018). (DOI: 10.1016/j.ijheatmasstransfer.2018.05.149)

Region selectivity of nanometer scale crystallization behavior in metallic glass, S Guo and M Wang and YY Zhang and X Lin and WD Huang, JOURNAL OF MATERIALS SCIENCE, 53, 15643-15649 (2018). (DOI: 10.1007/s10853-018-2653-1)

The plausibility of < c plus a > dislocation slip on -12-11 planes in Mg, JD Zhang and Y Zhang and JA El-Awady and YZ Tang, SCRIPTA MATERIALIA, 156, 19-22 (2018). (DOI: 10.1016/j.scriptamat.2018.07.007)

Nanoindentation and nanoscratching of a ferrite/austenite iron bi- crystal: An atomistic study, AT AlMotasem and M Posselt and J Bergstrom, TRIBOLOGY INTERNATIONAL, 127, 231-239 (2018). (DOI: 10.1016/j.triboint.2018.06.017)

Molecular dynamics simulation of cylindrical Richtmyer-Meshkov instability, ZH Wu and SH Huang and JC Ding and WR Wang and XS Luo, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 61, 114712 (2018). (DOI: 10.1007/s11433-018-9252-0)

Structure-Property of Lithium-Sulfur Nanoparticles via Molecular Dynamics Simulation, Y Li and NA Romero and KC Lau, ACS APPLIED MATERIALS & INTERFACES, 10, 37575-37585 (2018). (DOI: 10.1021/acsami.8b09128)

Characterization of Mechanical Degradation in Perfluoropolyether Film for Its Application to Antifingerprint Coatings, K Min and J Han and B Park and E Cho, ACS APPLIED MATERIALS & INTERFACES, 10, 37498-37506 (2018). (DOI: 10.1021/acsami.8b13159)

Confined Structures and Selective Mass Transport of Organic Liquids in Graphene Nanochannels, SP Jiao and K Zhou and MM Wu and C Li and XL Cao and L Zhang and ZP Xu, ACS APPLIED MATERIALS & INTERFACES, 10, 37014-37022 (2018). (DOI: 10.1021/acsami.8b12871)

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The effect of structural asymmetry on thermal rectification in nanostructures, XM Yang and JX Xu and SH Wu and DP Yu and BY Cao, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 435305 (2018). (DOI: 10.1088/1361-648X/aae3b9)

Lubricity of graphene on rough Au surfaces, Z Wang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 51, 435301 (2018). (DOI: 10.1088/1361-6463/aadfcb)

Molecular dynamics study of the effect of point defects on the stress at the Si/Ge interface, X Chen and J Zhang and L Han and ZH Tang, APPLIED SURFACE SCIENCE, 456, 43-48 (2018). (DOI: 10.1016/j.apsusc.2018.06.098)

Colloidal Stability of Apolar Nanoparticles: Role of Ligand Length, D Monego and T Kister and N Kirkwood and P Mulvaney and A Widmer-Cooper and T Kraus, LANGMUIR, 34, 12982-12989 (2018). (DOI: 10.1021/acs.langmuir.8b02883)

Molecular Dynamics Simulations of Surface and Interfacial Tension of Graft Polymer Melts, M Jacobs and H Liang and B Pugnet and AV Dobrynin, LANGMUIR, 34, 12974-12981 (2018). (DOI: 10.1021/acs.langmuir.8b02876)

Study of Short-Chain Alcohol and Alcohol-Water Adsorption in MEL and MFI Zeolites, P Gomez-Alvarez and EG Noya and E Lomba and S Valencia and J Pires, LANGMUIR, 34, 12739-12750 (2018). (DOI: 10.1021/acs.langmuir.8b02326)

Origin of radiation resistance in multi-principal element alloys, HS Do and BJ Lee, SCIENTIFIC REPORTS, 8, 16015 (2018). (DOI: 10.1038/s41598-018-34486-5)

Evolution of local atomic structures during rapid solidification of liquid metal W, DD Wen and YH Deng and XY Dai and ZA Tian and YF Mo and P Peng, MODERN PHYSICS LETTERS B, 32, 1850368 (2018). (DOI: 10.1142/S0217984918503682)

Microrotor of a chain-grafted colloidal disk immersed in the active bath: The impact of particle concentration, grafting density, and chain rigidity, C Wang and HS Li and YQ Ma and WD Tian and K Chen, JOURNAL OF CHEMICAL PHYSICS, 149, 164902 (2018). (DOI: 10.1063/1.5051467)

Communication: A comparison between the solution properties of knotted ring and star polymers, F Vargas-Lara and BAP Betancourt and JF Douglas, JOURNAL OF CHEMICAL PHYSICS, 149, 161101 (2018). (DOI: 10.1063/1.5048937)

Uniaxial-deformation behavior of ice I-h as described by the TIP4P/Ice and mW water models, PA Santos-Florez and CJ Ruestes and M de Koning, JOURNAL OF CHEMICAL PHYSICS, 149, 164711 (2018). (DOI: 10.1063/1.5048517)

Impact of ion content and electric field on mechanical properties of coarse-grained ionomers, J Sampath and LM Hall, JOURNAL OF CHEMICAL PHYSICS, 149, 163313 (2018). (DOI: 10.1063/1.5029260)

Nucleation instability in supercooled Cu-Zr-Al glass-forming liquids, RE Ryltsev and BA Klumov and NM Chtchelkatchev and KY Shunyaev, JOURNAL OF CHEMICAL PHYSICS, 149, 164502 (2018). (DOI: 10.1063/1.5054631)

The activation energy for water reorientation differs between IR pump- probe and NMR measurements, ZA Piskulich and WH Thompson, JOURNAL OF CHEMICAL PHYSICS, 149, 164504 (2018). (DOI: 10.1063/1.5050203)

Interfacial properties of polymeric complex coacervates from simulation and theory, TK Lytle and AJ Salazar and CE Sing, JOURNAL OF CHEMICAL PHYSICS, 149, 163315 (2018). (DOI: 10.1063/1.5029934)

Single molecule electrophoresis of star polymers through nanopores: Simulations, HH Katkar and M Muthukumar, JOURNAL OF CHEMICAL PHYSICS, 149, 163306 (2018). (DOI: 10.1063/1.5029980)

Graphene-induced tuning of the d-spacing of graphene oxide composite nanofiltration membranes for frictionless capillary action-induced enhancement of water permeability, WS Hung and TJ Lin and YH Chiao and A Sengupta and YC Hsiao and SR Wickramasinghe and CC Hu and KR Lee and JY Lai, JOURNAL OF MATERIALS CHEMISTRY A, 6, 19445-19454 (2018). (DOI: 10.1039/c8ta08155g)

Intermetallic formation at deeply supercooled Ni/Al multilayer interfaces: A molecular dynamics study, P Yi and ML Falk and TP Weihs, JOURNAL OF APPLIED PHYSICS, 124, 165303 (2018). (DOI: 10.1063/1.5048911)

Breakdown of Hooke’s law at the nanoscale-2D material-based nanosprings, HF Zhan and G Zhang and CH Yang and YT Gu, NANOSCALE, 10 (2018). (DOI: 10.1039/c8nr04882g)

Machine learning and artificial neural network prediction of interfacial thermal resistance between graphene and hexagonal boron nitride, H Yang and ZT Zhang and JC Zhang and XC Zeng, NANOSCALE, 10, 19092-19099 (2018). (DOI: 10.1039/c8nr05703f)

Accurate control of the covalent functionalization of single-walled carbon nanotubes for the electro-enzymatically controlled oxidation of biomolecules, N Allali and V Urbanova and M Etienne and X Devaux and M Mallet and B Vigolo and JJ Adjizian and CP Ewels and S Oberg and AV Soldatov and E McRae and Y Fort and M Dossot and V Mamane, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 9, 2750-2762 (2018). (DOI: 10.3762/bjnano.9.257)

Active dumbbells: Dynamics and morphology in the coexisting region, I Petrelli and P Digregorio and LF Cugliandolo and G Gonnella and A Suma, EUROPEAN PHYSICAL JOURNAL E, 41, 128 (2018). (DOI: 10.1140/epje/i2018-11739-y)

Influence of Silicon on the Detonation Performance of Energetic Materials from First-Principles Molecular Dynamics Simulations, DZ Guo and DZ Guo and FL Huang and Q An, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 24481-24487 (2018). (DOI: 10.1021/acs.jpcc.8b08305)

Salt-Induced Phase Separation of Water and Cyclohexane within a Kaolinite Nanopore: A Molecular Dynamics Study, MH Anvari and P Choi, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 24215-24225 (2018). (DOI: 10.1021/acs.jpcc.8b09615)

Composition Screening of Lithium- and Sodium-Rich Anti-Perovskites for Fast-Conducting Solid Electrolytes, JA Dawson and HR Chen and MS Islam, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 23978-23984 (2018). (DOI: 10.1021/acs.jpcc.8b08208)

Capacitive Performance of Water-in-Salt Electrolytes in Supercapacitors: A Simulation Study, ZJ Li and G Jeanmairet and T Mendez-Morales and B Rotenberg and M Salanne, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 23917-23924 (2018). (DOI: 10.1021/acs.jpcc.8b07557)

Grand Canonical Monte Carlo Simulations on Phase Equilibria of Methane, Carbon Dioxide, and Their Mixture Hydrates, NX Qiu and XJ Bai and NR Sun and XH Yu and LB Yang and YJ Li and MH Yang and Q Huang and SY Du, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 9724-9737 (2018). (DOI: 10.1021/acs.jpcb.8b04551)

Combining In Silico Design and Biomimetic Assembly: A New Approach for Developing High-Performance Dynamic Responsive Bio-Nanomaterials, SJ Ling and K Jin and Z Qin and CM Li and K Zheng and YY Zhao and Q Wang and DL Kaplan and MJ Buehler, ADVANCED MATERIALS, 30, 1802306 (2018). (DOI: 10.1002/adma.201802306)

Insights into the static friction behavior of Ni-based superalloys, P Stoyanov and L Dawag and WJ Joost and DG Goberman and S Ivory, SURFACE & COATINGS TECHNOLOGY, 352, 634-641 (2018). (DOI: 10.1016/j.surfcoat.2018.05.094)

Thermodynamics of 1-ethyl-3-methylimidazolium methylsulfate co-solvent mixtures using molecular dynamics simulation, SRP Bandlamudi and KM Benjamin, FLUID PHASE EQUILIBRIA, 474, 50-59 (2018). (DOI: 10.1016/j.fluid.2018.05.027)

Atomistic Dynamics Investigation of the Thermomechanical Properties and Li Diffusion Kinetics in psi-Graphene for LIB Anode Material, S Thomas and EB Nam and SU Lee, ACS APPLIED MATERIALS & INTERFACES, 10, 36240-36248 (2018). (DOI: 10.1021/acsami.8b11476)

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Molecular dynamics simulation of polymer-coupled ion transport in the crystalline polymer electrolyte poly(ethylene oxide)(3):NaI, R Cheerla and M Krishnan, POLYMER, 155, 136-145 (2018). (DOI: 10.1016/j.polymer.2018.09.024)

Deformation criterion for face-centered-cubic metal nanowires, HK Kim and SH Kim and JP Ahn and JC Lee, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 736, 431-437 (2018). (DOI: 10.1016/j.msea.2018.08.108)

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How Hydrophobic Hydration Destabilizes Surfactant Micelles at Low Temperature: A Coarse-Grained Simulation Study, GS Custer and HC Xu and S Matysiak and P Das, LANGMUIR, 34, 12590-12599 (2018). (DOI: 10.1021/acs.langmuir.8b01994)

Telluride-Based Atomically Thin Layers of Ternary Two-Dimensional Transition Metal Dichalcogenide Alloys, A Apte and A Krishnamoorthy and JA Hachtel and S Susarla and JC Idrobo and A Nakano and RK Kalia and P Vashishta and CS Tiwary and PM Ajayan, CHEMISTRY OF MATERIALS, 30, 7262-7268 (2018). (DOI: 10.1021/acs.chemmater.8b03444)

Achieving Self-Stiffening and Laser Healing by Interconnecting Graphene Oxide Sheets with Amine-Functionalized Ovalbumin, PS Owuor and T Tsafack and S Schara and H Hwang and S Jung and RV Salvatierra and T Li and S Susarla and MQ Ren and BQ Wei and R Vajtai and JM Tour and J Lou and CS Tiwary and PM Ajayan, ADVANCED MATERIALS INTERFACES, 5, 1800932 (2018). (DOI: 10.1002/admi.201800932)

Machine learning determination of atomic dynamics at grain boundaries, TA Sharp and SL Thomas and ED Cubuk and SS Schoenholz and DJ Srolovitz and AJ Liu, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 115, 10943-10947 (2018). (DOI: 10.1073/pnas.1807176115)

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Nontrivial tensile behavior of rutile TiO2 nanowires: a molecular dynamics study, MA Mostaan and J Davoodi and H Alizadeh and M Yarifard, EUROPEAN PHYSICAL JOURNAL B, 91, 260 (2018). (DOI: 10.1140/epjb/e2018-90330-3)

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Bayesian calibration of force-fields from experimental data: TIP4P water, R Dutta and ZF Brotzakis and A Mira, JOURNAL OF CHEMICAL PHYSICS, 149, 154110 (2018). (DOI: 10.1063/1.5030950)

Adhesion of carbon nanotubes on elastic substrates with finite thickness, XB Yuan and YS Wang, JOURNAL OF APPLIED PHYSICS, 124, 155306 (2018). (DOI: 10.1063/1.5048240)

Compressing liquid nanofoam systems: liquid infiltration or nanopore deformation?, Y Zhang and MZ Li and Y Gao and BX Xu and WY Lu, NANOSCALE, 10 (2018). (DOI: 10.1039/c8nr04233k)

Molecules on rails: friction anisotropy and preferential sliding directions of organic nanocrystallites on two-dimensional materials, B Vasic and I Stankovic and A Matkovic and M Kratzer and C Ganser and R Gajic and C Teichert, NANOSCALE, 10, 18835-18845 (2018). (DOI: 10.1039/c8nr04865g)

Extraordinary improvement of ablation resistance of carbon/phenolic composites reinforced with low loading of graphene oxide, YY Ma and Y Yang and CX Lu and XD Wen and XC Liu and K Lu and SJ Wu and QX Liu, COMPOSITES SCIENCE AND TECHNOLOGY, 167, 53-61 (2018). (DOI: 10.1016/j.compscitech.2018.07.026)

Investigation of water-oil separation via graphene oxide membranes: A molecular dynamics study, M Foroutan and H Zahedi and E Soleimani, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 555, 201-208 (2018). (DOI: 10.1016/j.colsurfa.2018.07.002)

Molecular dynamics study of defect and dislocation behaviors during tensile deformation of copper-silver core-shell nanowires with varying core diameter and shell thickness, J Sarkar and DK Das, JOURNAL OF NANOPARTICLE RESEARCH, 20, 272 (2018). (DOI: 10.1007/s11051-018-4386-0)

Methane Adsorption and Self-Diffusion in Shale Kerogen and Slit Nanopores by Molecular Simulations, S Tesson and A Firoozabadi, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 23528-23542 (2018). (DOI: 10.1021/acs.jpcc.8b07123)

Si/C/H ReaxFF Reactive Potential for Silicon Surfaces Grafted with Organic Molecules, FA Soria and WW Zhang and PA Paredes-Olivera and ACT van Duin and EM Patrito, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 23515-23527 (2018). (DOI: 10.1021/acs.jpcc.8b07075)

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Enabling Computational Design of ZIFs Using ReaxFF, YJ Yang and YK Shin and SC Li and TD Bennett and ACT van Duin and JC Mauro, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 9616-9624 (2018). (DOI: 10.1021/acs.jpcb.8b08094)

Comparative Role of Chain Scission and Solvation in the Biodegradation of Polylactic Acid (PLA), A Alex and NK Ilango and P Ghosh, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 9516-9526 (2018). (DOI: 10.1021/acs.jpcb.8b07930)

Spectrum of structure for jammed and unjammed soft disks, AT Chieco and M Zu and AJ Liu and N Xu and DJ Durian, PHYSICAL REVIEW E, 98, 042606 (2018). (DOI: 10.1103/PhysRevE.98.042606)

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Insights into the Cooperative Nature of ATP Hydrolysis in Actin Filaments, HH Katkar and A Davtyan and AEP Durumeric and GM Hocky and AC Schramm and EM De La Cruz and GA Voth, BIOPHYSICAL JOURNAL, 115, 1589-1602 (2018). (DOI: 10.1016/j.bpj.2018.08.034)

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The effect of CaO(MgO) on the structure and properties of aluminosilicate system by molecular dynamics simulation, CH Jiang and KJ Li and JL Zhang and QH Qin and ZJ Liu and W Liang and MM Sun and ZM Wang, JOURNAL OF MOLECULAR LIQUIDS, 268, 762-769 (2018). (DOI: 10.1016/j.molliq.2018.07.123)

Structure and kinetics of water in highly confined conditions: A molecular dynamics simulation study, AK Giri and F Teixeira and MNDS Cordeiro, JOURNAL OF MOLECULAR LIQUIDS, 268, 625-636 (2018). (DOI: 10.1016/j.molliq.2018.07.083)

Viscosity of Ar-Cu nanofluids by molecular dynamics simulations: Effects of nanoparticle content, temperature and potential interaction, S Zeroual and H Loulijat and E Achehal and P Estelle and A Hasnaoui and S Ouaskit, JOURNAL OF MOLECULAR LIQUIDS, 268, 490-496 (2018). (DOI: 10.1016/j.molliq.2018.07.090)

Quantum mechanical studies of full-shell noble metal nanoclusters in water, XL Xia and YZ Shao, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 118, e25709 (2018). (DOI: 10.1002/qua.25709)

Understanding the mechanism of diffuse phonon scattering at disordered surfaces by atomistic wave-packet investigation, C Shao and QY Rong and NB Li and H Bao, PHYSICAL REVIEW B, 98, 155418 (2018). (DOI: 10.1103/PhysRevB.98.155418)

Structure-property orientation relationship of a gamma/alpha(2)/Ti5Si3 in as-cast Ti-45Al-2Nb-0.7Cr-0.3Si intermetallic alloy, MN Mathabathe and AS Bolokang and G Govender and RJ Mostert and CW Siyasiya, JOURNAL OF ALLOYS AND COMPOUNDS, 765, 690-699 (2018). (DOI: 10.1016/j.jallcom.2018.06.265)

Self-healing mechanism of irradiation defects in nickel-graphene nanocomposite: An energetic and kinetic perspective, H Huang and XB Tang and FD Chen and F Gao and Q Peng and LL Ji and XY Sun, JOURNAL OF ALLOYS AND COMPOUNDS, 765, 253-263 (2018). (DOI: 10.1016/j.jallcom.2018.06.162)

Metallic glass nanolaminates with shape memory alloys, D Sopu and K Albe and J Eckert, ACTA MATERIALIA, 159, 344-351 (2018). (DOI: 10.1016/j.actamat.2018.08.034)

Orientation dependent spall strength of tantalum single crystals, EN Hahn and SJ Fensin and TC Germann and GT Gray, ACTA MATERIALIA, 159, 241-248 (2018). (DOI: 10.1016/j.actamat.2018.07.073)

Formation of helium-bubble networks in tungsten, L Sandoval and D Perez and BP Uberuaga and AF Voter, ACTA MATERIALIA, 159, 46-50 (2018). (DOI: 10.1016/j.actamat.2018.07.075)

An atomistic study on the mechanical behavior of bamboo cell wall constituents, HL Hao and LH Tam and Y Lu and D Lau, COMPOSITES PART B-ENGINEERING, 151, 222-231 (2018). (DOI: 10.1016/j.compositesb.2018.05.046)

Nanoporous gold reinforced with carbon based nanomaterials: A molecular dynamics study, DE Gulmez and YO Yildiz and M Kirca, COMPOSITES PART B-ENGINEERING, 151, 62-70 (2018). (DOI: 10.1016/j.compositesb.2018.06.006)

Atomistic simulations of the effect of Zr addition on the microstructure and plastic deformation of nanocrystalline copper, K Zhou and T Zhang and B Liu and YJ Yao, PHYSICA B-CONDENSED MATTER, 547, 33-37 (2018). (DOI: 10.1016/j.physb.2018.07.031)

On the comparison of interrupted and continuous creep behaviour of nanocrystalline copper: A molecular dynamics approach, S Pal and S Mishra and M Meraj and AK Mondal and BC Ray, MATERIALS LETTERS, 229, 256-260 (2018). (DOI: 10.1016/j.matlet.2018.07.032)

Local chemical ordering within the incubation period as a trigger for nanocrystallization of a highly supercooled Ti-based liquid, Z Wang and CL Chen and SV Ketov and K Akagi and AA Tsarkov and Y Ikuhara and DV Louzguine-Luzgin, MATERIALS & DESIGN, 156, 504-513 (2018). (DOI: 10.1016/j.matdes.2018.07.013)

Thermal and tensile properties of diamondene at finite temperature: A molecular dynamics study, J Shi and K Cai and YM Xie, MATERIALS & DESIGN, 156, 125-134 (2018). (DOI: 10.1016/j.matdes.2018.06.046)

A new transferable interatomic potential for molecular dynamics simulations of borosilicate glasses, MY Wang and NMA Krishnan and B Wang and MM Smedskjaer and JC Mauro and M Bauchy, JOURNAL OF NON- CRYSTALLINE SOLIDS, 498, 294-304 (2018). (DOI: 10.1016/j.noncrysol.2018.04.063)

Fracture of silica aerogels: An all-atom simulation study, SP Patil and A Rege and M Itskov and B Markert, JOURNAL OF NON-CRYSTALLINE SOLIDS, 498, 125-129 (2018). (DOI: 10.1016/j.jnoncrysol.2018.06.005)

Molecular dynamics simulation of a water nano-droplet on graphene oxide surface at high temperature: Evaporation or spreading?, H Zahedi and M Foroutan, APPLIED SURFACE SCIENCE, 455, 789-794 (2018). (DOI: 10.1016/j.apsusc.2018.06.046)

Molecular dynamics research on ultra-high-speed grinding mechanism of monocrystalline nickel, J Ren and MR Hao and M Lv and SY Wang and BY Zhu, APPLIED SURFACE SCIENCE, 455, 629-634 (2018). (DOI: 10.1016/j.apsusc.2018.06.042)

A numerical study on the material removal and phase transformation in the nanometric cutting of silicon, JS Wang and XD Zhang and FZ Fang and RT Chen, APPLIED SURFACE SCIENCE, 455, 608-615 (2018). (DOI: 10.1016/j.apsusc.2018.05.091)

Molecular dynamics simulations of the polymer/amine functionalized single-walled carbon nanotubes interactions, R Ansari and S Rouhi and S Ajori, APPLIED SURFACE SCIENCE, 455, 171-180 (2018). (DOI: 10.1016/j.apsusc.2018.04.133)

Model interatomic potentials and lattice strain in a high-entropy alloy, D Farkas and A Caro, JOURNAL OF MATERIALS RESEARCH, 33, 3218-3225 (2018). (DOI: 10.1557/jmr.2018.245)

Surface energy-driven ex situ hierarchical assembly of low-dimensional nanomaterials on graphene aerogels: a versatile strategy, L Pan and PY Gao and E Tervoort and AM Tartakovsky and M Niederberger, JOURNAL OF MATERIALS CHEMISTRY A, 6, 18551-18560 (2018). (DOI: 10.1039/c8ta07338d)

Enormous suppression of phonon transport in silicon nanowires with five-fold twin boundary, YF Gao and YG Zhou and M Hu, JOURNAL OF MATERIALS CHEMISTRY A, 6, 18533-18542 (2018). (DOI: 10.1039/c8ta07161f)

Modulation of thermal conductivity in single-walled carbon nanotubes by fullerene encapsulation: enhancement or reduction?, J Wan and JW Jiang, NANOSCALE, 10, 18249-18256 (2018). (DOI: 10.1039/c8nr05188g)

Self-scrolling MoS2 metallic wires, ZG Wang and HH Wu and Q Li and F Besenbacher and XC Zeng and MD Dong, NANOSCALE, 10, 18178-18185 (2018). (DOI: 10.1039/c8nr04611e)

Structure, orientation, and dynamics of water-soluble ions adsorbed to basal surfaces of calcium monosulfoaluminate hydrates, S Hajilar and B Shafei, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 24681-24694 (2018). (DOI: 10.1039/c8cp03872d)

Heat transport in pristine and polycrystalline single-layer hexagonal boron nitride, HK Dong and P Hirvonen and ZY Fan and T Ala-Nissila, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 24602-24612 (2018). (DOI: 10.1039/c8cp05159c)

Quantifying structural dynamic heterogeneity in a dense two-dimensional equilibrium liquid, T Das and JF Douglas, JOURNAL OF CHEMICAL PHYSICS, 149, 144504 (2018). (DOI: 10.1063/1.5037282)

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Directional and angular locking in the driven motion of Au islands on MoS2, F Trillitzsch and R Guerra and A Janas and N Manini and F Krok and E Gnecco, PHYSICAL REVIEW B, 98, 165417 (2018). (DOI: 10.1103/PhysRevB.98.165417)

Systematic investigation of the deformation mechanisms of a gamma-TiAl single crystal, B Jeong and J Kim and T Lee and SW Kim and S Ryu, SCIENTIFIC REPORTS, 8, 15200 (2018). (DOI: 10.1038/s41598-018-33377-z)

The solute rejection of a nanoslit in osmosis, XK Liu and LS Shu and YJ Li and BX Yang and SP Jin, CHEMICAL ENGINEERING SCIENCE, 188, 112-120 (2018). (DOI: 10.1016/j.ces.2018.04.066)

Polymorphism and melt in high-pressure tantalum. II. Orthorhombic phases, JB Haskins and JA Moriarty, PHYSICAL REVIEW B, 98, 144107 (2018). (DOI: 10.1103/PhysRevB.98.144107)

Grain Boundary Plays a Key Role in Carbon Diffusion in Carbon Irons Revealed by a ReaxFF Study, K Lu and CF Huo and YR He and JQ Yin and JJ Liu and Q Peng and WP Guo and Y Yang and YW Li and XD Wen, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 23191-23199 (2018). (DOI: 10.1021/acs.jpcc.8b07650)

Ion at Air-Water Interface Enhances Capillary Wave Fluctuations: Energetics of Ion Adsorption, YB Wang and S Sinha and PR Desai and HY Jing and S Das, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 140, 12853-12861 (2018). (DOI: 10.1021/jacs.8b06205)

Effects of Flange Adsorption Affinity and Membrane Porosity on Interfacial Resistance in Carbon Nanotube Membranes, L Liu and D Nicholson and SK Bhatia, ACS APPLIED MATERIALS & INTERFACES, 10, 34706-34717 (2018). (DOI: 10.1021/acsami.8b08886)

Improving the performance of pressure sensitive adhesives by tuning the crosslinking density and locations, K Jin and DL Barreiro and FJ Martin-Martinez and Z Qin and M Hamm and CW Paul and MJ Buehler, POLYMER, 154, 164-171 (2018). (DOI: 10.1016/j.polymer.2018.08.065)

Two-dimensional scattering patterns and stress-strain relation of elongated clay nano composite gels: Molecular dynamics simulation analysis, K Hagita and Y Shudo and M Shibayama, POLYMER, 154, 62-79 (2018). (DOI: 10.1016/j.polymer.2018.08.047)

Polymer Topology Effects on Dynamics of Comb Polymer Melts, S Wijesinghe and D Perahia and GS Grest, MACROMOLECULES, 51, 7621-7628 (2018). (DOI: 10.1021/acs.macromol.8b01449)

Molecular Dynamics Simulation and PRISM Theory Study of Assembly in Solutions of Amphiphilic Bottlebrush Block Copolymers, I Lyubimov and MG Wessels and A Jayaraman, MACROMOLECULES, 51, 7586-7599 (2018). (DOI: 10.1021/acs.macromol.8b01535)

Phase Transition in Monolayer Water Confined in Janus Nanopore, H Kumar and C Dasgupta and PK Maiti, LANGMUIR, 34, 12199-12205 (2018). (DOI: 10.1021/acs.langmuir.8b02147)

Nanoscale coherent interface strengthening of Mg alloys, QM Peng and BC Ge and H Fu and Y Sun and Q Zu and JY Huang, NANOSCALE, 10, 18028-18035 (2018). (DOI: 10.1039/c8nr04805c)

What causes the anomalous aggregation in pluronic aqueous solutions?, KC Shih and ZQ Shen and Y Li and M Kroger and SY Chang and Y Liu and MP Nieh and HM Lai, SOFT MATTER, 14, 7653-7663 (2018). (DOI: 10.1039/c8sm01096j)

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Polytetrahedral structure and glass-forming ability of simulated Ni-Zr alloys, BA Klumov and RE Ryltsev and NM Chtchelkatchev, JOURNAL OF CHEMICAL PHYSICS, 149, 134501 (2018). (DOI: 10.1063/1.5041325)

Influence of interface structure on nanoindentation behavior of Cu/Ni multilayer film: Atomic scale simulation, R Li and T Liu and X Chen and SC Chen and YH Fu and L Liu, ACTA PHYSICA SINICA, 67, 190202 (2018). (DOI: 10.7498/aps.67.20180958)

Nickel nanoparticles set a new record of strength, A Sharma and J Hickman and N Gazit and E Rabkin and Y Mishin, NATURE COMMUNICATIONS, 9, 4102 (2018). (DOI: 10.1038/s41467-018-06575-6)

Grain Boundary Sliding and Amorphization are Responsible for the Reverse Hall-Petch Relation in Superhard Nanocrystalline Boron Carbide, DZ Guo and SX Song and RC Luo and WA Goddard and MW Chen and KM Reddy and Q An, PHYSICAL REVIEW LETTERS, 121, 145504 (2018). (DOI: 10.1103/PhysRevLett.121.145504)

Two-Channel Thermal Transport in Ordered-Disordered Superionic Ag2Te and Its Traditionally Contradictory Enhancement by Nanotwin Boundary, BY Wu and YG Zhou and M Hu, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 5704-5709 (2018). (DOI: 10.1021/acs.jpclett.8b02542)

Interfacial Thermal Conductance and Thermal Rectification of Hexagonal BCnN/Graphene In-Plane Heterojunctions, YY Zhang and QX Pei and CM Wang and CH Yang and YW Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 22783-22789 (2018). (DOI: 10.1021/acs.jpcc.8b08015)

Graphyne Nanotubes: Materials with Ultralow Phonon Mean Free Path and Strong Optical Phonon Scattering for Thermoelectric Applications, A Reihani and A Soleimani and S Kargar and V Sundararaghavan and A Ramazani, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 22688-22698 (2018). (DOI: 10.1021/acs.jpcc.8b05898)

Understanding the Enhancement of Ionic Transport in Heterogeneously Doped Zirconia by Heterointerface Engineering, ME Kilic and A Soon, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 22374-22388 (2018). (DOI: 10.1021/acs.jpcc.8b05111)

SAFT-gamma Force Field for the Simulation of Molecular Fluids. 5. Hetero-Group Coarse-Grained Models of Linear Alkanes and the Importance of Intramolecular Interactions, S Rahman and O Lobanova and G Jimenez- Serratos and C Braga and V Raptis and EA Muller and G Jackson and C Avendano and A Galindo, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 9161-9177 (2018). (DOI: 10.1021/acs.jpcb.8b04095)

Possible origin of beta-relaxation in amorphous metal alloys from atomic-mass differences of the constituents, BY Cui and Z Evenson and BB Fan and MZ Li and WH Wang and A Zaccone, PHYSICAL REVIEW B, 98, 144201 (2018). (DOI: 10.1103/PhysRevB.98.144201)

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High-throughput assessment of vacancy formation and surface energies of materials using classical force-fields, K Choudhary and AJ Biacchi and S Ghosh and L Hale and ARH Walker and F Tavazza, JOURNAL OF PHYSICS- CONDENSED MATTER, 30, 395901 (2018). (DOI: 10.1088/1361-648X/aadaff)

Nanoscale Structure and Dynamics of Water on Pt and Cu Surfaces from MD Simulations, AC Antony and T Liang and SB Sinnott, LANGMUIR, 34, 11905-11911 (2018). (DOI: 10.1021/acs.langmuir.8b02315)

Dynamics of Nanodroplets on Vibrating Surfaces, R Pillai and MK Borg and JM Reese, LANGMUIR, 34, 11898-11904 (2018). (DOI: 10.1021/acs.langmuir.8b02066)

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Relation between single-molecule properties and phase behavior of intrinsically disordered proteins, GL Dignon and WW Zheng and RB Best and YC Kim and J Mittal, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 115, 9929-9934 (2018). (DOI: 10.1073/pnas.1804177115)

Confidence Analysis of DEER Data and Its Structural Interpretation with Ensemble-Biased Metadynamics, EJ Hustedt and F Marinelli and RA Stein and JD Faraldo-Gomez and HS Mchaourab, BIOPHYSICAL JOURNAL, 115, 1200-1216 (2018). (DOI: 10.1016/j.bpj.2018.08.008)

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Rebuilding the Strain Hardening at a Large Strain in Twinned Au Nanowires, JP Sun and J Han and ZQ Yang and H Liu and D Song and AB Ma and L Fang, NANOMATERIALS, 8, 848 (2018). (DOI: 10.3390/nano8100848)

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Wetting Transitions of Liquid Gallium Film on Nanopillar-Decorated Graphene Surfaces, JJ Wang and T Li and YF Li and YR Duan and YY Jiang and H Arandiyan and H Li, MOLECULES, 23, 2407 (2018). (DOI: 10.3390/molecules23102407)

Accurate interatomic force field for molecular dynamics simulation by hybridizing classical and machine learning potentials, P Wang and YC Shao and HT Wang and W Yang, EXTREME MECHANICS LETTERS, 24, 1-5 (2018). (DOI: 10.1016/j.eml.2018.08.002)

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Atomistic Investigation on Diffusion Welding between Stainless Steel and Pure Ni Based on Molecular Dynamics Simulation, YQ Zhang and SY Jiang, MATERIALS, 11, 1957 (2018). (DOI: 10.3390/ma11101957)

Structure Prediction of Rare Earth Doped BaO and MgO Containing Aluminosilicate Glasses-the Model Case of Gd2O3, M Zekri and A Erlebach and A Herrmann and K Damak and C Russel and M Sierka and R Maalej, MATERIALS, 11, 1790 (2018). (DOI: 10.3390/ma11101790)

Atomic Surface Segregation and Structural Characterization of PdPt Bimetallic Nanoparticles, CA Rodriguez-Proenza and JP Palomares-Baez and MA Chavez-Rojo and AF Garcia-Ruiz and CL Azanza-Ricardo and A Santovena-Uribe and G Luna-Barcenas and JL Rodriguez-Lopez and R Esparza, MATERIALS, 11, 1882 (2018). (DOI: 10.3390/ma11101882)

Slip Spring-Based Mesoscopic Simulations of Polymer Networks: Methodology and the Corresponding Computational Code, G Megariotis and GG Vogiatzis and AP Sgouros and DN Theodorou, POLYMERS, 10, 1156 (2018). (DOI: 10.3390/polym10101156)

Ferrite-to-Austenite and Austenite-to-Martensite Phase Transformations in the Vicinity of a Cementite Particle: A Molecular Dynamics Approach, J Meiser and HM Urbassek, METALS, 8, 837 (2018). (DOI: 10.3390/met8100837)

Comparison of the Mesomorphic Behaviour of 1:1 and 1:2 Mixtures of Charged Gay-Berne GB(4.4,20.0,1,1) and Lennard-Jones Particles, T Margola and K Satoh and G Saielli, CRYSTALS, 8, 371 (2018). (DOI: 10.3390/cryst8100371)

Investigation of Microscopic Structure and Ion Dynamics in Liquid Li(Na, K)(Eutectic)Cl Systems by Molecular Dynamics Simulation, J Wu and J Wang and HO Ni and GM Lu and JG Yu, APPLIED SCIENCES-BASEL, 8, 1874 (2018). (DOI: 10.3390/app8101874)

Molecular Dynamics Study on the Mechanism of Nanoscale Jet Instability Reaching Supercritical Conditions, QF Fu and YX Zhang and CJ Mo and LJ Yang, APPLIED SCIENCES-BASEL, 8, 1714 (2018). (DOI: 10.3390/app8101714)

An Efficient Lossless Compression Algorithm for Trajectories of Atom Positions and Volumetric Data, M Brehm and M Thomas, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 58, 2092-2107 (2018). (DOI: 10.1021/acs.jcim.8b00501)

Effect of nitrogen content on the crack growth behavior in the Fe-N alloy at high temperatures via molecular dynamics simulations, N Razmara and R Mohammadzadeh, THEORETICAL AND APPLIED FRACTURE MECHANICS, 97, 30-37 (2018). (DOI: 10.1016/j.tafmec.2018.07.007)

Effect of Polymer Polarity on Ion Transport: A Competition between Ion Aggregation and Polymer Segmental Dynamics, BK Wheatle and NA Lynd and V Ganesan, ACS MACRO LETTERS, 7, 1149-1154 (2018). (DOI: 10.1021/acsmacrolett.8b00594)

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Phase transitions and symmetry energy in nuclear pasta, CO Dorso and GA Frank and JA Lopez, NUCLEAR PHYSICS A, 978, 35-64 (2018). (DOI: 10.1016/j.nuclphysa.2018.07.008)

Anomalous Effects of Velocity Rescaling Algorithms: The Flying Ice Cube Effect Revisited, E Braun and SM Moosavi and B Smit, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 5262-5272 (2018). (DOI: 10.1021/acs.jctc.8b00446)

Effects of Ag and Zr solutes on dislocation emission from Sigma 11(332) 110 symmetric tilt grain boundaries in Cu: Bigger is not always better, V Borovikov and MI Mendelev and AH King, INTERNATIONAL JOURNAL OF PLASTICITY, 109, 79-87 (2018). (DOI: 10.1016/j.ijplas.2018.05.009)

A loading-dependent model of critical resolved shear stress, Y Cai and HA Wu and SN Luo, INTERNATIONAL JOURNAL OF PLASTICITY, 109, 1-17 (2018). (DOI: 10.1016/j.ijplas.2018.03.011)

Counteranion Modulated Crystal Growth and Function of One-Dimensional Homochiral Coordination Polymers: Morphology, Structures, and Magnetic Properties, Y Xu and YS Yu and XD Huang and SS Bao and HM Ding and YQ Ma and LM Zheng, INORGANIC CHEMISTRY, 57, 12143-12154 (2018). (DOI: 10.1021/acs.inorgchem.8b01762)

Synthesis of bismuth telluride nanotubes and their simulated thermal properties, A Danine and K Termentzidis and S Schaefer and S Li and W Ensinger and C Boulanger and D Lacroix and N Stein, SUPERLATTICES AND MICROSTRUCTURES, 122, 587-595 (2018). (DOI: 10.1016/j.spmi.2018.06.042)

Interface dominated cooperative nanoprecipitation in interstitial alloys, HC Wang and X Zhang and DS Yan and C Somsen and G Eggeler, NATURE COMMUNICATIONS, 9, 4017 (2018). (DOI: 10.1038/s41467-018-06474-w)

Dynamic 3D chromatin architecture contributes to enhancer specificity and limb morphogenesis, BK Kragesteen and M Spielmann and C Paliou and V Heinrich and R Schopflin and A Esposito and C Annunziatella and S Bianco and AM Chiariello and I Jerkovic and I Harabula and P Guckelberger and M Pechstein and L Wittler and WL Chan and M Franke and DG Lupianez and K Kraft and B Timmermann and M Vingron and A Visel and M Nicodemi and S Mundlos and G Andrey, NATURE GENETICS, 50, 1463-+ (2018). (DOI: 10.1038/s41588-018-0221-x)

Investigating the effects of vacancies on self-diffusion in silicon clusters using classical molecular dynamics, S Jha and V Ponce and JM Seminario, JOURNAL OF MOLECULAR MODELING, 24, 290 (2018). (DOI: 10.1007/s00894-018-3814-5)

Electrical percolation threshold of magnetostrictive inclusions in a piezoelectric matrix under simulated sintering conditions, AJ Bedard and EJ Barbero, COMPUTATIONAL PARTICLE MECHANICS, 5, 593-605 (2018). (DOI: 10.1007/s40571-018-0192-9)

Revealing the 3D structure of graphene defects, C Hofer and C Kramberger and MRA Monazam and C Mangler and A Mittelberger and G Argentero and J Kotakoski and JC Meyer, 2D MATERIALS, 5, 045029 (2018). (DOI: 10.1088/2053-1583/aaded7)

Structural evolution of titanium dioxide during reduction in high- pressure hydrogen, S Selcuk and XH Zhao and A Selloni, NATURE MATERIALS, 17, 923-+ (2018). (DOI: 10.1038/s41563-018-0135-0)

The mechanism of the ultrafast crystal growth of pure metals from their melts, G Sun and J Xu and P Harrowell, NATURE MATERIALS, 17, 881-+ (2018). (DOI: 10.1038/s41563-018-0174-6)

Mechanical Response of Au Foams of Varying Porosity from Atomistic Simulations, N Beets and D Farkas, JOM, 70, 2185-2191 (2018). (DOI: 10.1007/s11837-018-3050-6)

Viscosity of Aluminum during the Glass Transition Process, According to Molecular Dynamics, EM Kirova and GE Norman and VV Pisarev, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 92, 1865-1869 (2018). (DOI: 10.1134/S0036024418100126)

Static and dynamic characteristics of SO2-O-2 aqueous solution in the microstructure of porous carbon materials, S Yin and YQ Chen and YL Li and WL Cen and HQ Yin, FRONTIERS OF ENVIRONMENTAL SCIENCE & ENGINEERING, 12, 12 (2018). (DOI: 10.1007/s11783-018-1058-3)

A molecular dynamics investigation on effects of nanostructures on thermal it Check tor conductance across a nanochannel, T Lin and J Li and X Quan and P Cheng, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 97, 118-124 (2018). (DOI: 10.1016/j.icheatmasstransfer.2018.05.025)

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Static atomic-scale structural heterogeneity and its effects on glass formation and dynamics of metallic glasses, XJ Liu and SD Wang and HY Fan and YF Ye and H Wang and Y Wu and ZP Lu, INTERMETALLICS, 101, 133-143 (2018). (DOI: 10.1016/j.intermet.2018.08.001)

The role of the interface stiffness tensor on grain boundary dynamics, F Abdeljawad and SM Foiles and AP Moore and AR Hinkle and CM Barr and NM Heckman and K Hattar and BL Boyce, ACTA MATERIALIA, 158, 440-453 (2018). (DOI: 10.1016/j.actamat.2018.06.025)

Spall strength dependence on grain size and strain rate in tantalum, TP Remington and EN Hahn and S Zhao and R Flanagan and JCE Mertens and S Sabbaghianrad and TG Langdon and CE Wehrenberg and BR Maddox and DC Swift and BA Remington and N Chawla and MA Meyers, ACTA MATERIALIA, 158, 313-329 (2018). (DOI: 10.1016/j.actamat.2018.07.048)

Shock-induced amorphization in silicon carbide, S Zhao and R Flanagan and EN Hahn and B Kad and BA Remington and CE Wehrenberg and R Cauble and K More and MA Meyers, ACTA MATERIALIA, 158, 206-213 (2018). (DOI: 10.1016/j.actamat.2018.07.047)

Uniaxial compression of silicon nanoparticles: An atomistic study on the shape and size effects, D Kilymis and C Gerard and J Amodeo and UV Waghmare and L Pizzagalli, ACTA MATERIALIA, 158, 155-166 (2018). (DOI: 10.1016/j.actamat.2018.07.063)

Cross-slip of long dislocations in FCC solid solutions, WG Nohring and WA Curtin, ACTA MATERIALIA, 158, 95-117 (2018). (DOI: 10.1016/j.actamat.2018.05.027)

Student cluster competition 2017, team Tsinghua University: Reproducing vectorization of the tersoff multi-body potential on the Intel Skylake and NVIDIA Volta architectures, KCJ Lau and YX Li and L Xie and Q Xie and BC Li and Y Chen and GY Feng and JP Yu and XJ Yu and M Wang and WT Han and JD Zhai, PARALLEL COMPUTING, 78, 47-53 (2018). (DOI: 10.1016/j.parco.2018.07.002)

Small size effect on the wrinkling hierarchy in constrained monolayer graphene, JZ Zhao and XM Guo and L Lu, INTERNATIONAL JOURNAL OF ENGINEERING SCIENCE, 131, 19-25 (2018). (DOI: 10.1016/j.ijengsci.2018.06.007)

Molecular dynamics simulations on self-healing behavior of photo- polymerization network, XR Zheng and H Yang and YG Sun and YQ Zhang and YF Guo, SMART MATERIALS AND STRUCTURES, 27, 105013 (2018). (DOI: 10.1088/1361-665X/aad7a1)

Freezing of water confined in porous materials: role of adsorption and unfreezable threshold, C Zhang and Z Liu, ACTA GEOTECHNICA, 13, 1203-1213 (2018). (DOI: 10.1007/s11440-018-0637-6)

Vibrational analysis of single-walled carbon nanotubes filled with gold nanowires using MD simulations, S Ajori and H Parsapour and R Ansari, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 104, 327-332 (2018). (DOI: 10.1016/j.physe.2018.08.005)

Studying the effects of longitudinal and transverse defects on the failure of hybrid graphene-boron nitride sheets: A molecular dynamics simulation, KE Eshkalak and S Sadeghzadeh and M Jalaly, PHYSICA E-LOW- DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 104, 71-81 (2018). (DOI: 10.1016/j.physe.2018.07.018)

Influence of dislocations, twins, and stacking faults on the fracture behavior of nanocrystalline Ni nanowire under constant bending load: a molecular dynamics study, KV Reddy and S Pal, JOURNAL OF MOLECULAR MODELING, 24, 277 (2018). (DOI: 10.1007/s00894-018-3813-6)

50 million atoms scale molecular dynamics modelling on a single consumer graphics card, GB Xiao and MJ Ren and HB Hong, ADVANCES IN ENGINEERING SOFTWARE, 124, 66-72 (2018). (DOI: 10.1016/j.advengsoft.2018.08.004)

Molecular dynamics simulation studies on mechanical properties of standalone ligaments and networking nodes, a connection to nanoporous material, HM Liu and LJ He and N Abdolrahim, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 075001 (2018). (DOI: 10.1088/1361-651X/aad8ce)

Revisiting electrolyte thermodynamic models: Insights from molecular simulations, N Hossain and A Ravichandran and R Khare and CC Chen, AICHE JOURNAL, 64, 3728-3734 (2018). (DOI: 10.1002/aic.16327)

Liquid-crystal Assembly of Semiflexible-coil/Homopolymer Blends: a Dissipative Particle Dynamics Study, YY Wang and QL Song and LL He, CHINESE JOURNAL OF POLYMER SCIENCE, 36, 1200-1206 (2018). (DOI: 10.1007/s10118-018-2122-y)

Distribution of defect clusters in the primary damage of ion irradiated 3C-SiC, C Liu and I Szlufarska, JOURNAL OF NUCLEAR MATERIALS, 509, 392-400 (2018). (DOI: 10.1016/j.jnucmat.2018.07.010)

Primary radiation damage of Fe-10%Cr models under uniaxial, biaxial, and hydrostatic pressure using MD simulation, M Abu-Shams and I Shabib, JOURNAL OF NUCLEAR MATERIALS, 509, 335-342 (2018). (DOI: 10.1016/j.jnucmat.2018.07.016)

Interstitial migration behavior and defect evolution in ion irradiated pure nickel and Ni-xFe binary alloys, CY Lu and T Yang and LN Niu and Q Peng and K Jin and ML Crespillo and G Velisa and HZ Xue and FF Zhang and PY Xiu and YW Zhang and F Gao and HB Bei and WJ Weber and LM Wang, JOURNAL OF NUCLEAR MATERIALS, 509, 237-244 (2018). (DOI: 10.1016/j.jnucmat.2018.07.006)

Effects of solute-SIA binding energy on defect production behaviors in Fe-based alloys, YX Zhang and D Schwen and XM Bai, JOURNAL OF NUCLEAR MATERIALS, 509, 124-133 (2018). (DOI: 10.1016/j.jnucmat.2018.06.031)

Modelling of dislocation-solute interaction in ODS steels: Analytic bond-order potential for the iron-yttrium system, M Mock and K Albe, JOURNAL OF NUCLEAR MATERIALS, 509, 102-113 (2018). (DOI: 10.1016/j.jnucmat.2018.06.026)

Theoretical study of the performance of refractory materials for extreme conditions applications, C Pecoraro and S Cuesta-Lopez, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 432, 24-28 (2018). (DOI: 10.1016/j.nimb.2018.07.010)

Explosive boiling of nano-liquid argon films on high temperature platinum walls: Effects of surface wettability and film thickness, YH Wang and SY Wang and G Lu and XD Wang, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 132, 610-617 (2018). (DOI: 10.1016/j.ijthermalsci.2018.07.007)

Molecular dynamics simulation of thermal boundary conductance between horizontally aligned carbon nanotube and graphene, ZL Wang and J Li and KP Yuan, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 132, 589-596 (2018). (DOI: 10.1016/j.ijthermalsci.2018.07.004)

NiFe local ordering in segregated Ni3Fe alloys: A simulation study using angular dependent potential, A Mangla and G Deo and PA Apte, COMPUTATIONAL MATERIALS SCIENCE, 153, 449-460 (2018). (DOI: 10.1016/j.commatsci.2018.07.022)

Atomic rearrangements at migration of symmetric tilt grain boundaries in vanadium, DS Kryzhevich and KP Zolnikov and AV Korchuganov, COMPUTATIONAL MATERIALS SCIENCE, 153, 445-448 (2018). (DOI: 10.1016/j.commatsci.2018.07.024)

Dislocation mobility and Peierls stress of c-type screw dislocations in GaN from molecular dynamics, NS Weingarten, COMPUTATIONAL MATERIALS SCIENCE, 153, 409-416 (2018). (DOI: 10.1016/j.commatsci.2018.07.014)

Deformation of metals under dynamic loading: Characterization via atomic-scale orientation mapping, JC E and MX Tang and D Fan and L Wang and SN Luo, COMPUTATIONAL MATERIALS SCIENCE, 153, 338-347 (2018). (DOI: 10.1016/j.commatsci.2018.06.020)

Molecular dynamics study of two dimensional silicon dioxides with in- plane negative Poisson’s ratio, S Safaei and R Tavakoli and M Jafary- Zadeh, COMPUTATIONAL MATERIALS SCIENCE, 153, 258-267 (2018). (DOI: 10.1016/j.commatsci.2018.06.042)

Molecular dynamics simulation to investigate the orientation effects on nanoscale cutting of single crystal copper, A Sharma and D Datta and R Balasubramaniam, COMPUTATIONAL MATERIALS SCIENCE, 153, 241-250 (2018). (DOI: 10.1016/j.commatsci.2018.07.002)

Slow relaxation dynamics in binary glasses during stress-controlled, tension-compression cyclic loading, NV Priezjev, COMPUTATIONAL MATERIALS SCIENCE, 153, 235-240 (2018). (DOI: 10.1016/j.commatsci.2018.06.044)

A critical study of the parameters governing molecular dynamics simulations of nanostructured materials, AR Alian and SA Meguid, COMPUTATIONAL MATERIALS SCIENCE, 153, 183-199 (2018). (DOI: 10.1016/j.commatsci.2018.06.028)

Effect of hydrostatic pressure on thermally induced phase transformation in NiTi alloy: A molecular dynamics study, JL Wan and ZB Chen and SJ Qin and JX Shang, COMPUTATIONAL MATERIALS SCIENCE, 153, 119-125 (2018). (DOI: 10.1016/j.commatsci.2018.06.035)

Evaluation of the reactive molecular dynamics method for Research on flame retardants: ATH-filled polyethylene, J Vaari and A Paajanen, COMPUTATIONAL MATERIALS SCIENCE, 153, 103-112 (2018). (DOI: 10.1016/j.commatsci.2018.06.032)

Mechanical and electronic properties of graphene nanomesh heterojunctions, J Zhang and WX Zhang and T Ragab and C Basaran, COMPUTATIONAL MATERIALS SCIENCE, 153, 64-72 (2018). (DOI: 10.1016/j.commatsci.2018.06.026)

Molecular dynamics study on the mechanical properties of carbon doped single-layer polycrystalline boron-nitride nanosheets, AN Jam and R Abadi and M Izadifar and T Rabczuk, COMPUTATIONAL MATERIALS SCIENCE, 153, 16-27 (2018). (DOI: 10.1016/j.commatsci.2018.06.011)

Pyramidal II to basal transformation of ‘c plus a’ edge dislocations in Mg-Y alloys, R Ahmad and ZX Wu and S Groh and WA Curtin, SCRIPTA MATERIALIA, 155, 114-118 (2018). (DOI: 10.1016/j.scriptamat.2018.06.026)

Modeling and simulations of nanofluids using classical molecular dynamics: Particle size and temperature effects on thermal conductivity, E Achhal and H Jabraoui and S Zeroual and H Loulijat and A Hasnaoui and S Ouaskit, ADVANCED POWDER TECHNOLOGY, 29, 2434-2439 (2018). (DOI: 10.1016/j.apt.2018.06.023)

Mechanisms of elementary hydrogen ion-surface interactions during multilayer graphene etching at high surface temperature as a function of flux, DUB Aussems and KM Bal and TW Morgan and MCM van de Sanden and EC Neyts, CARBON, 137, 527-532 (2018). (DOI: 10.1016/j.carbon.2018.05.051)

Mechanical abnormality in graphene-based lamellar superstructures, B Morris and M Becton and XQ Wang, CARBON, 137, 196-206 (2018). (DOI: 10.1016/j.carbon.2018.05.022)

Substrate effect on electrical conductance at a nanoasperity-graphene contact, XL Hu and J Lee and D Berman and A Martini, CARBON, 137, 118-124 (2018). (DOI: 10.1016/j.carbon.2018.05.028)

Molecular dynamics investigation on enhancement of heat transfer between electrified solid surface and liquid water, BB Wang and ZM Xu and XD Wang and WM Yan, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 125, 756-760 (2018). (DOI: 10.1016/j.ijheatmasstransfer.2018.04.139)

Atomistic modeling of thermo-mechanical properties of cubic SiC, B Szpunar and L Malakkal and J Rahman and JA Szpunar, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 101, 4753-4762 (2018). (DOI: 10.1111/jace.15712)

Transparency in graphene mediated evaporation, YF Huang and J Lu and S Meng, 2D MATERIALS, 5, 041001 (2018). (DOI: 10.1088/2053-1583/aac9ff)

Energetics and structures of hydrogen-vacancy clusters in tungsten based on genetic algorithm, LF Wang and XL Shu and GH Lu and F Gao, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 61, 107022 (2018). (DOI: 10.1007/s11433-018-9220-3)

Molecular dynamics study of nanodroplet diffusion on smooth solid surfaces, ZX Niu and T Huang and Y Chen, FRONTIERS OF PHYSICS, 13, 137804 (2018). (DOI: 10.1007/s11467-018-0772-4)

Atomic scale analysis of the corrosion characteristics of Cu-Li solid- liquid interfaces, C Xu and XC Meng and XG Sun and XL Gan and P Li and SF Xiao and HQ Deng and XF Li and WY Hu, JOURNAL OF ALLOYS AND COMPOUNDS, 763, 1-10 (2018). (DOI: 10.1016/j.jallcom.2018.05.320)

Quantized prediction of coefficients of thermal expansion of 3-D CNT- Graphene junctioned carbon nanostructures, S Sihn and AK Roy and BL Farmer, COMPOSITES SCIENCE AND TECHNOLOGY, 166, 46-53 (2018). (DOI: 10.1016/j.compscitech.2018.01.005)

Simulating the effects of carbon nanotube continuity and interfacial bonding on composite strength and stiffness, BD Jensen and GM Odegard and JW Kim and G Sauti and EJ Siochi and KE Wise, COMPOSITES SCIENCE AND TECHNOLOGY, 166, 10-19 (2018). (DOI: 10.1016/j.compscitech.2018.02.008)

Machine learning electron density in sulfur crosslinked carbon nanotubes, JM Alred and KV Bets and Y Xie and BI Yakobson, COMPOSITES SCIENCE AND TECHNOLOGY, 166, 3-9 (2018). (DOI: 10.1016/j.compscitech.2018.03.035)

Shear rate dependent margination of sphere-like, oblate-like and prolate-like micro-particles within blood flow, HL Ye and ZQ Shen and Y Li, SOFT MATTER, 14, 7401-7419 (2018). (DOI: 10.1039/c8sm01304g)

Flexibility of nanolayers and stacks: implications in the nanostructuration of clays, T Honorio and L Brochard and M Vandamme and A Lebee, SOFT MATTER, 14, 7354-7367 (2018). (DOI: 10.1039/c8sm01359d)

Competing roles of interfaces and matrix grain size in the deformation and failure of polycrystalline Cu-graphene nanolayered composites under shear loading, S Zhang and YF Xu and XY Liu and SN Luo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 23694-23701 (2018). (DOI: 10.1039/c8cp04481c)

Towards a coarse-grained model of the peptoid backbone: the case of N,N-dimethylacetamide, P Du and SW Rick and R Kumar, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 23386-23396 (2018). (DOI: 10.1039/c8cp03283a)

Continuously variable atomic structure in monatomic metallic glasses through active icosahedral dynamics below glass transition temperature, DH Xu and FZ Chen, JOURNAL OF APPLIED PHYSICS, 124, 125101 (2018). (DOI: 10.1063/1.5049448)

Diffusivity and Solubility of Oxygen in Solvents for Metal/Oxygen Batteries: A Combined Theoretical and Experimental Study, A Schurmann and R Haas and M Murat and N Kuritz and M Balaish and Y Ein-Eli and J Janek and A Natan and D Schroder, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 165, A3095-A3099 (2018). (DOI: 10.1149/2.0601813jes)

Dynamics of a binary mixture of non-spherical molecules: Test of Hydrodynamic predictions, S Sarkar and T Samanta and B Bagchi, JOURNAL OF CHEMICAL PHYSICS, 149, 124508 (2018). (DOI: 10.1063/1.5045784)

Coarse-grained modeling of multiphase interactions at microscale, P Huang and LM Shen and YX Gan and GD Nguyen and A El-Zein and F Maggi, JOURNAL OF CHEMICAL PHYSICS, 149, 124505 (2018). (DOI: 10.1063/1.5038903)

Density correlation in liquid surfaces: Bedeaux-Weeks high order terms and non capillary wave background, J Hernandez-Munoz and E Chacon and P Tarazona, JOURNAL OF CHEMICAL PHYSICS, 149, 124704 (2018). (DOI: 10.1063/1.5049874)

Piezoelectric effects on the resonance frequencies of boron nitride nanosheets, J Zhang and JL Zhou, NANOTECHNOLOGY, 29, 395703 (2018). (DOI: 10.1088/1361-6528/aad1b5)

Lower Limit of Interfacial Thermal Resistance across the Interface between an Imidazolium Ionic Liquid and Solid Surface, C Qian and YL Wang and HY He and F Huo and N Wei and SJ Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 22194-22200 (2018). (DOI: 10.1021/acs.jpcc.8b06974)

Prediction of chi Parameter of Polymer Blends by Combining Molecular Simulations and Integral Equation Theory, A Ravichandran and CC Chen and R Khare, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 9022-9031 (2018). (DOI: 10.1021/acs.jpcb.8b06684)

Modeling the Phase-Change Memory Material, Ge2Sb2Te5, with a Machine- Learned Interatomic Potential, FC Mocanu and K Konstantinou and TH Lee and N Bernstein and VL Deringer and G Csanyi and SR Elliott, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 8998-9006 (2018). (DOI: 10.1021/acs.jpcb.8b06476)

Modeling Carbon Dioxide Vibrational Frequencies in Ionic Liquids: III. Dynamics and Spectroscopy, T Brinzer and CA Daly and C Allison and S Garrett-Roe and SA Corcelli, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 8931-8942 (2018). (DOI: 10.1021/acs.jpcb.8b05659)

Mechanism of contact pressure-induced friction at the amorphous carbon/alpha olefin interface, XW Li and AY Wang and KR Lee, NPJ COMPUTATIONAL MATERIALS, 4, UNSP 53 (2018). (DOI: 10.1038/s41524-018-0111-x)

All-atomic and coarse-grained molecular dynamics investigation of deformation in semi-crystalline lamellar polyethylene, PAT Olsson and PJ in’t Veld and E Andreasson and E Bergvall and EP Jutemar and V Petersson and GC Rutledge and M Kroon, POLYMER, 153, 305-316 (2018). (DOI: 10.1016/j.polymer.2018.07.075)

Nanoscale Resolution of Electric-field Induced Motion in Ionic Diblock Copolymer Thin Films, JW Dugger and W Li and MT Chen and TE Long and RJL Welbourn and MWA Skoda and JF Browning and R Kumar and BS Lokitz, ACS APPLIED MATERIALS & INTERFACES, 10, 32678-32687 (2018). (DOI: 10.1021/acsami.8b11220)

Surface Fluctuations Dominate the Slow Glassy Dynamics of Polymer- Grafted Colloid Assemblies, M Asai and A Cacciuto and SK Kumar, ACS CENTRAL SCIENCE, 4, 1179-1184 (2018). (DOI: 10.1021/acscentsci.8b00352)

Modelling realistic microgels in an explicit solvent, F Camerin and N Gnan and L Rovigatti and E Zaccarelli, SCIENTIFIC REPORTS, 8, 14426 (2018). (DOI: 10.1038/s41598-018-32642-5)

From Graphene-like Sheet Stabilized Emulsions to Composite Polymeric Foams: Molecular Dynamics Simulations, ZL Wang and HY Liang and DH Adamson and AV Dobrynin, MACROMOLECULES, 51, 7360-7367 (2018). (DOI: 10.1021/acs.macromol.8b01082)

Solvent and Substrate Induced Synergistic Ordering in Block Copolymer Thin Films, A Modi and A Karim and M Tsige, MACROMOLECULES, 51, 7186-7196 (2018). (DOI: 10.1021/acs.macromol.8b00816)

The Effect of Intrachain Cross-Linking on the Thermomechanical Behavior of Bulk Polymers Assembled Solely from Single Chain Polymer Nanoparticles, S Bae and O Galant and CE Diesendruck and MN Silberstein, MACROMOLECULES, 51, 7160-7168 (2018). (DOI: 10.1021/acs.macromol.8b01027)

A Rationally Designed Route to the One-Pot Synthesis of Right Bipyramidal Nanocrystals of Copper, ZH Lyu and MH Xie and KD Gilroy and ZD Hood and M Zhao and S Zhou and JY Liu and YN Xia, CHEMISTRY OF MATERIALS, 30, 6469-6477 (2018). (DOI: 10.1021/acs.chemmater.8b02913)

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Short and medium-range orders in Co3Al metallic glass, M Kbirou and S Trady and A Hasnaoui and M Mazroui, CHEMICAL PHYSICS, 513, 58-66 (2018). (DOI: 10.1016/j.chemphys.2018.06.018)

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Design of binary polymer brushes with tuneable functionality, I Bos and H Merlitz and A Rosenthal and P Uhlmann and JU Sommer, SOFT MATTER, 14, 7237-7245 (2018). (DOI: 10.1039/c8sm01108g)

Coarse-graining simulation approaches for polymer melts: the effect of potential range on computational efficiency, M Dinpajooh and MG Guenza, SOFT MATTER, 14, 7126-7144 (2018). (DOI: 10.1039/c8sm00868j)

Nanoparticle-induced ion-sensitive reduction in decane-water interfacial tension, BY Wen and CZ Sun and BF Bai, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 22796-22804 (2018). (DOI: 10.1039/c8cp04041a)

Probing the chirality-dependent elastic properties and crack propagation behavior of single and bilayer stanene, A Mahata and T Mukhopadhyay, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 22768-22782 (2018). (DOI: 10.1039/c8cp03892a)

The thermal boundary resistance at semiconductor interfaces: a critical appraisal of the Onsager vs. Kapitza formalisms, R Rurali and X Cartoixa and D Bedeaux and S Kjelstrup and L Colombo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 22623-22628 (2018). (DOI: 10.1039/c8cp02104j)

Viscous interfacial layer formation causes electroosmotic mobility reversal in monovalent electrolytes, M Rezaei and AR Azimian and AR Pishevar and DJ Bonthuis, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 22517-22524 (2018). (DOI: 10.1039/c8cp03655a)

Optical properties and charge distribution in rod- shape DNA- silver cluster emitters, MI Taccone and M Berdakin and GA Pino and CG Sanchez, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 22510-22516 (2018). (DOI: 10.1039/c8cp03895c)

Rolling and slipping of droplets on superhydrophobic surfaces, AFW Smith and K Mahelona and SC Hendy, PHYSICAL REVIEW E, 98, 033113 (2018). (DOI: 10.1103/PhysRevE.98.033113)

Glass relaxation and hysteresis of the glass transition by molecular dynamics simulations, ZG Liu and YS Hu and X Li and WY Song and S Goyal and M Micoulaut and M Bauchy, PHYSICAL REVIEW B, 98, 104205 (2018). (DOI: 10.1103/PhysRevB.98.104205)

Multipoint segmental repulsive potential for entangled polymer simulations with dissipative particle dynamics, N Iwaoka and K Hagita and H Takano, JOURNAL OF CHEMICAL PHYSICS, 149, 114901 (2018). (DOI: 10.1063/1.5046755)

Dynamic formation of nanodiamond precursors from the decomposition of carbon suboxide (C3O2) under extreme conditions-A ReaxFF study, X Bidault and N Pineau, JOURNAL OF CHEMICAL PHYSICS, 149, 114301 (2018). (DOI: 10.1063/1.5028456)

Effect of atomic order/disorder on Cr segregation in Ni-Fe alloys, G Arora and KD Rawat and DS Aidhy, JOURNAL OF APPLIED PHYSICS, 124, 115303 (2018). (DOI: 10.1063/1.5027521)

Pressure-Induced Densification of Ice I-h under Triaxial Mechanical Compression: Dissociation versus Retention of Crystallinity for Intermediate States in Atomistic and Coarse-Grained Water Models, Q Guo and MR Ghaani and PK Nandi and NJ English, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 5267-5274 (2018). (DOI: 10.1021/acs.jpclett.8b02270)

Relating Interfacial Order to Sum Frequency Generation with Ab Initio Simulations of the Aqueous Al2O3(0001) and (11(2)over-bar0) Interfaces, M DelloStritto and SM Piontek and ML Klein and E Borguet, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 21284-21294 (2018). (DOI: 10.1021/acs.jpcc.8b02809)

Theory of thin-film-mediated exfoliation of van der Waals bonded layered materials, H Sun and EW Sirott and J Mastandrea and HM Gramling and YZ Zhou and M Poschmann and HK Taylor and JW Ager and DC Chrzan, PHYSICAL REVIEW MATERIALS, 2, 094004 (2018). (DOI: 10.1103/PhysRevMaterials.2.094004)

110 planar faults in strained bcc metals: Origins and implications of a commonly observed artifact of classical potentials, JJ Moller and M Mrovec and I Bleskov and J Neugebauer and T Hammerschmidt and R Drautz and C Elsasser and T Hickel and E Bitzek, PHYSICAL REVIEW MATERIALS, 2, 093606 (2018). (DOI: 10.1103/PhysRevMaterials.2.093606)

Methane Hydrate Nucleation within Elastic Confined Spaces: Suitable Spacing and Elasticity Can Accelerate the Nucleation, JP Hou and DS Bai and W Zhou, LANGMUIR, 34, 10889-10896 (2018). (DOI: 10.1021/acs.langmuir.8b02387)

Chiral Separation via Molecular Sieving: A Computational Screening of Suitable Functionalizations for Nanoporous Graphene, SM Fruehwirth and R Meyer and AW Hauser, CHEMPHYSCHEM, 19, 2331-2339 (2018). (DOI: 10.1002/cphc.201800413)

Graphene/hexagonal boron nitride heterostructures: Mechanical properties and fracture behavior from nanoindentation simulations, G Mallick and RM Elder, APPLIED PHYSICS LETTERS, 113, 121902 (2018). (DOI: 10.1063/1.5047782)

A local resonance mechanism for thermal rectification in pristine/branched graphene nanoribbon junctions, XK Chen and J Liu and ZX Xie and Y Zhang and YX Deng and KQ Chen, APPLIED PHYSICS LETTERS, 113, 121906 (2018). (DOI: 10.1063/1.5053233)

Microstructure- and concentration-dependence of lithium diffusion in the silicon anode: Kinetic Monte Carlo simulations and complex network analysis, C Chang and XY Li and ZP Xu, APPLIED PHYSICS LETTERS, 113, 121904 (2018). (DOI: 10.1063/1.5022334)

Three-dimensional X-ray diffraction imaging of dislocations in polycrystalline metals under tensile loading, MJ Cherukara and R Pokharel and TS O’Leary and JK Baldwin and E Maxey and W Cha and J Maser and RJ Harder and SJ Fensin and RL Sandberg, NATURE COMMUNICATIONS, 9, 3776 (2018). (DOI: 10.1038/s41467-018-06166-5)

Molecular dynamics study on the weakening effect of moisture content on graphene oxide reinforced cement composite, Y Zhang and TJ Yang and YT Jia and DS Hou and HB Li and JY Jiang and JR Zhang, CHEMICAL PHYSICS LETTERS, 708, 177-182 (2018). (DOI: 10.1016/j.cplett.2018.08.023)

Size dependent flexoelectric and mechanical properties of barium titanate nanobelt: A molecular dynamics study, B He and B Javvaji and XY Zhuang, PHYSICA B-CONDENSED MATTER, 545, 527-535 (2018). (DOI: 10.1016/j.physb.2018.01.031)

The nature of liquid structure and liquid-liquid phase transition via the atoms loyalty model, SL Zhang and CG Xue and XY Wang and W Gao, PHYSICA B-CONDENSED MATTER, 545, 433-437 (2018). (DOI: 10.1016/j.physb.2018.07.009)

Role of atomic-scale chemical heterogeneities in improving the plasticity of Cu-Zr-Ag bulk amorphous alloys, HK Kim and JP Ahn and BJ Lee and KW Park and JC Lee, ACTA MATERIALIA, 157, 209-217 (2018). (DOI: 10.1016/j.actamat.2018.07.040)

Size and shape-dependent melting mechanism of Pd nanoparticles, M Kateb and M Azadeh and P Marashi and S Ingvarsson, JOURNAL OF NANOPARTICLE RESEARCH, 20, UNSP 251 (2018). (DOI: 10.1007/s11051-018-4355-7)

Nonlinear elastic response of single crystal Cu under uniaxial loading by molecular dynamics study, L Zhang and C Lu and AK Tie, MATERIALS LETTERS, 227, 236-239 (2018). (DOI: 10.1016/j.matlet.2018.05.094)

Statistical analysis of grain boundary mobility in Al simulated using a modified synthetic driving force molecular dynamics method, L Yang and CM Lai and SY Li, MATERIALS LETTERS, 227, 90-92 (2018). (DOI: 10.1016/j.matlet.2018.05.044)

Formation of stretched fibrils and nanohybrid shish-kebabs in isotactic polypropylene-based nanocomposites by application of a dynamic oscillatory shear, LW Li and W Li and LH Geng and BY Chen and HY Mi and KL Hong and XF Peng and TR Kuang, CHEMICAL ENGINEERING JOURNAL, 348, 546-556 (2018). (DOI: 10.1016/j.cej.2018.04.197)

First-principles study on the hydroxyl migration from inner to surface in hydroxyapatite, X Wang and L Zhang and Q Zeng and G Jiang and ML Yang, APPLIED SURFACE SCIENCE, 452, 381-388 (2018). (DOI: 10.1016/j.apsusc.2018.05.050)

Molecular dynamics study of water evaporation enhancement through a capillary graphene bilayer with tunable hydrophilicity, HT Kieu and B Liu and H Zhang and K Zhou and AWK Law, APPLIED SURFACE SCIENCE, 452, 372-380 (2018). (DOI: 10.1016/j.apsusc.2018.04.216)

Understanding three-body contributions to coarse-grained force fields, C Scherer and D Andrienko, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 22387-22394 (2018). (DOI: 10.1039/c8cp00746b)

Molecular investigation of the wettability of rough surfaces using molecular dynamics simulation, H Yaghoubi and M Foroutan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 22308-22319 (2018). (DOI: 10.1039/c8cp03762k)

Seawater desalination using pillared graphene as a novel nano-membrane in reverse osmosis process: nonequilibrium MD simulation study, SJ Mandizadeh and EK Goharshadi and G Akhlamadi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 22241-22248 (2018). (DOI: 10.1039/c8cp02820f)

Solvent effects on the decarboxylation of trichloroacetic acid: insights from ab initio molecular dynamics simulations, GCQ da Silva and TM Cardozo and GW Amarante and CRA Abreu and BAC Horta, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 21988-21998 (2018). (DOI: 10.1039/c8cp02455c)

Methanol as a hydrate inhibitor and hydrate activator, B Kvamme and J Selvag and N Saeidi and T Kuznetsova, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 21968-21987 (2018). (DOI: 10.1039/c8cp02447b)

Characterization of ZnO as substrate for DSSC, CM Wettstein and CG Sanchez, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 21910-21916 (2018). (DOI: 10.1039/c8cp01709c)

Molecular dynamics simulation of the electrical conductive network formation of polymer nanocomposites with polymer-grafted nanorods, FZ Li and XH Duan and H Zhang and B Li and J Liu and YY Gao and LQ Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 21822-21831 (2018). (DOI: 10.1039/c8cp02809e)

Interface Roughness, Carrier Localization, and Wave Function Overlap in c-Plane (In, Ga) N/GaN Quantum Wells: Interplay of Well Width, Alloy Microstructure, Structural Inhomogeneities, and Coulomb Effects, DSP Tanner and JM McMahon and S Schulz, PHYSICAL REVIEW APPLIED, 10, 034027 (2018). (DOI: 10.1103/PhysRevApplied.10.034027)

Temperature effects in the thermal conductivity of aligned amorphous polyethylene-A molecular dynamics study, R Muthaiah and J Garg, JOURNAL OF APPLIED PHYSICS, 124, 105102 (2018). (DOI: 10.1063/1.5041000)

On the universality of the flow properties of soft- particle glasses, TF Liu and F Khabaz and RT Bonnecaze and M Cloitre, SOFT MATTER, 14, 7064-7074 (2018). (DOI: 10.1039/c8sm01153b)

3-D manipulation of a single nano-droplet on graphene with an electrowetting driving scheme: critical condition and tunability, J Zeng and SW Zhang and KR Tang and G Chen and W Yuan and Y Tang, NANOSCALE, 10, 16079-16086 (2018). (DOI: 10.1039/c8nr03330g)

Evaluating the effect of different test parameters on the tensile mechanical properties of single crystal silver nanowires using molecular dynamics simulation, J Sarkar and DK Das, JOURNAL OF NANOPARTICLE RESEARCH, 20, 247 (2018). (DOI: 10.1007/s11051-018-4339-7)

Molecular Simulations of Binary Gas Mixture Transport and Separation in Slit Nanopores, TH Wu and A Firoozabadi, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 20727-20735 (2018). (DOI: 10.1021/acs.jpcc.8b04976)

Investigation of Li+ Cation Coordination and Transportation, by Molecular Modeling and NMR Studies, in a LiNTf2-Doped Ionic Liquid- Vinylene Carbonate Mixture, E Bolimowska and F Castiglione and J Devemy and H Rouault and A Mele and AAH Padua and CC Santini, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 8560-8569 (2018). (DOI: 10.1021/acs.jpcb.8b05231)

Polarizable Molecular Dynamics and Experiments of 1,2-Dimethoxyethane Electrolytes with Lithium and Sodium Salts: Structure and Transport Properties, TP Liyana-Arachchi and JB Haskins and CM Burke and KM Diederichsen and BD McCloskey and JW Lawson, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 8548-8559 (2018). (DOI: 10.1021/acs.jpcb.8b03445)

Negatively charged nanoporous membrane for a dendrite-free alkaline zinc-based flow battery with long cycle life, ZZ Yuan and XQ Liu and WB Xu and YQ Duan and HM Zhang and XF Li, NATURE COMMUNICATIONS, 9, 3731 (2018). (DOI: 10.1038/s41467-018-06209-x)

Memory formation in cyclically deformed amorphous solids and sphere assemblies, M Adhikari and S Sastry, EUROPEAN PHYSICAL JOURNAL E, 41, 105 (2018). (DOI: 10.1140/epje/i2018-11717-5)

Supported Two-Dimensional Materials under Ion Irradiation: The Substrate Governs Defect Production, S Kretschmer and M Maslov and S Ghaderzadeh and M Ghorbani-Asl and G Hlawacek and AV Krasheninnikov, ACS APPLIED MATERIALS & INTERFACES, 10, 30827-30836 (2018). (DOI: 10.1021/acsami.8b08471)

Atomistic modeling of grain boundary motion as a random walk, DK Chen and Y Kulkarni, PHYSICAL REVIEW MATERIALS, 2, 093605 (2018). (DOI: 10.1103/PhysRevMaterials.2.093605)

Generation of Frenkel defects above the Debye temperature by proliferation of phonons near the Brillouin zone edge, M Jongmanns and R Raj and DE Wolf, NEW JOURNAL OF PHYSICS, 20, 093013 (2018). (DOI: 10.1088/1367-2630/aadd5a)

The race to the bottom: approaching the ideal glass?, CP Royall and F Turci and S Tatsumi and J Russo and J Robinson, JOURNAL OF PHYSICS- CONDENSED MATTER, 30, 363001 (2018). (DOI: 10.1088/1361-648X/aad10a)

Design Rules for Highly Conductive Polymeric Ionic Liquids from Molecular Dynamics Simulations, YZ Cheng and JH Yang and JH Hung and TK Patra and DS Simmons, MACROMOLECULES, 51, 6630-6644 (2018). (DOI: 10.1021/acs.macromol.8b00572)

Entropic forces drive clustering and spatial localization of influenza A M2 during viral budding, JJ Madsen and JMA Grime and JS Rossman and GA Voth, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 115, E8595-E8603 (2018). (DOI: 10.1073/pnas.1805443115)

Re-entrant Phase Transitions and Dynamics of a Nanoconfined Ionic Liquid, S Mossa, PHYSICAL REVIEW X, 8, 031062 (2018). (DOI: 10.1103/PhysRevX.8.031062)

Scaling Behavior of Anisotropy Relaxation in Deformed Polymers, CN Lam and WS Xu and WR Chen and Z Wang and CB Stanley and JMY Carrillo and D Uhrig and WY Wang and KL Hong and Y Liu and L Porcar and C Do and GS Smith and BG Sumpter and YY Wang, PHYSICAL REVIEW LETTERS, 121, 117801 (2018). (DOI: 10.1103/PhysRevLett.121.117801)

Quantum-accurate spectral neighbor analysis potential models for Ni-Mo binary alloys and fcc metals, XG Li and CZ Hu and C Chen and Z Deng and J Luo and SP Ong, PHYSICAL REVIEW B, 98, 094104 (2018). (DOI: 10.1103/PhysRevB.98.094104)

Efficient search of compositional space for hybrid organic-inorganic perovskites via Bayesian optimization, HC Herbol and WC Hu and P Frazier and P Clancy and M Poloczek, NPJ COMPUTATIONAL MATERIALS, 4, UNSP 51 (2018). (DOI: 10.1038/s41524-018-0106-7)

Predictive modeling of misfit dislocation induced strain relaxation effect on self-rolling of strain-engineered nanomembranes, C Chen and PF Song and FC Meng and PF Ou and XY Liu and J Song, APPLIED PHYSICS LETTERS, 113, 112104 (2018). (DOI: 10.1063/1.5046314)

Free energy of grain boundary phases: Atomistic calculations for Sigma 5(310)001 grain boundary in Cu, R Freitas and RE Rudd and M Asta and T Frolov, PHYSICAL REVIEW MATERIALS, 2, 093603 (2018). (DOI: 10.1103/PhysRevMaterials.2.093603)

Structural and optical properties of InAs/(In)GaAs/GaAs quantum dots with single-photon emission in the telecom C-band up to 77 K, C Carmesin and F Olbrich and T Mehrtens and M Florian and S Michael and S Schreier and C Nawrath and M Paul and J Hoschele and B Gerken and J Kettler and SL Portalupi and M Jetter and P Michler and A Rosenauer and F Jahnke, PHYSICAL REVIEW B, 98, 125407 (2018). (DOI: 10.1103/PhysRevB.98.125407)

Fracture of monolayer germanene: A molecular dynamics study, MQ Le, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 32, 1850241 (2018). (DOI: 10.1142/S0217979218502417)

Kinetics studies and characterization of poly(furfuryl alcohol) for use as bio-based furan novolacs, JM Sadler and IC Yeh and FR Toulan and IM McAninch and BC Rinderspacher and JJ La Scala, JOURNAL OF APPLIED POLYMER SCIENCE, 135, 46608 (2018). (DOI: 10.1002/app.46608)

Acoustothermal Atomization of Water Nanofilms, R Pillai and MK Borg and JM Reese, PHYSICAL REVIEW LETTERS, 121, 104502 (2018). (DOI: 10.1103/PhysRevLett.121.104502)

Parameter-Free Multiscale Simulation Realising Quantitative Prediction of Hole and Electron Mobilities in Organic Amorphous System with Multiple Frontier Orbitals, S Kubo and H Kaji, SCIENTIFIC REPORTS, 8, 13462 (2018). (DOI: 10.1038/s41598-018-31722-w)

New insights into the atomic structure of amorphous TiO2 using tight- binding molecular dynamics, K Yang and A Kachmar and B Wang and NMA Krishnan and M Balonis and G Sant and M Bauchy, JOURNAL OF CHEMICAL PHYSICS, 149, 094501 (2018). (DOI: 10.1063/1.5042783)

Viscosity and self-diffusion of supercooled and stretched water from molecular dynamics simulations, PM de Hijes and E Sanz and L Joly and C Valeriani and F Caupin, JOURNAL OF CHEMICAL PHYSICS, 149, 094503 (2018). (DOI: 10.1063/1.5042209)

Dissipative particle dynamics modeling of hydrogel swelling by osmotic ensemble method, SS Chen and X Yong, JOURNAL OF CHEMICAL PHYSICS, 149, 094904 (2018). (DOI: 10.1063/1.5045100)

Looking at the dynamical heterogeneity in a supercooled polymer system through isoconfigurational ensemble, C Balbuena and MM Gianetti and ER Soule, JOURNAL OF CHEMICAL PHYSICS, 149, 094506 (2018). (DOI: 10.1063/1.5039644)

A study of irradiation effects in TiO2 using molecular dynamics simulation and complementary in situ transmission electron microscopy, BJ Cowen and MS El-Genk and K Hattar and SA Briggs, JOURNAL OF APPLIED PHYSICS, 124, 095901 (2018). (DOI: 10.1063/1.5045491)

Tension-compression asymmetry in plasticity of nanotwinned 3C-SiC nanocrystals, SZ Chavoshi and SZ Xu, JOURNAL OF APPLIED PHYSICS, 124, 095103 (2018). (DOI: 10.1063/1.5046949)

Systematic molecular model development with reliable charge distributions for gaseous adsorption in nanoporous materials, EH Cho and LC Lin, JOURNAL OF MATERIALS CHEMISTRY A, 6, 16029-16042 (2018). (DOI: 10.1039/c8ta03737j)

Ultrasharp h-BN Nanocones and the Origin of Their High Mechanical Stiffness and Large Dipole Moment, DG Kvashnin and AT Matveev and OI Lebedev and BI Yakobson and D Golberg and PB Sorokin and DV Shtansky, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 5086-5091 (2018). (DOI: 10.1021/acs.jpclett.8b02122)

Origin of Flexibility of Organic-Inorganic Aerogels: Insights from Atomistic Simulations, S Urata and AT Kuo and H Murofushi, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 20555-20563 (2018). (DOI: 10.1021/acs.jpcc.8b06409)

Effect of Surface Interatomic Potential on Thermal Accommodation Coefficients Derived from Molecular Dynamics, TA Sipkens and KJ Daun, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 20431-20443 (2018). (DOI: 10.1021/acs.jpcc.8b06394)

Thermodynamics and Kinetics of Carbon Dioxide Adsorption on HiPco Nanotubes, J Petucci and BA Russell and S Banjara and AD Migone and MM Calbi, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 20410-20418 (2018). (DOI: 10.1021/acs.jpcc.8b06156)

Dynamics of supercoiled DNA with complex knots: large-scale rearrangements and persistent multi-strand interlocking, L Coronel and A Suma and C Micheletti, NUCLEIC ACIDS RESEARCH, 46, 7533-7541 (2018). (DOI: 10.1093/nar/gky523)

Curvature dependence of heat transfer at a fluid-solid interface, A Dinler and RW Barber and SK Stefanov and DR Emerson, PHYSICAL REVIEW E, 98, 033104 (2018). (DOI: 10.1103/PhysRevE.98.033104)

Temperature dependence of the Young’s modules of polymers calculated using a hybrid molecular mechanics-molecular dynamics method, IH Sahputra and A Alexiadis and MJ Adams, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 355901 (2018). (DOI: 10.1088/1361-648X/aad588)

Tunable twin stability and an accurate magnesium interatomic potential for dislocation-twin interactions, ZR Pei and H Sheng and X Zhang and R Li and B Svendsen, MATERIALS & DESIGN, 153, 232-241 (2018). (DOI: 10.1016/j.matdes.2018.04.085)

Energetics and kinetics of vacancy defects in 4H-SiC, RK Defo and XY Zhang and D Bracher and G Kim and E Hu and E Kaxiras, PHYSICAL REVIEW B, 98, 104103 (2018). (DOI: 10.1103/PhysRevB.98.104103)

Biomimetic twisted plywood structural materials, SM Chen and HL Gao and YB Zhu and HB Yao and LB Mao and QY Song and J Xia and Z Pan and Z He and HA Wu and SH Yu, NATIONAL SCIENCE REVIEW, 5, 703-714 (2018). (DOI: 10.1093/nsr/nwy080)

Identification and Space-Time Evolution of Vortex-Like Motion of Atoms in a Loaded Solid, AI Dmitriev and AY Nikonov and AE Filippov and VL Popov, PHYSICAL MESOMECHANICS, 21, 419-429 (2018). (DOI: 10.1134/S1029959918050065)

Designing the Slide-Ring Polymer Network with both Good Mechanical and Damping Properties via Molecular Dynamics Simulation, ZY Zhang and GY Hou and JX Shen and J Liu and YY Gao and XY Zhao and LQ Zhang, POLYMERS, 10, 964 (2018). (DOI: 10.3390/polym10090964)

Mechanical properties of nanocrystalline nanoporous gold complicated by variation of grain and ligament: A molecular dynamics simulation, JJ Li and YH Xian and HJ Zhou and RN Wu and GM Hu and R Xia, SCIENCE CHINA- TECHNOLOGICAL SCIENCES, 61, 1353-1363 (2018). (DOI: 10.1007/s11431-018-9270-9)

Dislocation behaviors in nanotwinned diamond, JW Xiao and HZ Yang and XZ Wu and F Younus and P Li and B Wen and XY Zhang and YB Wang and YJ Tian, SCIENCE ADVANCES, 4, eaat8195 (2018). (DOI: 10.1126/sciadv.aat8195)

Atomistic Investigation of Anisotropic Nanoindentation Behavior of Nanotwinned Aluminum Containing Inclined Twin Boundaries, Y Liu and YF Duan and JJ Zhang, NANOMATERIALS, 8, 695 (2018). (DOI: 10.3390/nano8090695)

Atomic Scale Simulation on the Fracture Mechanism of Black Phosphorus Monolayer under Indentation, Y Liu and YH Liu and JB Luo, NANOMATERIALS, 8, 682 (2018). (DOI: 10.3390/nano8090682)

Impact of angular deviation from coincidence site lattice grain boundaries on hydrogen segregation and diffusion in alpha-iron, MH Hamza and MA Hendy and TM Hatem and JA El-Awady, MRS COMMUNICATIONS, 8, 1197-1203 (2018). (DOI: 10.1557/mrc.2018.186)

Electric field mediated separation of water-ethanol mixtures in carbon- nanotubes integrated in nanoporous graphene membranes, MP Borthakur and D Bandyopadhyay and G Biswas, FARADAY DISCUSSIONS, 209, 259-271 (2018). (DOI: 10.1039/c8fd00027a)

A Molecular Dynamics Study of the Mechanical Properties of Twisted Bilayer Graphene, A Liu and Q Peng, MICROMACHINES, 9, 440 (2018). (DOI: 10.3390/mi9090440)

Liquid-Crystalline Ordering of Filaments Formed by Bidisperse Amphiphilic Macromolecules, MK Glagolev and VV Vasilevskaya, POLYMER SCIENCE SERIES C, 60, 39-47 (2018). (DOI: 10.1134/S1811238218010046)

The Statistical Characteristics of Static Friction, J Wang and GF Wang and WK Yuan and JJ Bian, INTERNATIONAL JOURNAL OF APPLIED MECHANICS, 10, 1850087 (2018). (DOI: 10.1142/S1758825118500874)

Molecular Dynamics Investigation of Graphene Nanoplate Diffusion Behavior in Poly-alpha-Olefin Lubricating Oil, LP Wu and BY Song and LM Keer and L Gu, CRYSTALS, 8, 361 (2018). (DOI: 10.3390/cryst8090361)

Discrete element method analysis of small-strain stiffness under anisotropic stress states, HC Nguyen and C O’Sullivan and M Otsubo, GEOTECHNIQUE LETTERS, 8, 183-189 (2018). (DOI: 10.1680/jgele.17.00122)

Theoretical Study of Nanoporous Graphene Membranes for Natural Gas Purification, G Tronci and F Raffone and G Cicero, APPLIED SCIENCES- BASEL, 8, 1547 (2018). (DOI: 10.3390/app8091547)

Multi-parameter analysis of water flows in nanochannels, D Spetsiotis and F Sofos and TE Karakasidis and D Kasiteropoulou and A Liakopoulos, DESALINATION AND WATER TREATMENT, 125, 8-15 (2018). (DOI: 10.5004/dwt.2018.22961)

Si-29 NMR Chemical Shifts in Crystalline and Amorphous Silicon Nitrides, I Ponomarev and P Kroll, MATERIALS, 11, 1646 (2018). (DOI: 10.3390/ma11091646)

Study of Thermal Stability of Hydrotalcite and Carbon Dioxide Adsorption Behavior on Hydrotalcite-Derived Mixed Oxides Using Atomistic Simulations, MZY Gao and M Khalkhali and S Beck and P Choi and H Zhang, ACS OMEGA, 3, 12041-12051 (2018). (DOI: 10.1021/acsomega.8b01498)

Electrostatics of Nanoparticle-Wall Interactions within Nanochannels: Role of Double-Layer Structure and Ion-Ion Correlations, IS Sidhu and AL Frischknecht and PJ Atzberger, ACS OMEGA, 3, 11340-11353 (2018). (DOI: 10.1021/acsomega.8b01393)

Asymmetry of the atomic-level stress tensor in homogeneous and inhomogeneous materials, J Rigelesaiyin and A Diaz and WX Li and LM Xiong and YP Chen, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 474, 20180155 (2018). (DOI: 10.1098/rspa.2018.0155)

Thermal vibration contribution to continuum stress in the elastic regime, R Parthasarathy, MECHANICS RESEARCH COMMUNICATIONS, 92, 101-106 (2018). (DOI: 10.1016/j.mechrescom.2018.08.009)

Exploring adsorption of neutral aromatic pollutants onto graphene nanomaterials via molecular dynamics simulations and theoretical linear solvation energy relationships, Y Wang and J Comer and ZF Chen and JW Chen and JC Gumbart, ENVIRONMENTAL SCIENCE-NANO, 5, 2117-2128 (2018). (DOI: 10.1039/c8en00575c)

Homogeneous and heterogeneous dislocation nucleation in diamond, HZ Yang and JW Xiao and ZW Yao and XN Zhang and F Younus and R Melnik and B Wen, DIAMOND AND RELATED MATERIALS, 88, 110-117 (2018). (DOI: 10.1016/j.diamond.2018.07.005)

Particle Shape Control via Etching of Core@Shell Nanocrystals, A Leonardi and M Engel, ACS NANO, 12, 9186-9195 (2018). (DOI: 10.1021/acsnano.8b03759)

Discrete and Continuum Models for the Salt in Crowded Environments of Suspended Charged Particles, JE Molina and A Vasquez-Echeverri and DC Schwartz and JP Hernandez-Ortiz, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 4901-4913 (2018). (DOI: 10.1021/acs.jctc.8b00221)

Nanoserpents: Graphene Nanoribbon Motion on Two-Dimensional Hexagonal Materials, WG Ouyang and D Mandelli and M Urbakh and O Hod, NANO LETTERS, 18, 6009-6016 (2018). (DOI: 10.1021/acs.nanolett.8b02848)

Crumpled Aluminum Hydroxide Nanostructures as a Microenvironment Dysregulation Agent for Cancer Treatment, MI Lerner and G Mikhaylov and AA Tsukanov and AS Lozhkomoev and E Gutmanas and I Gotman and A Bratovs and V Turk and B Turk and SG Psakhye and O Vasiljeva, NANO LETTERS, 18, 5401-5410 (2018). (DOI: 10.1021/acs.nanolett.8b01592)

Evaluation and Refinement of the General AMBER Force Field for Nineteen Pure Organic Electrolyte Solvents, YS Zhang and Y Zhang and MJ McCready and EJ Maginn, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 63, 3488-3502 (2018). (DOI: 10.1021/acs.jced.8b00382)

Identifying the True Catalyst in the Reduction of 4-Nitrophenol: A Case Study Showing the Effect of Leaching and Oxidative Etching Using Ag Catalysts, E Menumerov and RA Hughes and SD Golze and RD Neal and TB Demille and JC Campanaro and KC Kotesky and S Rouvimov and S Neretina, ACS CATALYSIS, 8, 8879-8888 (2018). (DOI: 10.1021/acscatal.8b02325)

Second nearest-neighbor modified embedded-atom method interatomic potentials for the Pd-M (M = Al, Co, Cu, Fe, Mo, Ni, Ti) binary systems, GU Jeong and CS Park and HS Do and SM Park and BJ Lee, CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 62, 172-186 (2018). (DOI: 10.1016/j.calphad.2018.06.006)

Atomistic Simulation of the Interaction Between Point Defects and Twin Boundary, L Zhang and Y Shibuta and C Lu and XX Huang, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 255, 1800228 (2018). (DOI: 10.1002/pssb.201800228)

A highly effective energy mitigation system combining carbon nanotube and buckyballs, DY Hu and JX Hu and HL Jiang and J Xu, EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS, 227, 155-166 (2018). (DOI: 10.1140/epjst/e2018-00058-6)

Single asperity friction in the wear regime, YJ Yang and YG Shi, FRICTION, 6, 316-322 (2018). (DOI: 10.1007/s40544-018-0239-1)

Adhesive wear mechanisms uncovered by atomistic simulations, JF Molinari and R Aghababaei and T Brink and L Frerot and E Milanese, FRICTION, 6, 245-259 (2018). (DOI: 10.1007/s40544-018-0234-6)

Size-dependent coupled longitudinal-transverse vibration of five-fold twinned nanowires, Y Pinto and D Mordehai, EXTREME MECHANICS LETTERS, 23, 49-54 (2018). (DOI: 10.1016/j.eml.2018.07.006)

Translocation of a globular polymer through a hairy pore, A Mair and C Tung and A Cacciuto and I Coluzza, JOURNAL OF MOLECULAR LIQUIDS, 265, 603-610 (2018). (DOI: 10.1016/j.molliq.2018.06.009)

Multilayer graphene with a rippled structure for water desalination, E Soleimani and M Foroutan, JOURNAL OF MOLECULAR LIQUIDS, 265, 208-215 (2018). (DOI: 10.1016/j.molliq.2018.04.155)

Cosolvent effect on physical properties of 1,3-dimethyl imidazolium dimethyl phosphate and some theoretical insights on cellulose dissolution, PB Sanchez and B Gonzalez and J Salgado and AAH Padua and J Garcia, JOURNAL OF MOLECULAR LIQUIDS, 265, 114-120 (2018). (DOI: 10.1016/j.molliq.2018.04.064)

Porosity effects on oxygen ions diffusion in the yttria-stabilized zirconia (YSZ) by molecular dynamics simulation, XZ Wang and W Huang and C Zhu and QY Chen and S Pilla and GY Liang, JOURNAL OF MOLECULAR LIQUIDS, 265, 31-35 (2018). (DOI: 10.1016/j.molliq.2018.05.111)

Student Cluster Competition 2017, team Nanyang Technological University: Reproducing vectorization of the Tersoff multi-body potential on the Intel Broadwell architecture, SY Liu and MR Hao and BS Lee, PARALLEL COMPUTING, 77, 118-124 (2018). (DOI: 10.1016/j.parco.2018.06.006)

Characterizing MPI matching via trace-based simulation, KB Ferreira and S Levy and K Pedretti and RE Grant, PARALLEL COMPUTING, 77, 57-83 (2018). (DOI: 10.1016/j.parco.2018.05.005)

Structural stability and buckling analysis of a series of carbon nanotorus using molecular dynamics simulations, S Ajori and R Ansari and R Hassani and S Haghighi, JOURNAL OF MOLECULAR MODELING, 24, 263 (2018). (DOI: 10.1007/s00894-018-3786-5)

Understanding photocatalytic overall water splitting on CoO nanoparticles: Effects of facets, surface stoichiometry, and the CoO/water interface, KW Park and AM Kolpak, JOURNAL OF CATALYSIS, 365, 115-124 (2018). (DOI: 10.1016/j.jcat.2018.06.021)

Microporous membranes comprising conjugated polymers with rigid backbones enable ultrafast organic-solvent nanofiltration, B Liang and H Wang and XH Shi and BY Shen and X He and ZA Ghazi and NA Khan and H Sin and AM Khattak and LS Li and ZY Tang, NATURE CHEMISTRY, 10, 961-967 (2018). (DOI: 10.1038/s41557-018-0093-9)

Contact dynamics of nanodroplets in carbon nanotubes: effects of electric field, tube radius, and salt ions, QQ Cao, MICROFLUIDICS AND NANOFLUIDICS, 22, 98 (2018). (DOI: 10.1007/s10404-018-2116-7)

Poly (n-butyl cyanoacrylate) as a nanocarrier for rivastigmine transport across the blood-brain barrier in Alzheimer’s disease treatment: a perspective from molecular dynamics simulations, SV Mousavi and SM Hashemianzadeh, JOURNAL OF MOLECULAR MODELING, 24, 252 (2018). (DOI: 10.1007/s00894-018-3799-0)

Molecular-dynamics simulations of solid phase epitaxy in silicon: Effects of system size, simulation time, and ensemble, K Kohno and M Ishimaru, JAPANESE JOURNAL OF APPLIED PHYSICS, 57, 095503 (2018). (DOI: 10.7567/JJAP.57.095503)

Molecular dynamics simulation of elastic-plastic deformation associated with tool-workpiece contact in force sensor-integrated fast tool servo, YD Cai and YL Chen and Y Shimizu and S Ito and W Gao, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART B-JOURNAL OF ENGINEERING MANUFACTURE, 232, 1893-1902 (2018). (DOI: 10.1177/0954405416673116)

Influence of electric fields on the efficiency of multilayer graphene membrane, M Kargar and FK Varnamkhasti and A Lohrasebi, JOURNAL OF MOLECULAR MODELING, 24, 241 (2018). (DOI: 10.1007/s00894-018-3774-9)

Phonon dispersion evolution in uniaxially strained aluminum crystal, R Parthasarathy and A Misra and S Aryal and LZ Ouyang, CONTINUUM MECHANICS AND THERMODYNAMICS, 30, 1027-1038 (2018). (DOI: 10.1007/s00161-018-0655-5)

Contribution of austenite-martensite transformation to deformability of advanced high strength steels: From atomistic mechanisms to microstructural response, F Maresca and VG Kouznetsova and MGD Geers and WA Curtin, ACTA MATERIALIA, 156, 463-478 (2018). (DOI: 10.1016/j.actamat.2018.06.028)

From metallic glasses to nanocrystals: Molecular dynamics simulations on the crossover from glass-like to grain-boundary-mediated deformation behaviour, T Brink and K Albe, ACTA MATERIALIA, 156, 205-214 (2018). (DOI: 10.1016/j.actamat.2018.06.036)

Spatially-correlated site occupancy in the nonstoichiometric meta- stable epsilon-Al60Sm11 phase during devitrification of Al-10.2 at.% Sm glasses, L Yang and F Zhang and FQ Meng and L Zhou and Y Sun and X Zhao and Z Ye and MJ Kramer and CZ Wang and KM Ho, ACTA MATERIALIA, 156, 97-103 (2018). (DOI: 10.1016/j.actamat.2018.05.024)

Dislocation-assisted linear complexion formation driven by segregation, V Turlo and TJ Rupert, SCRIPTA MATERIALIA, 154, 25-29 (2018). (DOI: 10.1016/j.scriptamat.2018.05.014)

Solute effects on interfacial dislocation emission in nanomaterials: Nucleation site competition and neutralization, V Borovikov and MI Mendelev and AH King, SCRIPTA MATERIALIA, 154, 12-15 (2018). (DOI: 10.1016/j.scriptamat.2018.05.011)

Computational modeling of magnetic particle margination within blood flow through LAMMPS, HL Ye and ZQ Shen and Y Li, COMPUTATIONAL MECHANICS, 62, 457-476 (2018). (DOI: 10.1007/s00466-017-1508-y)

Classical interatomic potential for quaternary Ni-Fe-Cr-Pd solid solution alloys, G Bonny and D Chakraborty and S Pandey and A Manzoor and N Castin and SR Phillpot and DS Aidhy, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 065014 (2018). (DOI: 10.1088/1361-651X/aad2e7)

Effects of strain rate and annealing temperature on tensile properties of nanocrystalline diamond, C Huang and XH Peng and B Yang and X Chen and QB Li and DQ Yin and T Fu, CARBON, 136, 320-328 (2018). (DOI: 10.1016/j.carbon.2018.04.052)

Effect of lattice stacking orientation and local thickness variation on the mechanical behavior of few layer graphene oxide, T Cui and S Mukherjee and CH Cao and PM Sudeep and J Tam and PM Ajayan and CV Singh and Y Sun and T Filleter, CARBON, 136, 168-175 (2018). (DOI: 10.1016/j.carbon.2018.04.074)

W and X Photoluminescence Centers in Crystalline Si: Chasing Candidates at Atomic Level Through Multiscale Simulations, M Aboy and I Santos and P Lopez and LA Marques and L Pelaz, JOURNAL OF ELECTRONIC MATERIALS, 47, 5045-5049 (2018). (DOI: 10.1007/s11664-018-6300-z)

Identification of Extended Defect Atomic Configurations in Silicon Through Transmission Electron Microscopy Image Simulation, I Santos and M Ruiz and M Aboy and LA Marques and P Lopez and L Pelaz, JOURNAL OF ELECTRONIC MATERIALS, 47, 4955-4958 (2018). (DOI: 10.1007/s11664-018-6140-x)

Cohesive laws for shearing of iron/precipitate interfaces, A Elzas and TPC Klaver and BJ Thijsse, COMPUTATIONAL MATERIALS SCIENCE, 152, 417-429 (2018). (DOI: 10.1016/j.commatsci.2018.03.047)

Evolution of nanostructure and mechanical properties of silver nano- particle in the confined region between graphene sheets: An atomistic investigation, S Kumar and SK Das and SK PattanayeK, COMPUTATIONAL MATERIALS SCIENCE, 152, 393-407 (2018). (DOI: 10.1016/j.commatsci.2018.06.021)

MD-based characterization of plastic deformation in Cu/Ag nanocomposites via dislocation extraction analysis: Effects of nanosized surface porosities and voids, A Kardani and A Montazeri, COMPUTATIONAL MATERIALS SCIENCE, 152, 381-392 (2018). (DOI: 10.1016/j.commatsci.2018.06.018)

Atomistic simulation study of the hydrogen diffusion in nickel, E Torres and J Pencer and DD Radford, COMPUTATIONAL MATERIALS SCIENCE, 152, 374-380 (2018). (DOI: 10.1016/j.commatsci.2018.06.002)

Failure mechanisms in pre-cracked Ni-graphene nanocomposites, SE Muller and RR Santhapuram and AK Nair, COMPUTATIONAL MATERIALS SCIENCE, 152, 341-350 (2018). (DOI: 10.1016/j.commatsci.2018.06.013)

Atomistic study of the bending properties of silicon nanowires, XR Zhuo and HG Beom, COMPUTATIONAL MATERIALS SCIENCE, 152, 331-336 (2018). (DOI: 10.1016/j.commatsci.2018.06.009)

Point defect effects on the thermal conductivity of beta-SiC by molecular dynamics simulations, YC Mao and YY Li and YH Xiong and W Xiao, COMPUTATIONAL MATERIALS SCIENCE, 152, 300-307 (2018). (DOI: 10.1016/j.commatsci.2018.05.050)

Strengthening mechanism of gradient nanostructured body-centred cubic iron film: From inverse Hall-Petch to classic Hall-Petch, QH Fang and L Li and J Li and H Wu, COMPUTATIONAL MATERIALS SCIENCE, 152, 236-242 (2018). (DOI: 10.1016/j.commatsci.2018.06.001)

Diffusion kinetics of transient liquid phase bonding of Ni-based superalloy with Ni nanoparticles: A molecular dynamics perspective, JQ Wang and S Shin and AM Hu and JK Wilt, COMPUTATIONAL MATERIALS SCIENCE, 152, 228-235 (2018). (DOI: 10.1016/j.commatsci.2018.05.056)

Designing nanoindentation simulation studies by appropriate indenter choices: Case study on single crystal tungsten, S Goel and G Cross and A Stukowski and E Gamsjager and B Beake and A Agrawal, COMPUTATIONAL MATERIALS SCIENCE, 152, 196-210 (2018). (DOI: 10.1016/j.commatsci.2018.04.044)

Mechanical behavior of Cu-W interface systems upon tensile loading from molecular dynamics simulations, GC Ma and JL Fan and HR Gong, COMPUTATIONAL MATERIALS SCIENCE, 152, 165-168 (2018). (DOI: 10.1016/j.commatsci.2018.05.030)

Vibrational and thermoelastic properties of bcc iron from selected EAM potentials, D Dragoni and D Ceresoli and N Marzari, COMPUTATIONAL MATERIALS SCIENCE, 152, 99-106 (2018). (DOI: 10.1016/j.commatsci.2018.05.038)

Atomistic study on the super-elasticity of nanocrystalline NiTi shape memory alloy subjected to a cyclic deformation, B Wang and GZ Kang and QH Kan and WP Wu and K Zhou and C Yu, COMPUTATIONAL MATERIALS SCIENCE, 152, 85-92 (2018). (DOI: 10.1016/j.commatsci.2018.05.033)

Evaluation of the structure and properties for the high-temperature phase of zirconium from the atomistic simulations, DE Smirnova and SV Starikov and IS Gordeev, COMPUTATIONAL MATERIALS SCIENCE, 152, 51-59 (2018). (DOI: 10.1016/j.commatsci.2018.05.025)

Molecular dynamics simulations of displacement cascades in nanotwinned Cu, B Li and HY Li and SN Luo, COMPUTATIONAL MATERIALS SCIENCE, 152, 38-42 (2018). (DOI: 10.1016/j.commatsci.2018.04.055)

Atomistic simulation of shape memory effect (SME) and superelasticity (SE) in nano-porous NiTi shape memory alloy (SMA), S Gur and GN Frantziskonis and K Muralidharan, COMPUTATIONAL MATERIALS SCIENCE, 152, 28-37 (2018). (DOI: 10.1016/j.commatsci.2018.05.031)

Influence of loading directions on dislocation slip mechanism of nanotwinned Ni with void defect at the twin boundary, J Ding and HN Zhao and LS Wang and X Huang and J Wang and K Song and SQ Lu and XG Zeng, COMPUTATIONAL MATERIALS SCIENCE, 152, 1-11 (2018). (DOI: 10.1016/j.commatsci.2018.05.026)

Computational modeling of graphene nanopore for using in DNA sequencing devices, R Abadi and M Izadifar and M Sepahi and N Alajlan and T Rabczuk, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 103, 403-416 (2018). (DOI: 10.1016/j.physe.2018.05.003)

Thermal conductivity of single-layer MoS2: A comparative study between 1H and 1T ‘ phases, C Zhang and CX Wang and T Rabczuk, PHYSICA E-LOW- DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 103, 294-299 (2018). (DOI: 10.1016/j.physe.2018.06.007)

Molecular dynamics simulations of high-energy displacement cascades in hcp-Zr, W Zhou and JT Tian and QJ Feng and J Zheng and XK Liu and JM Xue and DZ Qian and SM Peng, JOURNAL OF NUCLEAR MATERIALS, 508, 540-545 (2018). (DOI: 10.1016/j.jnucmat.2018.06.002)

Effects of the short-range repulsive potential on cascade damage in iron, J Byggmastar and F Granberg and K Nordlund, JOURNAL OF NUCLEAR MATERIALS, 508, 530-539 (2018). (DOI: 10.1016/j.jnucmat.2018.06.005)

Impact of a dense helium-bubble superlattice on the deformation of copper by twinning, IS Winter and ZJ Wang and P Hosemann and DC Chrzan, JOURNAL OF NUCLEAR MATERIALS, 508, 481-487 (2018). (DOI: 10.1016/j.jnucmat.2018.05.056)

Molecular dynamics simulation of hydrogen and helium trapping in tungsten, P Grigorev and A Zinovev and D Terentyev and G Bonny and EE Zhurkin and G Van Oost and JM Noterdaeme, JOURNAL OF NUCLEAR MATERIALS, 508, 451-458 (2018). (DOI: 10.1016/j.jnucmat.2018.05.052)

Microscopic origin of black spot defect swelling in single crystal 3C- SiC, KY Fung and YR Lin and PJ Yu and JJ Kai and A Hu, JOURNAL OF NUCLEAR MATERIALS, 508, 292-298 (2018). (DOI: 10.1016/j.jnucmat.2018.05.054)

Calculation of the displacement energy of alpha and gamma uranium, B Beeler and YF Zhang and M Okuniewski and C Deo, JOURNAL OF NUCLEAR MATERIALS, 508, 181-194 (2018). (DOI: 10.1016/j.jnucmat.2018.05.039)

Modified embedded-atom method interatomic potential for Mg-Y alloys, R Ahmad and S Groh and M Ghazisaeidi and WA Curtin, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 065010 (2018). (DOI: 10.1088/1361-651X/aacfd2)

A novel model for analysis of multilayer graphene sheets taking into account the interlayer shear effect, M Nikfar and M Asghari, MECCANICA, 53, 3061-3082 (2018). (DOI: 10.1007/s11012-018-0861-z)

A nonlocal continuum model for the buckling of carbon honeycombs, J Zhang, MECCANICA, 53, 2999-3013 (2018). (DOI: 10.1007/s11012-018-0854-y)

Hit or Miss: Sensor Design via Scaled Collision Theory, WJ Zhang and S Nazarian and M Wang and SW Cranford, JOURNAL OF ENGINEERING MECHANICS, 144, 04018076 (2018). (DOI: 10.1061/(ASCE)EM.1943-7889.0001487)

Atomistic simulation of phosphorus segregation to Sigma 3 (111) symmetrical tilt grain boundary in alpha-iron, K Ebihara and T Suzudo, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 065005 (2018). (DOI: 10.1088/1361-651X/aace6a)

Uncertainties in the predictions of thermo-physical properties of thermo-plastic polymers via molecular dynamics, L Alzate-Vargas and ME Fortunato and B Haley and CY Li and CM Colina and A Strachan, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 065007 (2018). (DOI: 10.1088/1361-651X/aace68)

Modelling electron beam induced dynamics in metallic nanoclusters, D Knez and M Schnedlitz and M Lasserus and A Schiffmann and WE Ernst and F Hofer, ULTRAMICROSCOPY, 192, 69-79 (2018). (DOI: 10.1016/j.ultramic.2018.05.007)

Efficient mesoscale hydrodynamics: Multiparticle collision dynamics with massively parallel GPU acceleration, MP Howard and AZ Panagiotopoulos and A Nikoubashman, COMPUTER PHYSICS COMMUNICATIONS, 230, 10-20 (2018). (DOI: 10.1016/j.cpc.2018.04.009)

Thermal diode using controlled capillary in heterogeneous nanopores, T Avanessian and G Hwang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 124, 201-209 (2018). (DOI: 10.1016/j.ijheatmasstransfer.2018.03.039)

Mechanical instabilities in the modeling of phase transitions of titanium, D Dickel and CD Barrett and RL Carino and MI Baskes and MF Horstemeyer, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 065002 (2018). (DOI: 10.1088/1361-651X/aac95d)

Energetic design of grain boundary networks for toughening of nanocrystalline oxides, A Bokov and SL Zhang and L Feng and SJ Dillon and R Faller and RHR Castro, JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 38, 4260-4267 (2018). (DOI: 10.1016/j.jeurceramsoc.2018.05.007)

Scratching an Al/Si Interface: Molecular Dynamics Study of a Composite Material, ZB Zhang and IA Alhafez and HM Urbassek, TRIBOLOGY LETTERS, 66, 86 (2018). (DOI: 10.1007/s11249-018-1038-6)

Graphene oxide nanosheets synthesized by ultrasound: Experiment versus MD simulation, A Esmaeili and MH Entezari and EK Goharshadi, APPLIED SURFACE SCIENCE, 451, 112-120 (2018). (DOI: 10.1016/j.apsusc.2018.04.214)

Full Phase Diagram of Active Brownian Disks: From Melting to Motility- Induced Phase Separation, P Digregorio and D Levis and A Suma and LF Cugliandolo and G Gonnella and I Pagonabarraga, PHYSICAL REVIEW LETTERS, 121, 098003 (2018). (DOI: 10.1103/PhysRevLett.121.098003)

Atomistic-to-continuum description of edge dislocation core: Unification of the Peierls-Nabarro model with linear elasticity, M Boleininger and TD Swinburne and SL Dudarev, PHYSICAL REVIEW MATERIALS, 2, 083803 (2018). (DOI: 10.1103/PhysRevMaterials.2.083803)

Adsorption Dynamics and Structure of Polycations on Citrate-Coated Gold Nanoparticles, G Chong and R Hernandez, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 19962-19969 (2018). (DOI: 10.1021/acs.jpcc.8b05202)

Principles and Mechanisms of Strain-Dependent Thermal Conductivity of Polycrystalline Graphene with Varying Grain Sizes and Surface Hydrogenation, AR Wei and QH Liu and HM Yao and Y Li and YF Li, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 19869-19879 (2018). (DOI: 10.1021/acs.jpcc.8b03393)

Using Femtosecond Laser Irradiation To Grow the Belly of Gold Nanorods, P Diaz-Nunez and G Gonzalez-Rubio and A Prada and JG Izquierdo and A Rivera and L Banares and A Guerrero-Martinez and O Pena- Rodriguez, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 19816-19822 (2018). (DOI: 10.1021/acs.jpcc.8b06375)

Stabilizing Dipolar Interactions Drive Specific Molecular Structure at the Water Liquid-Vapor Interface, QA Besford and MY Liu and AJ Christoffersonk, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 8309-8314 (2018). (DOI: 10.1021/acs.jpcb.8b06464)

Atomistic Simulation of Gas Uptake and Interface-Induced Disordering in Solid Phases of an Organic Ionic Plastic Crystal, VS Kandagal and FF Chen and JM Pringle and M Forsyth, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 8274-8283 (2018). (DOI: 10.1021/acs.jpcb.8b05444)

Molecular dynamics simulations of the wetting behavior of carbon nanotubes in liquid copper, BT Susi and JF Tu, COMPUTERS & FLUIDS, 172, 19-28 (2018). (DOI: 10.1016/j.compfluid.2018.06.004)

Unique Symmetry-Breaking Phenomenon during the Self-assembly of Macroions Elucidated by Simulation, ZN Liu and TB Liu and M Tsige, SCIENTIFIC REPORTS, 8, 13076 (2018). (DOI: 10.1038/s41598-018-31533-z)

Thermal Transport across SiC-Water Interfaces, CU Gonzalez-Valle and S Kumar and B Ramos-Alvarado, ACS APPLIED MATERIALS & INTERFACES, 10, 29179-29186 (2018). (DOI: 10.1021/acsami.8b10307)

Substrate-Dependent Morphology and Its Effect on Electrical Mobility of Doped Poly(3,4-ethylenedioxythiophene) (PEDOT) Thin Films, JF Franco- Gonzalez and N Rolland and IV Zozoulenko, ACS APPLIED MATERIALS & INTERFACES, 10, 29115-29126 (2018). (DOI: 10.1021/acsami.8b08774)

Formation and Mechanical Behavior of Nanocomposite Superstructures from Interlayer Bonding in Twisted Bilayer Graphene, MX Chen and AR Muniz and D Maroudas, ACS APPLIED MATERIALS & INTERFACES, 10, 28898-28908 (2018). (DOI: 10.1021/acsami.8b09741)

Role of hydrogen bonding in hysteresis observed in sorption-induced swelling of soft nanoporous polymers, MY Chen and B Coasne and R Guyer and D Derome and J Carmeliet, NATURE COMMUNICATIONS, 9, 3507 (2018). (DOI: 10.1038/s41467-018-05897-9)

Shear-induced parallel and transverse alignments of cylinders in thin films of diblock copolymers, YL Chen and Q Xu and YF Jin and X Qian and R Ma and J Liu and DX Yang, SOFT MATTER, 14, 6635-6647 (2018). (DOI: 10.1039/c8sm00833g)

In-plane thermal transport in black phosphorene/graphene layered heterostructures: a molecular dynamics study, T Liang and P Zhang and P Yuan and SP Zhai, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 21151-21162 (2018). (DOI: 10.1039/c8cp02831a)

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Spontaneous curling of freestanding Janus monolayer transition-metal dichalcogenides, QL Xiong and JL Zhou and J Zhang and T Kitamura and ZH Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 20988-20995 (2018). (DOI: 10.1039/c8cp02011f)

Temperature response of soft ionizable polymer nanoparticles, S Wijesinghe and D Perahia and GS Grest, JOURNAL OF CHEMICAL PHYSICS, 149, 084903 (2018). (DOI: 10.1063/1.5043226)

The pressure in interfaces having cylindrical geometry, CK Addington and Y Long and KE Gubbins, JOURNAL OF CHEMICAL PHYSICS, 149, 084109 (2018). (DOI: 10.1063/1.5037054)

Effect of interlayer space on the structure and Poisson’s ratio of a graphene/MoS2 tubular van der Waals heterostructure, YW Tan and JW Jiang, JOURNAL OF APPLIED PHYSICS, 124, 084302 (2018). (DOI: 10.1063/1.5037392)

Lubrication in polymer-brush bilayers in the weak interpenetration regime: Molecular dynamics simulations and scaling theories, PR Desai and S Das, PHYSICAL REVIEW E, 98, 022503 (2018). (DOI: 10.1103/PhysRevE.98.022503)

Universal Knot Spectra for Confined Polymers, L Dai and PS Doyle, MACROMOLECULES, 51, 6327-6333 (2018). (DOI: 10.1021/acs.macromol.8b01340)

Nanopores as Switchable Gates for Nanoparticles: A Molecular Dynamics Study, CW Li and H Merlitz and CX Wu and JU Sommer, MACROMOLECULES, 51, 6238-6247 (2018). (DOI: 10.1021/acs.macromol.8b01149)

Dynamic Contact Angles and Mechanisms of Motion of Water Droplets Moving on Nanopillared Superhydrophobic Surfaces: A Molecular Dynamics Simulation Study, H Li and TY Yan and KA Fichthorn and SR Yu, LANGMUIR, 34, 9917-9926 (2018). (DOI: 10.1021/acs.langmuir.8b01324)

Lithium Conductivity and Meyer-Neldel Rule in Li3PO4-Li3VO4-Li4GeO4 Lithium Superionic Conductors, S Muy and JC Bachman and HH Chang and L Giordano and F Maglia and S Lupart and P Lamp and WG Zeier and Y Shao- Horn, CHEMISTRY OF MATERIALS, 30, 5573-5582 (2018). (DOI: 10.1021/acs.chemmater.8b01504)

Generating carbon schwarzites via zeolite-templating, E Braun and YJ Lee and SM Moosavi and S Barthel and R Mercado and IA Baburin and DM Proserpio and B Smit, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 115, EB116-EB124 (2018). (DOI: 10.1073/pnas.1805062115)

Influence of particle size and shape on their margination and wall- adhesion: implications in drug delivery vehicle design across nano-to- micro scale, M Cooley and A Sarode and M Hoore and DA Fedosov and S Mitragotri and A Sen Gupta, NANOSCALE, 10, 15350-15364 (2018). (DOI: 10.1039/c8nr04042g)

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Propagative and diffusive regimes of acoustic damping in bulk amorphous material, YM Beltukov and DA Parshin and VM Giordano and A Tanguy, PHYSICAL REVIEW E, 98, 023005 (2018). (DOI: 10.1103/PhysRevE.98.023005)

Implementing molecular dynamics simulation on the Sunway TaihuLight system with heterogeneous many-core processors, WQ Dong and KL Li and LT Kang and Z Quan and KQ Li, CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE, 30, e4468 (2018). (DOI: 10.1002/cpe.4468)

Molecular dynamics simulations of liquid-liquid phase equilibrium of ternary methanol/water/hydrocarbon mixtures, XY Wang and XH Gu and S Murad, FLUID PHASE EQUILIBRIA, 470, 109-119 (2018). (DOI: 10.1016/j.fluid.2017.11.006)

Molecular dynamics simulation and experimental validation by X-ray data of hydroxyapatite crystalline structures, CLM Camargo and NS Resende and CAC Perez and CRA Abreu and VMM Salim and FW Tavares, FLUID PHASE EQUILIBRIA, 470, 60-67 (2018). (DOI: 10.1016/j.fluid.2017.11.007)

Thermodynamic analysis of Lennard-Jones binary mixtures using Kirkwood- Buff theory, AA Galata and SD Anogiannakis and DN Theodorou, FLUID PHASE EQUILIBRIA, 470, 25-37 (2018). (DOI: 10.1016/j.fluid.2017.11.003)

Strain-induced variant selection in heterogeneous nucleation of alpha- Ti at screw dislocations in beta-Ti, M Poschmann and J Lin and H Geerlings and IS Winter and DC Chrzan, PHYSICAL REVIEW MATERIALS, 2, 083606 (2018). (DOI: 10.1103/PhysRevMaterials.2.083606)

Active site localization of methane oxidation on Pt nanocrystals, D Kim and M Chung and J Carnis and S Kim and K Yun and J Kang and W Cha and MJ Cherukara and E Maxey and R Harder and K Sasikumar and SKRS Sankaranarayanan and A Zozulya and M Sprung and D Riu and H Kim, NATURE COMMUNICATIONS, 9, 3422 (2018). (DOI: 10.1038/s41467-018-05464-2)

Understanding Surfactant Stabilization of MoS2 Nanosheets in Aqueous Dispersions from Zeta Potential Measurements and Molecular Dynamics Simulations, A Gupta and S Vasudevan, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 19243-19250 (2018). (DOI: 10.1021/acs.jpcc.8b05922)

Adsorption Contraction Mechanics: Understanding Breathing Energetics in Isoreticular Metal-Organic Frameworks, S Krause and JD Evans and V Bon and I Senkovska and S Ehrling and U Stoeck and PG Yot and P Iacomi and P Llewellyn and G Maurin and FX Coudert and S Kaskel, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 19171-19179 (2018). (DOI: 10.1021/acs.jpcc.8b04549)

Water in Narrow Carbon Nanotubes: Roughness Promoted Diffusion Transition, W Cao and LL Huang and M Ma and LH Lu and XH Lu, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 19124-19132 (2018). (DOI: 10.1021/acs.jpcc.8b02929)

Ice Nucleation on a Graphite Surface in the Presence of Nanoparticles, AK Metya and JK Singh, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 19056-19066 (2018). (DOI: 10.1021/acs.jpcc.8b05989)

Diffusivity of Mono- and Divalent Salts and Water in Polyelectrolyte Desalination Membranes, D Aryal and V Ganesan, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 8098-8110 (2018). (DOI: 10.1021/acs.jpcb.8b05979)

Origin of Hydrophilic Surface Functionalization-Induced Thermal Conductance Enhancement across Solid-Water Interfaces, DZ Huang and RM Ma and T Zhang and TF Luo, ACS APPLIED MATERIALS & INTERFACES, 10, 28159-28165 (2018). (DOI: 10.1021/acsami.8b03709)

Photoacoustic Sensing of Trapped Fluids in Nanoporous Thin Films: Device Engineering and Sensing Scheme, G Benetti and M Gandolfi and MJ Van Bael and L Gavioli and C Giannetti and C Caddeo and F Banfi, ACS APPLIED MATERIALS & INTERFACES, 10, 27947-27954 (2018). (DOI: 10.1021/acsami.8b07925)

Renormalization of Ionic Solvation Shells in Nanochannels, K Zhou and ZP Xu, ACS APPLIED MATERIALS & INTERFACES, 10, 27801-27809 (2018). (DOI: 10.1021/acsami.8b09232)

Interfacial effect on deformation and failure of Al/Cu nanolaminates under shear loading, C Lv and J Yang and XP Zhang and Y Cai and XY Liu and GJ Wang and SN Luo, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 51, 335301 (2018). (DOI: 10.1088/1361-6463/aad2a8)

The impact of tilt grain boundaries on the thermal transport in perovskite SrTiO3 layered nanostructures. A computational study, SR Yeandel and M Molinari and SC Parker, NANOSCALE, 10, 15010-15022 (2018). (DOI: 10.1039/c8nr02234h)

A combined molecular dynamics simulation and quantum mechanics study on the physisorption biodegradable CBNAILs on h-BN nanosheets, M Torkzadeh and M Moosavi, JOURNAL OF CHEMICAL PHYSICS, 149, 074704 (2018). (DOI: 10.1063/1.5039476)

Increase in local crystalline order across the limit of stability leads to cubic-hexagonal stacking in supercooled monatomic (mW) water, N Pingua and PA Apte, JOURNAL OF CHEMICAL PHYSICS, 149, 074506 (2018). (DOI: 10.1063/1.5047464)

Chemical potential calculations in non-homogeneous liquids, C Perego and O Valsson and M Parrinello, JOURNAL OF CHEMICAL PHYSICS, 149, 072305 (2018). (DOI: 10.1063/1.5024631)

Heterogeneous seeded molecular dynamics as a tool to probe the ice nucleating ability of crystalline surfaces, P Pedevilla and M Fitzner and GC Sosso and A Michaelides, JOURNAL OF CHEMICAL PHYSICS, 149, 072327 (2018). (DOI: 10.1063/1.5029336)

Development of a generalized hybrid Monte Carlo algorithm to generate the multicanonical ensemble with applications to molecular systems, N Mukuta and S Miura, JOURNAL OF CHEMICAL PHYSICS, 149, 072322 (2018). (DOI: 10.1063/1.5028466)

Forward-flux sampling with jumpy order parameters, A Haji-Akbari, JOURNAL OF CHEMICAL PHYSICS, 149, 072303 (2018). (DOI: 10.1063/1.5018303)

A mixed alchemical and equilibrium dynamics to simulate hetrogeneous dense fluids: Illustration for Lennard-Jones mixtures and phospholipid membranes, A Fathizadeh and R Elber, JOURNAL OF CHEMICAL PHYSICS, 149, 072325 (2018). (DOI: 10.1063/1.5027078)

Isomerization kinetics of flexible molecules in the gas phase: Atomistic versus coarse-grained sampling, C Falvo and A Gamboa-Suarez and S Cazayus-Claverie and P Parneix and F Calvo, JOURNAL OF CHEMICAL PHYSICS, 149, 072334 (2018). (DOI: 10.1063/1.5026688)

Atomistic and mesoscale simulation of sodium and potassium adsorption in cement paste, A Dufresne and J Arayro and T Zhou and K Ioannidou and FJ Ulm and R Pellenq and LK Beland, JOURNAL OF CHEMICAL PHYSICS, 149, 074705 (2018). (DOI: 10.1063/1.5042755)

Atomistic model of xenon gas bubble re-solution rate due to thermal spike in uranium oxide, W Setyawan and MWD Cooper and KJ Roche and RJ Kurtz and BP Uberuaga and DA Andersson and BD Wirth, JOURNAL OF APPLIED PHYSICS, 124, 075107 (2018). (DOI: 10.1063/1.5042770)

Combined Experimental and Simulation Study of Amplitude Modulation Atomic Force Microscopy Measurements of Self-Assembled Monolayers in Water, XL Hu and W Nanney and K Umeda and T Ye and A Martini, LANGMUIR, 34, 9627-9633 (2018). (DOI: 10.1021/acs.langmuir.8b01609)

Molecular structure, dynamics, and mechanical behavior of sodium aluminosilicate hydrate (NASH) gel at elevated temperature: a molecular dynamics study, DS Hou and Y Zhang and TJ Yang and JR Zhang and HF Pei and JL Zhang and JY Jiang and T Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 20695-20711 (2018). (DOI: 10.1039/c8cp03411g)

Atomistic insights into the exothermic self-sustained alloying of Al- shell/Ni-core nanoparticle triggered by laser irradiation, YM Rong and PF Ji and MZ He and YW Zhang and Y Tang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 20398-20405 (2018). (DOI: 10.1039/c8cp03017k)

A New Generation of Cool White Dwarf Atmosphere Models. I. Theoretical Framework and Applications to DZ Stars, S Blouin and P Dufour and NF Allard, ASTROPHYSICAL JOURNAL, 863, 184 (2018). (DOI: 10.3847/1538-4357/aad4a9)

Room-temperature mechanocaloric effects in lithium-based superionic materials, AK Sagotra and DW Chu and C Cazorla, NATURE COMMUNICATIONS, 9, 3337 (2018). (DOI: 10.1038/s41467-018-05835-9)

Properties of planetary silicate melts by molecular dynamics simulation, T Dufils and N Sator and B Guillot, CHEMICAL GEOLOGY, 493, 298-315 (2018). (DOI: 10.1016/j.chemgeo.2018.06.003)

Granular silo flow of inelastic dumbbells: Clogging and its reduction, AVK Reddy and S Kumar and KA Reddy and J Talbot, PHYSICAL REVIEW E, 98, 022904 (2018). (DOI: 10.1103/PhysRevE.98.022904)

Buckling behaviors of single-walled carbon nanotubes inserted with a linear carbon-atom chain, CH Zhu and YF Chen and RM Liu and JH Zhao, NANOTECHNOLOGY, 29, 335704 (2018). (DOI: 10.1088/1361-6528/aac84f)

Computational Studies of Nanographene Systems: Extended Discotics, Covalently Linked “Supermolecules,” and Functionalized Supramolecular Assemblies, OG Ziogos and S Konstantinopoulos and L Tsetseris and DN Theodorou, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 18715-18731 (2018). (DOI: 10.1021/acs.jpcc.8b04576)

Complex Behavior of Ordered and Icelike Water in Carbon Nanotubes near Its Bulk Boiling Point, J Cobena-Reyes and RK Kalia and M Sahimi, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 4746-4752 (2018). (DOI: 10.1021/acs.jpclett.8b01953)

“Two-Phase” Thermodynamics of the Frenkel Line, TJ Yoon and MY Ha and WB Lee and YW Lee, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 4550-4554 (2018). (DOI: 10.1021/acs.jpclett.8b01955)

Accelerated ReaxFF Simulations for Describing the Reactive Cross- Linking of Polymers, A Vashisth and C Ashraf and WW Zhang and CE Bakis and ACT van Duin, JOURNAL OF PHYSICAL CHEMISTRY A, 122, 6633-6642 (2018). (DOI: 10.1021/acs.jpca.8b03826)

Damage and Failure of Axonal Microtubule under Extreme High Strain Rate: An In-Silico Molecular Dynamics Study, YT Wu and A Adnan, SCIENTIFIC REPORTS, 8, 12260 (2018). (DOI: 10.1038/s41598-018-29804-w)

Isokinetic approach in logarithmic mean-force dynamics for on-the-fly free energy reconstruction, T Morishita and T Nakamura and W Shinoda and AM Ito, CHEMICAL PHYSICS LETTERS, 706, 633-640 (2018). (DOI: 10.1016/j.cplett.2018.07.011)

First-principles molecular dynamics study of ionic structure and transport properties of LiF-NaF-AlF3 molten salt, XJ Lv and ZX Han and JG Chen and LX Jiang and ZM Xu and QS Liu, CHEMICAL PHYSICS LETTERS, 706, 237-242 (2018). (DOI: 10.1016/j.cplett.2018.06.005)

Resin filling into nano-sized pore on metal surface analyzed by all- atom molecular dynamics simulation over a variety of resin and pore sizes, H Mori and N Matubayasi, POLYMER, 150, 360-370 (2018). (DOI: 10.1016/j.polymer.2018.06.052)

Achieving Large Volumetric Gas Storage Capacity in Metal-Organic Frameworks by Kinetic Trapping: A Case Study of Xenon Loading in MFU-4, H Bunzen and F Kolbe and A Kalytta-Mewes and G Sastre and E Brunner and D Volkmer, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 140, 10191-10197 (2018). (DOI: 10.1021/jacs.8b04582)

Role of hydration energy and co-ions association on monovalent and divalent cations adsorption at mica-aqueous interface, S Adapa and A Malani, SCIENTIFIC REPORTS, 8, 12198 (2018). (DOI: 10.1038/s41598-018-30549-9)

Radiation damage reduction by grain-boundary biased defect migration in nanocrystalline Cu, MM Jin and PH Cao and S Yip and MP Short, ACTA MATERIALIA, 155, 410-417 (2018). (DOI: 10.1016/j.actamat.2018.05.071)

A multiscale shear-transformation-zone (STZ) model and simulation of plasticity in amorphous solids, S Urata and SF Li, ACTA MATERIALIA, 155, 153-165 (2018). (DOI: 10.1016/j.actamat.2018.05.058)

Universal aging characteristics of macroscopically and microscopically dissimilar metallic glasses, K Wong and RP Krishnan and EM Dufresne and K Ohara and AR Sandy and SM Chathoth, ACTA MATERIALIA, 155, 35-42 (2018). (DOI: 10.1016/j.actamat.2018.05.059)

Helium in-plane migration behavior on < 1 0 0 > symmetric tilt grain boundaries in tungsten, ZC Yang and KD Hammond, JOURNAL OF PHYSICS- CONDENSED MATTER, 30, 325002 (2018). (DOI: 10.1088/1361-648X/aad0bc)

An atomistic study of grain boundaries and surfaces in gamma U-Mo, B Beeler and YF Zhang and YP Gao, JOURNAL OF NUCLEAR MATERIALS, 507, 248-257 (2018). (DOI: 10.1016/j.jnucmat.2018.05.007)

“Order” in metallic glass: Maximum uniformity distribution of cluster electrochemical potential, YW Li and JL Du and JQ Wang and B Wen and Q Wang, MATERIALS CHEMISTRY AND PHYSICS, 215, 305-309 (2018). (DOI: 10.1016/j.matchemphys.2018.05.047)

Molecular simulations of hydrated phyllomanganates, AG Newton and KD Kwon, GEOCHIMICA ET COSMOCHIMICA ACTA, 235, 208-223 (2018). (DOI: 10.1016/j.gca.2018.05.021)

Importance of nanolayer formation in nanofluid properties: Equilibrium molecular dynamic simulations for Ag-water nanofluid, MM Heyhat and A Rajabpour and M Abbasi and S Arabha, JOURNAL OF MOLECULAR LIQUIDS, 264, 699-705 (2018). (DOI: 10.1016/j.molliq.2018.05.122)

The effect of crystallographic grain orientation of polycrystalline Ti on ploughing under scratch testing, A Shugurov and A Panin and A Dmitriev and A Nikonov, WEAR, 408, 214-221 (2018). (DOI: 10.1016/j.wear.2018.05.013)

Fractal analysis on the cluster network in metallic liquid and glass, MH Yang and JH Li and BX Liu, JOURNAL OF ALLOYS AND COMPOUNDS, 757, 228-232 (2018). (DOI: 10.1016/j.jallcom.2018.05.069)

Effect of phase and size on surface sites in cobalt nanoparticles, R Agrawal and P Phatak and L Spanu, CATALYSIS TODAY, 312, 174-180 (2018). (DOI: 10.1016/j.cattod.2018.03.064)

Diffusion of aromatic hydrocarbons in hierarchical mesoporous H-ZSM-5 zeolite, LT Bu and MR Nimlos and DJ Robichaud and S Kim, CATALYSIS TODAY, 312, 73-81 (2018). (DOI: 10.1016/j.cattod.2018.02.012)

As(V) removal capacity of FeCu bimetallic nanoparticles in aqueous solutions: The influence of Cu content and morphologic changes in bimetallic nanoparticles, P Sepulveda and MA Rubio and SE Baltazar and J Rojas-Nunez and JLS Llamazares and AG Garcia and N Arancibia-Miranda, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 524, 177-187 (2018). (DOI: 10.1016/j.jcis.2018.03.113)

Efficient preparation of poly(lactic acid) nanofibers by melt differential electrospinning with addition of acetyl tributyl citrate, YX Qin and LS Cheng and YP Zhang and XQ Chen and X Wang and XT He and WM Yang and Y An and HY Li, JOURNAL OF APPLIED POLYMER SCIENCE, 135, 46554 (2018). (DOI: 10.1002/app.46554)

Assembly of three-dimensional binary superlattices from multi-flavored particles, E Pretti and H Zerze and M Song and Y Ding and NA Mahynski and HW Hatch and VK Shen and J Mittal, SOFT MATTER, 14, 6303-6312 (2018). (DOI: 10.1039/c8sm00989a)

Molecular simulations of the piezoionic effect, V Triandafilidi and SG Hatzikiriakos and J Rottler, SOFT MATTER, 14, 6222-6229 (2018). (DOI: 10.1039/c8sm00939b)

Molecular dynamics simulations of mono-tethered particles at solid surfaces, T Staszewski and M Borowko, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 20194-20204 (2018). (DOI: 10.1039/c8cp03007c)

Viscous field-aligned water exhibits cubic-ice-like structural motifs, JM Kahk and BH Tan and CD Ohl and ND Loh, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 19877-19884 (2018). (DOI: 10.1039/c8cp02697a)

Effect of Block Immiscibility on Strain-Induced Microphase Segregation and Crystallization of Model Block Copolymer Elastomers, C Nowak and FA Escobedo, MACROMOLECULES, 51, 5685-5693 (2018). (DOI: 10.1021/acs.macromol.8b00965)

In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications, R Mercado and RS Fu and AV Yakutovich and L Talirz and M Haranczyk and B Smit, CHEMISTRY OF MATERIALS, 30, 5069-5086 (2018). (DOI: 10.1021/acs.chemmater.8b01425)

Effect of pore density on gas permeation through nanoporous graphene membranes, S Wang and ZQ Tian and S Dai and DE Jiang, NANOSCALE, 10, 14660-14666 (2018). (DOI: 10.1039/c8nr02625d)

Nanostructuring few-layer graphene films with swift heavy ions for electronic application: tuning of electronic and transport properties, NA Nebogatikova and IV Antonova and SV Erohin and DG Kvashnin and A Olejniczak and VA Volodin and AV Skuratov and AV Krasheninnikov and PB Sorokin and LA Chernozatonskii, NANOSCALE, 10, 14499-14509 (2018). (DOI: 10.1039/c8nr03062f)

Effect of Surface Chemistry on Confined Phase Behavior in Nanoporous Media: An Experimental and Molecular Modeling Study, E Lowry and M Piri, LANGMUIR, 34, 9349-9358 (2018). (DOI: 10.1021/acs.langmuir.8b00986)

Density functional study of dendrimer molecules in solvents of varying quality, YC Zhang and AV Parambathu and WG Chapman, JOURNAL OF CHEMICAL PHYSICS, 149, 064904 (2018). (DOI: 10.1063/1.5035423)

Role of electronic thermal transport in amorphous metal recrystallization: A molecular dynamics study, ZD McClure and ST Reeve and A Strachan, JOURNAL OF CHEMICAL PHYSICS, 149, 064502 (2018). (DOI: 10.1063/1.5040232)

Viscosity and real-space molecular motion of water: Observation with inelastic x-ray scattering, Y Shinohara and W Dmowski and T Iwashita and B Wu and D Ishikawa and AQR Baron and T Egami, PHYSICAL REVIEW E, 98, 022604 (2018). (DOI: 10.1103/PhysRevE.98.022604)

Hydrogen diffusion and vacancy clusterization in iron, GC Lv and M Zhang and H Zhang and YJ Su, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 43, 15378-15385 (2018). (DOI: 10.1016/j.ijhydene.2018.06.075)

Hydrogen Bonding of N-Heterocyclic Carbenes in Solution: Mechanisms of Solvent Reorganization, S Gehrke and O Holloczki, CHEMISTRY-A EUROPEAN JOURNAL, 24, 11594-11604 (2018). (DOI: 10.1002/chem.201802286)

Molecular Dynamics Simulations of Water Structure and Diffusion in a 1 nm Diameter Silica Nanopore as a Function of Surface Charge and Alkali Metal Counterion Identity, M Collin and S Gin and B Dazas and T Mahadevan and JC Du and IC Bourg, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 17764-17776 (2018). (DOI: 10.1021/acs.jpcc.8b03902)

Conductivity Maximum in 3D Graphene Foams, F Liu and C Wang and QH Tang, SMALL, 14, 1801458 (2018). (DOI: 10.1002/smll.201801458)

Orientation-dependent properties of nanoparticle impact, C Schoner and T Poschel, PHYSICAL REVIEW E, 98, 022902 (2018). (DOI: 10.1103/PhysRevE.98.022902)

Correlation between grafted nanoparticle-matrix polymer interface wettability and slip in polymer nanocomposites, M Ibrahim and N Begam and V Padmanabhan and JK Basu, SOFT MATTER, 14, 6076-6082 (2018). (DOI: 10.1039/c8sm01072b)

Hamiltonian Transformation to Compute Thermo-osmotic Forces, R Ganti and YW Liu and D Frenkel, PHYSICAL REVIEW LETTERS, 121, 068002 (2018). (DOI: 10.1103/PhysRevLett.121.068002)

Mechanics of cellular packing of nanorods with finite and non-uniform diameters, X Yi and GJ Zou and HJ Gao, NANOSCALE, 10, 14090-14099 (2018). (DOI: 10.1039/c8nr04110e)

Tunable thermal conductivity of pi-conjugated two-dimensional polymers, H Ma and E O’Donnel and ZT Tian, NANOSCALE, 10, 13924-13929 (2018). (DOI: 10.1039/c8nr02994f)

Topologically protected interface phonons in two-dimensional nanomaterials: hexagonal boron nitride and silicon carbide, JW Jiang and BS Wang and HS Park, NANOSCALE, 10, 13913-13923 (2018). (DOI: 10.1039/c8nr04314k)

Computational methodology for solubility prediction: Application to sparingly soluble organic/inorganic materials, LN Li and T Totton and D Frenkel, JOURNAL OF CHEMICAL PHYSICS, 149, 054102 (2018). (DOI: 10.1063/1.5040366)

Role of Stone-Wales defects or the interfacial interactions among graphene, carbon nanotubes, and Nylon 6: A first-principles study, SK Jha and M Roth and G Todde and JP Buchanan and RD Moser and MK Shukla and G Subramanian, JOURNAL OF CHEMICAL PHYSICS, 149, 054703 (2018). (DOI: 10.1063/1.5032081)

Piezoelectrically tunable resonance properties of boron nitride nanotube based resonators, J Zhang, JOURNAL OF APPLIED PHYSICS, 124, 055103 (2018). (DOI: 10.1063/1.5041319)

Effect of water vapor on the thermal resistance between amorphous silica nanoparticles, FH Meng and J Liu and RF Richards, JOURNAL OF APPLIED PHYSICS, 124, 054303 (2018). (DOI: 10.1063/1.5038117)

Disorder enhanced thermal conductivity anisotropy in two-dimensional materials and van der Waals heterostructures, K Kim and JX He and B Ganeshan and J Liu, JOURNAL OF APPLIED PHYSICS, 124, 055104 (2018). (DOI: 10.1063/1.5031147)

Atomistic analysis of the 10(1)over-bar2 twin stability and growth in alpha-Ti, E Martinez and L Capolungo and CN Tome, PHYSICAL REVIEW MATERIALS, 2, 083603 (2018). (DOI: 10.1103/PhysRevMaterials.2.083603)

Correlated local dipoles in PbTe, B Sangiorgio and ES Bozin and CD Malliakas and M Fechner and A Simonov and MG Kanatzidis and SJL Billinge and NA Spaldin and T Weber, PHYSICAL REVIEW MATERIALS, 2, 085402 (2018). (DOI: 10.1103/PhysRevMaterials.2.085402)

Discovering privileged topologies of molecular knots with self- assembling models, M Marenda and E Orlandini and C Micheletti, NATURE COMMUNICATIONS, 9, 30510 (2018). (DOI: 10.1038/s41467-018-05413-z)

Interdependent Roles of Electrostatics and Surface Functionalization on the Adhesion Strengths of Nanodiamonds to Gold in Aqueous Environments Revealed by Molecular Dynamics Simulations, L Su and J Krim and DW Brenner, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 4396-4400 (2018). (DOI: 10.1021/acs.jpclett.8b01814)

Molecular Dynamics Modeling of the Structure and Na+-Ion Transport in Na2S + SiS2 Glassy Electrolytes, A Dive and C Benmore and M Wilding and SW Martin and S Beckman and S Banerjee, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 7597-7608 (2018). (DOI: 10.1021/acs.jpcb.8b04353)

Transient Melting at the Nanoscale: A Continuum Heat Transfer and Nonequilibrium Molecular Dynamics Approach, F Font and F Bresme, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 17481-17489 (2018). (DOI: 10.1021/acs.jpcc.8b02367)

Promotion Effect of Methane Activation on Cu(111) by the Surface-Active Oxygen Species: A Combination of DFT and ReaxFF Study, J Wang and GC Wang, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 17338-17346 (2018). (DOI: 10.1021/acs.jpcc.8b05294)

Role of Electrochemical Surface Potential and Irradiation on Garnet- Type Almandine’s Dissolution Kinetics, YH Hsiao and EC La Plante and NMA Krishnan and HA Dobbs and Y Le Pape and N Neithalath and M Bauchy and J Israelachvili and G Sant, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 17268-17277 (2018). (DOI: 10.1021/acs.jpcc.8b04459)

Grafting Functional Groups in Polymeric Binder toward Enhancing Structural Integrity of LixSiO2 Anode during Electrochemical Cycling, K Min and AR Rammohan and SH Lee and S Goyal and H Park and R Stewart and XX He and E Cho, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 17190-17198 (2018). (DOI: 10.1021/acs.jpcc.8b03625)

Effect of Chain Length Dispersity on the Mobility of Entangled Polymers, BL Peters and KM Salerno and T Ge and D Perahia and GS Grest, PHYSICAL REVIEW LETTERS, 121, 057802 (2018). (DOI: 10.1103/PhysRevLett.121.057802)

Phase Behavior in Shale Organic/Inorganic Nanopores From Molecular Simulation, B Jin and H Nasrabadi, SPE RESERVOIR EVALUATION & ENGINEERING, 21, 626-637 (2018). (DOI: 10.2118/187307-PA)

Effects of vacancy defects location on thermal conductivity of silicon nanowire: a molecular dynamics study, AU Meem and O Chowdhury and AKMM Morshed, MICRO & NANO LETTERS, 13, 1146-1150 (2018). (DOI: 10.1049/mnl.2017.0910)

Coupled particle-fluid simulations of the initiation of suffusion, K Kawano and T Shire and C O’Sullivan, SOILS AND FOUNDATIONS, 58, 972-985 (2018). (DOI: 10.1016/j.sandf.2018.05.008)

Hydrogen dissociation and diffusion near the Si < 111 > /a-SiO2 interface: Understanding degradation in MOSFETs, SA Sheikholeslam and H Manzano and C Grecu and A Ivanov, SUPERLATTICES AND MICROSTRUCTURES, 120, 561-568 (2018). (DOI: 10.1016/j.spmi.2018.06.018)

Understanding the Intrinsic Carrier Transport in Highly Oriented Poly(3-hexylthiophene): Effect of Side Chain Regioregularity, SY Qu and C Ming and Q Yao and WH Lu and KY Zeng and W Shi and X Shi and C Uher and LD Chen, POLYMERS, 10, 815 (2018). (DOI: 10.3390/polym10080815)

Enhancing thermal rectification in graphene-carbon nanotube junctions by tuning the chirality of pillar, XM Yang and SH Wu and JX Xu and DP Yu and BY Cao, EPL, 123, 44004 (2018). (DOI: 10.1209/0295-5075/123/44004)

Scaling Laws for the Conformation and Viscosity of Ring Polymers in the Crossover Region around M-e from Detailed Molecular Dynamics Simulations, DG Tsalikis and PV Alatas and LD Peristeras and VG Mavrantzas, ACS MACRO LETTERS, 7, 916-920 (2018). (DOI: 10.1021/acsmacrolett.8b00437)

Correlating structural dynamics and catalytic activity of AgAu nanoparticles with ultrafast spectroscopy and all-atom molecular dynamics simulations, GF Ferbonink and TS Rodrigues and DP dos Santos and PHC Camargo and RQ Albuquerque and RA Nome, FARADAY DISCUSSIONS, 208, 269-286 (2018). (DOI: 10.1039/c7fd00220c)

Size-dependent disproportionation (in similar to 2-20 nm regime) and hybrid Bond Valence derived interatomic potentials for BaTaO2N, K Anbalagan and T Thomas, APPLIED NANOSCIENCE, 8, 1379-1388 (2018). (DOI: 10.1007/s13204-018-0785-x)

Electrically Conductive Copper Core-Shell Nanowires through Benzenethiol-Directed Assembly, QR Xiao and JA Burg and Y Zhou and H Yan and C Wang and YC Ding and E Reed and RD Miller and RH Dauskardt, NANO LETTERS, 18, 4900-4907 (2018). (DOI: 10.1021/acs.nanolett.8b01623)

Multiscale Mechanics of Triply Periodic Minimal Surfaces of Three- Dimensional Graphene Foams, GS Jung and MJ Buehler, NANO LETTERS, 18, 4845-4853 (2018). (DOI: 10.1021/acs.nanolett.8b01431)

Molecular dynamics study on the microstructure of CH3COOLi solutions with different concentrations, GY Tan and JX Zheng and F Pan, FUNCTIONAL MATERIALS LETTERS, 11, 1850075 (2018). (DOI: 10.1142/S1793604718500753)

Structure and dynamics of a glass-forming binary complex plasma with non-reciprocal interaction, YF Lin and A Ivlev and H Lowen and L Hong and CR Du, EPL, 123, 35001 (2018). (DOI: 10.1209/0295-5075/123/35001)

The In-Plane Structure and Dynamic Property of the Homogeneous Al-Al Solid-Liquid Interface, R Yan and SD Ma and T Jing and HB Dong, METALS, 8, 602 (2018). (DOI: 10.3390/met8080602)

Ice-Liquid Oscillations in Nanoconfined Water, N Kastelowitz and V Molinero, ACS NANO, 12, 8234-8239 (2018). (DOI: 10.1021/acsnano.8b03403)

Defect Dynamics in 2-D MoS2 Probed by Using Machine Learning, Atomistic Simulations, and High-Resolution Microscopy, TK Patra and F Zhang and DS Schulman and H Chan and MJ Cherukara and M Terrones and S Das and B Narayanan and SKRS Sankaranarayanan, ACS NANO, 12, 8006-8016 (2018). (DOI: 10.1021/acsnano.8b02844)

Materials by Design for Stiff and Tough Hairy Nanoparticle Assemblies, NK Hansoge and TY Huang and R Sinko and WJ Xia and W Chen and S Keten, ACS NANO, 12, 7946-7958 (2018). (DOI: 10.1021/acsnano.8b02454)

Toughening Graphene by Integrating Carbon Nanotubes, EF Hacopian and YC Yang and B Ni and YL Li and X Li and Q Chen and H Guo and JM Tour and HJ Gao and J Lou, ACS NANO, 12, 7901-7910 (2018). (DOI: 10.1021/acsnano.8b02311)

Molecular dynamics simulation of aluminum nitride deposition: temperature and N : Al ratio effects, LB Zhang and H Yan and G Zhu and S Liu and ZY Gan, ROYAL SOCIETY OPEN SCIENCE, 5, 180629 (2018). (DOI: 10.1098/rsos.180629)

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Edge-mode-based graphene nanomechanical resonators for high-sensitivity mass sensor, GR Han and JW Jiang, EPL, 123, 36002 (2018). (DOI: 10.1209/0295-5075/123/36002)

Deformation behaviors of Au nanotubes under torsion by molecular dynamics simulations, YM Hwang and CT Pan and YX Lu and SR Jian and JY Juang, AIP ADVANCES, 8, 085204 (2018). (DOI: 10.1063/1.5030989)

Carbon Nanocones with Curvature Effects Close to the Vertex, BJ Cox and JM Hill, NANOMATERIALS, 8, 624 (2018). (DOI: 10.3390/nano8080624)

Study of Nanoscratching Process of GaAs Using Molecular Dynamics, DF Yi and JY Li and PZ Zhu, CRYSTALS, 8, 321 (2018). (DOI: 10.3390/cryst8080321)

Water Structure, Dynamics and Ion Adsorption at the Aqueous 010 Brushite Surface, NA Garcia and P Raiteri and E Vlieg and JD Gale, MINERALS, 8, 334 (2018). (DOI: 10.3390/min8080334)

Coalescence of gold nanoparticles around the end of a carbon nanotube: A molecular-dynamics study, Z Kang and BX Wu, JOURNAL OF MANUFACTURING PROCESSES, 34, 785-792 (2018). (DOI: 10.1016/j.jmapro.2018.03.051)

Nano-sized prismatic vacancy dislocation loops and vacancy clusters in tungsten, J Fikar and R Schaublin and DR Mason and D Nguyen-Manh, NUCLEAR MATERIALS AND ENERGY, 16, 60-65 (2018). (DOI: 10.1016/j.nme.2018.06.011)

Universal Implementation of a Residue-Specific Force Field Based on CMAP Potentials and Free Energy Decomposition, W Kang and F Jiang and YD Wu, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 4474-4486 (2018). (DOI: 10.1021/acs.jctc.8b00285)

A three dimensional adaptive multiscale method for crack growth in Silicon, PR Budarapu and B Javvaji and J Reinoso and M Paggi and T Rabczuk, THEORETICAL AND APPLIED FRACTURE MECHANICS, 96, 576-603 (2018). (DOI: 10.1016/j.tafmec.2018.06.014)

Atomic-scale mode separation for mixed-mode intergranular fracture in polycrystalline metals, NT Mai and PQ Phi and VP Nguyen and ST Choi, THEORETICAL AND APPLIED FRACTURE MECHANICS, 96, 45-55 (2018). (DOI: 10.1016/j.tafmec.2018.03.014)

Thermal conductivity and mechanical properties of ZrxCu90-xAl10 under tension using molecular dynamics simulations, SKD Nath, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 144, 836-841 (2018). (DOI: 10.1016/j.ijmecsci.2017.08.037)

Atomistic investigation of the T-stress effect on fracture toughness of copper and aluminum single crystals, GH Lee and YJ Chung and SM Na and HG Beom, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 32, 3765-3774 (2018). (DOI: 10.1007/s12206-018-0729-0)

Droplet Movement on a Composite Wedge-Shaped Surface with Multi- Gradients and Different Gravitational Field by Molecular Dynamics, B Xu and ZQ Chen, MICROGRAVITY SCIENCE AND TECHNOLOGY, 30, 571-579 (2018). (DOI: 10.1007/s12217-018-9641-6)

SHS in Ni/Al Nanofoils: A Review of Experiments and Molecular Dynamics Simulations, F Baras and V Turlo and O Politano and SG Vadchenko and AS Rogachev and AS Mukasyan, ADVANCED ENGINEERING MATERIALS, 20, 1800091 (2018). (DOI: 10.1002/adem.201800091)

Investigating energy deposition within cell populations using Monte Carlo simulations, PAK Oliver and RM Thomson, PHYSICS IN MEDICINE AND BIOLOGY, 63, 155018 (2018). (DOI: 10.1088/1361-6560/aacf7b)

Universal Mechanism of Viscoplastic Deformation of Metallic Materials Far from Thermodynamics Equilibrium, E Zasimchuk and O Baskova and O Gatsenko and T Turchak, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 27, 4183-4196 (2018). (DOI: 10.1007/s11665-018-3515-3)

Experimental characterization and modeling of optical tweezer particle handling dynamics, MD Porter and B Giera and RM Panas and LA Shaw and M Shusteff and JB Hopkins, APPLIED OPTICS, 57, 6565-6571 (2018). (DOI: 10.1364/AO.57.006565)

Self-assembled highly ordered acid layers in precisely sulfonated polyethylene produce efficient proton transport, EB Trigg and TW Gaines and M Marechal and DE Moed and P Rannou and KB Wagener and MJ Stevens and KI Winey, NATURE MATERIALS, 17, 725-+ (2018). (DOI: 10.1038/s41563-018-0097-2)

Using molecular dynamics to unravel phase composition behavior of nano- size pores in frozen soils: Does Young-Laplace equation apply in low temperature range?, C Zhang and Z Liu and P Deng, CANADIAN GEOTECHNICAL JOURNAL, 55, 1144-1153 (2018). (DOI: 10.1139/cgj-2016-0150)

Molecular dynamics simulations of the coupled effects of strain and temperature on displacement cascades in alpha-zirconium, QUA Sahi and YS Kim, NUCLEAR ENGINEERING AND TECHNOLOGY, 50, 907-914 (2018). (DOI: 10.1016/j.net.2018.04.013)

Unraveling Network-Induced Memory Contention: Deeper Insights with Machine Learning, TL Groves and RE Grant and A Gonzalez and D Arnold, IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS, 29, 1907-1922 (2018). (DOI: 10.1109/TPDS.2017.2773483)

Humidity-dependent piezopotential properties of zinc oxide nanowires: Insights from atomic-scale modelling, J Zhang and JL Zhou, NANO ENERGY, 50, 298-307 (2018). (DOI: 10.1016/j.nanoen.2018.05.054)

On the metal/ZnO contacts in a sliding-bending piezoelectric nanogenerator, D Tan and Y Xiang and YG Leng and YS Leng, NANO ENERGY, 50, 291-297 (2018). (DOI: 10.1016/j.nanoen.2018.05.055)

Wettability and Surface Free Energy Analyses of Monolayer Graphene, RX Su and X Zhang, JOURNAL OF THERMAL SCIENCE, 27, 359-363 (2018). (DOI: 10.1007/s11630-018-1015-2)

NTunability of martensitic behavior through coherent nanoprecipitates and other nanostructures, ST Reeve and KG Vishnu and A Belessiotis- Richards and A Strachan, ACTA MATERIALIA, 154, 295-302 (2018). (DOI: 10.1016/j.actamat.2018.05.017)

Stability, structure, and suppression of the martensitic transition temperature by B19′ compound twins in NiTi: ab initio and classical simulations, L Sandoval and JB Haskins and JW Lawson, ACTA MATERIALIA, 154, 182-189 (2018). (DOI: 10.1016/j.actamat.2018.05.016)

Re segregation at interfacial dislocation network in a nickel-based superalloy, QQ Ding and SZ Li and LQ Chen and XD Han and Z Zhang and Q Yu and JX Li, ACTA MATERIALIA, 154, 137-146 (2018). (DOI: 10.1016/j.actamat.2018.05.025)

An intrinsic correlation between driving force and energy barrier upon grain boundary migration, B Lin and K Wang and F Liu and YH Zhou, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 34, 1359-1363 (2018). (DOI: 10.1016/j.jmst.2017.11.002)

A quantitative correlation between polyethylene/graphene interfacial viscoelastic dissipation and deformation parameters: A molecular simulation study, SJ Nikkhah and MR Moghbeli and SM Hashemianzadeh, INTERNATIONAL JOURNAL OF ADHESION AND ADHESIVES, 84, 54-62 (2018). (DOI: 10.1016/j.ijadhadh.2018.02.032)

Applying a new interatomic potential for the simulation of monoclinic and triclinic Li4SiO4, SG Ma and XG Kong and SC Li and YH Shen and XJ Chen and CJ Xiao and T Gao, MATERIALS CHEMISTRY AND PHYSICS, 214, 548-556 (2018). (DOI: 10.1016/j.matchemphys.2018.03.073)

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Ordered water layers by interfacial charge decoration leading to an ultra-low Kapitza resistance between graphene and water, YL Ma and ZW Zhang and JG Chen and K Saaskilahti and S Volz and J Chen, CARBON, 135, 263-269 (2018). (DOI: 10.1016/j.carbon.2018.04.030)

Coronoid nanographene C-216 as hydrogen purification membrane: A density functional theory study, Y Liu and W Liu and J Hou and YF Dai and JL Yang, CARBON, 135, 112-117 (2018). (DOI: 10.1016/j.carbon.2018.04.035)

Potential-of-Mean-Force Approach for Molecular Dynamics-Based Resilience Assessment of Structures, K Keremides and MJA Qomi and RJM Pellenq and FJ Ulm, JOURNAL OF ENGINEERING MECHANICS, 144, 04018066 (2018). (DOI: 10.1061/(ASCE)EM.1943-7889.0001491)

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Adsorption and capillary transition in heterogeneous nanostructures using Grand Canonical Monte Carlo simulation, T Avanessian and G Hwang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 123, 879-887 (2018). (DOI: 10.1016/j.ijheatmasstransfer.2018.03.018)

Thermal conductivities of two-dimensional graphitic carbon nitrides by molecule dynamics simulation, Y Dong and M Meng and MM Groves and C Zhang and J Lin, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 123, 738-746 (2018). (DOI: 10.1016/j.ijheatmasstransfer.2018.03.017)

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Tuning thermal conductivity of porous graphene by pore topology engineering: Comparison of non-equilibrium molecular dynamics and finite element study, H Ghasemi and A Rajabpour and AH Akbarzadeh, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 123, 261-271 (2018). (DOI: 10.1016/j.ijheatmasstransfer.2018.02.094)

Defect engineering, a path to make ultra-high strength low-dimensional nanostructures, H Attariani and SE Rezaei and K Momeni, COMPUTATIONAL MATERIALS SCIENCE, 151, 307-316 (2018). (DOI: 10.1016/j.commatsci.2018.05.005)

Comparison of empirical potentials for calculating structural properties of amorphous carbon films by molecular dynamics simulation, XW Li and AY Wang and KR Lee, COMPUTATIONAL MATERIALS SCIENCE, 151, 246-254 (2018). (DOI: 10.1016/j.commatsci.2018.04.062)

Effect of sample size, temperature and strain velocity on mechanical properties of plumbene by tensile loading along longitudinal direction: A molecular dynamics study, DK Das and J Sarkar and SK Singh, COMPUTATIONAL MATERIALS SCIENCE, 151, 196-203 (2018). (DOI: 10.1016/j.commatsci.2018.05.006)

Tensile mechanical characteristics and deformation mechanism of metal- graphene nanolayered composites, R Rezaei, COMPUTATIONAL MATERIALS SCIENCE, 151, 181-188 (2018). (DOI: 10.1016/j.commatsci.2018.05.004)

Melting of graphene supported Pd-Pt core-shell nanoparticles: A molecular dynamics study, B Mobedpour and S Rajabdoust and R Roumina, COMPUTATIONAL MATERIALS SCIENCE, 151, 132-143 (2018). (DOI: 10.1016/j.commatsci.2018.05.010)

A molecular dynamics based cohesive zone model for predicting interfacial properties between graphene coating and aluminum, WG Jiang and Y Wu and QH Qin and DS Li and XB Liu and MF Fu, COMPUTATIONAL MATERIALS SCIENCE, 151, 117-123 (2018). (DOI: 10.1016/j.commatsci.2018.05.008)

Molecular dynamics simulations of aluminum nanoparticles adsorbed by ethanol molecules using the ReaxFF reactive force field, JP Liu and PA Liu and MJ Wang, COMPUTATIONAL MATERIALS SCIENCE, 151, 95-105 (2018). (DOI: 10.1016/j.commatsci.2018.04.054)

Point defects production and energy thresholds for displacements in crystalline and amorphous SiC, BJ Cowen and MS El-Genk, COMPUTATIONAL MATERIALS SCIENCE, 151, 73-83 (2018). (DOI: 10.1016/j.commatsci.2018.04.063)

Atomistic mechanisms for temperature-induced crystallization of amorphous copper based on molecular dynamics simulation, YQ Zhang and SY Jiang, COMPUTATIONAL MATERIALS SCIENCE, 151, 25-33 (2018). (DOI: 10.1016/j.commatsci.2018.04.057)

A comparative study of primary damage state in Ni and NiCr/NiFe with a model grain boundary structure, A Arjhangmehr and SAH Feghhi, COMPUTATIONAL MATERIALS SCIENCE, 151, 1-13 (2018). (DOI: 10.1016/j.commatsci.2018.04.053)

Critical loading conditions of amorphization, phase transformation, and dilation cracking in 6H-silicon carbide, ZH Wu and WD Liu and LC Zhang, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 101, 3585-3596 (2018). (DOI: 10.1111/jace.15527)

Computational study of impact of composition, density, and temperature on thermal conductivity of amorphous silicon boron nitride, A Dasmahapatra and P Kroll, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 101, 3489-3497 (2018). (DOI: 10.1111/jace.15470)

Ionic hydration structure, dynamics and adsorption mechanism of sulfate and sodium ions in the surface of calcium silicate hydrate gel: A molecular dynamics study, J Yang and DS Hou and QJ Ding, APPLIED SURFACE SCIENCE, 448, 559-570 (2018). (DOI: 10.1016/j.apsusc.2018.04.071)

Synthesis of Sm-Al metallic glasses designed by molecular dynamics simulations, GB Bokas and Y Shen and L Zhao and HW Sheng and JH Perepezko and I Szlufarska, JOURNAL OF MATERIALS SCIENCE, 53, 11488-11499 (2018). (DOI: 10.1007/s10853-018-2393-2)

Smooth sliding and superlubricity in the nanofriction of collapsed carbon nanotubes, H Xu and J Al-Ghalith and T Dumitrica, CARBON, 134, 531-535 (2018). (DOI: 10.1016/j.carbon.2018.04.011)

Consolidation of functionalized graphene at ambient temperature via mechano-chemistry, MA Kabbani and V Kochat and S Bhowmick and M Soto and A Som and KR Krishnadas and CF Woellner and YM Jaques and EV Barrera and S Asif and R Vajtai and T Pradeep and DS Galvao and AT Kabbani and CS Tiwary and PM Ajayan, CARBON, 134, 491-499 (2018). (DOI: 10.1016/j.carbon.2018.03.049)

Compressive deformation mechanism of honeycomb-like graphene aerogels, JJ Shang and QS Yang and X Liu and C Wang, CARBON, 134, 398-410 (2018). (DOI: 10.1016/j.carbon.2018.04.013)

Nanoparticle activated and directed assembly of graphene into a nanoscroll, KK Bejagam and S Singh and SA Deshmukh, CARBON, 134, 43-52 (2018). (DOI: 10.1016/j.carbon.2018.03.077)

Radiation-induced structural evolution in Zr2Cu metallic glass, YF Wang and HY Li and L Yang, JOURNAL OF MATERIALS SCIENCE, 53, 10979-10986 (2018). (DOI: 10.1007/s10853-018-2358-5)

Multilayer Nanoporous Graphene as a Water Purification Membrane, S Rikhtehgaran and A Lohrasebi, JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 18, 5799-5803 (2018). (DOI: 10.1166/jnn.2018.15467)

Molecular Dynamics Simulation of Natural Organic Matter-TiO2 Nanoparticle Interaction in Aqueous Environment: Effects of Ca2+ and Na+ Ions, HX Liu and J Lu and T Zheng and DM Liu and FY Cui, ENVIRONMENTAL ENGINEERING SCIENCE, 35, 846-855 (2018). (DOI: 10.1089/ees.2017.0134)

Nanometer-scale gradient atomic packing structure surrounding soft spots in metallic glasses, BB Wang and LS Luo and EY Guo and YQ Su and MY Wang and RO Ritchie and FY Dong and L Wang and JJ Guo and HZ Fu, NPJ COMPUTATIONAL MATERIALS, 4, UNSP 41 (2018). (DOI: 10.1038/s41524-018-0097-4)

Performance evaluation of the zero-multipole summation method in modern molecular dynamics software, S Sakuraba and I Fukuda, JOURNAL OF COMPUTATIONAL CHEMISTRY, 39, 1551-1560 (2018). (DOI: 10.1002/jcc.25228)

Incremental update of electrostatic interactions in adaptively restrained particle simulations, SPA Edorh and S Redon, JOURNAL OF COMPUTATIONAL CHEMISTRY, 39, 1455-1469 (2018). (DOI: 10.1002/jcc.25215)

Anisotropic thermal expansion coefficient of multilayer graphene reinforced copper matrix composites, XL Wang and X Wang and M Liu and MA Crimp and YP Wang and ZG Qu, JOURNAL OF ALLOYS AND COMPOUNDS, 755, 114-122 (2018). (DOI: 10.1016/j.jallcom.2018.04.325)

Strain rate and temperature dependence of the mechanical properties of polymers: A universal time-temperature superposition principle, W Tao and JX Shen and YL Chen and J Liu and YY Gao and YP Wu and LQ Zhang and M Tsige, JOURNAL OF CHEMICAL PHYSICS, 149, 044105 (2018). (DOI: 10.1063/1.5031114)

Nature of intrinsic uncertainties in equilibrium molecular dynamics estimation of shear viscosity for simple and complex fluids, KS Kim and MH Han and C Kim and Z Li and GE Karniadakis and EK Lee, JOURNAL OF CHEMICAL PHYSICS, 149, 044510 (2018). (DOI: 10.1063/1.5035119)

Mesoscopic coarse-grained representations of fluids rigorously derived from atomistic models, YN Han and JF Dama and GA Voth, JOURNAL OF CHEMICAL PHYSICS, 149, 044104 (2018). (DOI: 10.1063/1.5039738)

A comparative study of thermodynamic, conformational, and structural properties of bottlebrush with star and ring polymer melts, A Chremos and JF Douglas, JOURNAL OF CHEMICAL PHYSICS, 149, 044904 (2018). (DOI: 10.1063/1.5034794)

The pressure tensor across a liquid-vapour interface, C Braga and ER Smith and A Nold and DN Sibley and S Kalliadasis, JOURNAL OF CHEMICAL PHYSICS, 149, 044705 (2018). (DOI: 10.1063/1.5020991)

Influence of vacancy defect concentration on the combustion of reactive Ni/Al nanolaminates, B Witbeck and J Sink and DE Spearot, JOURNAL OF APPLIED PHYSICS, 124, 045105 (2018). (DOI: 10.1063/1.5035091)

A remarkable two-dimensional membrane for multifunctional gas separation: halogenated metal-free fused-ring polyphthalocyanine, ZS Meng and YD Zhang and Q Shi and YZ Liu and AJ Du and RF Lu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20 (2018). (DOI: 10.1039/c8cp01648h)

Molecular dynamics simulations of ammonium/phosphonium-based protic ionic liquids: influence of alkyl to aryl group, A Mondal and AP Sunda, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 19268-19275 (2018). (DOI: 10.1039/c8cp03004a)

The influence of polyethylene glycol passivation on the surface plasmon resonance induced photothermal properties of gold nanorods, R Marasini and A Pitchaimani and TDT Nguyen and J Comer and S Aryal, NANOSCALE, 10, 13684-13693 (2018). (DOI: 10.1039/c8nr03026j)

A novel combined experimental and multiscale theoretical approach to unravel the structure of SiC/SiOx core/shell nanowires for their optimal design, T Morresi and M Timpel and A Pedrielli and G Garberoglio and R Tatti and R Verucchi and L Pasquali and NM Pugno and MV Nardi and S Taioli, NANOSCALE, 10, 13449-13461 (2018). (DOI: 10.1039/c8nr03712d)

Influence of Strong Confinement on the Structure and Dynamics of Liquids: a Study of the Clay/Water Interface Exploiting H-2 NMR Spectroscopy and Spin-Locking Relaxometry, P Porion and AM Faugere and AL Rollet and E Dubois and V Marry and LJ Michot and A Delville, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 16830-16841 (2018). (DOI: 10.1021/acs.jpcc.8b05089)

Simulations of 1-Butyl-3-methylimidazolium Tetrafluoroborate plus Acetonitrile Mixtures: Force-Field Validation and Frictional Characteristics, B Conway and C Uitvlugt and M Maroncelli, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 7385-7393 (2018). (DOI: 10.1021/acs.jpcb.8b04341)

Relating Chain Conformations to Extensional Stress in Entangled Polymer Melts, TC O’Connor and NJ Alvarez and MO Robbins, PHYSICAL REVIEW LETTERS, 121, 047801 (2018). (DOI: 10.1103/PhysRevLett.121.047801)

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A comparison of dynamic mean field theory and grand canonical molecular dynamics for the dynamics of pore filling and capillary condensation of fluids in mesopores, A Rathi and ES Kikkinides and DM Ford and PA Monson, JOURNAL OF CHEMICAL PHYSICS, 149, 014703 (2018). (DOI: 10.1063/1.5026414)

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Understanding Chemical Bonding in Alloys and the Representation in Atomistic Simulations, J Liu and E Tennessen and JW Miao and Y Huang and JM Rondinelli and H Heinz, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 14996-15009 (2018). (DOI: 10.1021/acs.jpcc.8b01891)

Effect of Defects on the Thermal Transport across the Graphene/Hexagonal Boron Nitride Interface, MY Li and B Zheng and K Duan and Y Zhang and ZG Huang and HM Zhou, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 14945-14953 (2018). (DOI: 10.1021/acs.jpcc.8b02750)

Directional Motion of Water Droplet on Nanocone Surface Driven by Curvature Gradient: A Molecular Dynamics Simulation Study, A Mahmood and S Chen and CL Chen and D Weng and JD Wang, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 14937-14944 (2018). (DOI: 10.1021/acs.jpcc.8b02642)

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Solvent Effects on Molecular Adsorption on Ag Surfaces: Polyvinylpyrrolidone Oligomers, T Balankura and X Qi and KA Fichthorn, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 14566-14573 (2018). (DOI: 10.1021/acs.jpcc.8b03156)

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Multiscale thermal modeling of cured cycloaliphatic epoxy/carbon fiber composites, S Chinkanjanarot and MS Radue and S Gowtham and JM Tomasi and DR Klimek-McDonald and JA King and GM Odegard, JOURNAL OF APPLIED POLYMER SCIENCE, 135, 46371 (2018). (DOI: 10.1002/app.46371)

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Automated Chemical Kinetic Modeling via Hybrid Reactive Molecular Dynamics and Quantum Chemistry Simulations, M Dontgen and F Schmalz and WA Kopp and LC Kroger and K Leonhard, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 58, 1343-1355 (2018). (DOI: 10.1021/acs.jcim.8b00078)

ELF: An Extended-Lagrangian Free Energy Calculation Module for Multiple Molecular Dynamics Engines, HC Chen and HH Fu and XG Shao and C Chipot and WS Cai, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 58, 1315-1318 (2018). (DOI: 10.1021/acs.jcim.8b00115)

Cellulose Nanofiber-Graphene Oxide Biohybrids: Disclosing the Self- Assembly and Copper-Ion Adsorption Using Advanced Microscopy and ReaxFF Simulations, CT Zhu and S Monti and AP Mathew, ACS NANO, 12, 7028-7038 (2018). (DOI: 10.1021/acsnano.8b02734)

Effect of Substrate Surface on Deposition of AlGaN: A Molecular Dynamics Simulation, LB Zhang and H Yan and G Zhu and S Liu and ZY Gan and ZL Zhang, CRYSTALS, 8, 279 (2018). (DOI: 10.3390/cryst8070279)

Mesoscopic structure and swelling properties of crosslinked polyethylene glycol in water, G Kacar and PTM Albers and ACC Esteves and G de With, JOURNAL OF COATINGS TECHNOLOGY AND RESEARCH, 15, 691-701 (2018). (DOI: 10.1007/s11998-018-0065-4)

Predicting NRTL binary interaction parameters from molecular simulations, A Ravichandran and R Khare and CC Chen, AICHE JOURNAL, 64, 2758-2769 (2018). (DOI: 10.1002/aic.16117)

Molecular dynamics study of Hugoniot relation in shocked nickel single crystal, J Choi and S Yoo and S Song and JS Park and K Kang, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 32, 3273-3281 (2018). (DOI: 10.1007/s12206-018-0629-3)

Damage Accumulation in Silica Glass Nanofibers, S Bonfanti and EE Ferrero and AL Sellerio and R Guerra and S Zapperi, NANO LETTERS, 18, 4100-4106 (2018). (DOI: 10.1021/acs.nanolett.8b00469)

COARSE-GRAINING MODELS FOR MOLECULAR DYNAMICS SIMULATIONS OF FCC METALS, P Delafrouz and HN Pishkenari, JOURNAL OF THEORETICAL AND APPLIED MECHANICS, 56, 601-614 (2018). (DOI: 10.15632/jtam-pl.56.3.601)

Thermodynamics of Ionic Liquid Cosolvent Mixtures Using Molecular Dynamics Simulation: 1-Ethyl-3-methylimidazolium Acetate, SRP Bandlamudi and KM Benjamin, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 63, 2567-2577 (2018). (DOI: 10.1021/acs.jced.7b01041)

Assembly of Amphiphilic Block Copolymers and Nanoparticles in Solution: Coarse-Grained Molecular Simulation Study, DJ Beltran-Villegas and A Jayaraman, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 63, 2351-2367 (2018). (DOI: 10.1021/acs.jced.7b00925)

Hydrogenation and defect formation control the strength and ductility of MoS2 nanosheets: Reactive molecular dynamics simulation, M Hasanian and B Mortazavi and A Ostadhossein and T Rabczuk and ACT van Duin, EXTREME MECHANICS LETTERS, 22, 157-164 (2018). (DOI: 10.1016/j.eml.2018.05.008)

Atomistic simulations of superplasticity and amorphization of nanocrystalline anatase TiO2, X Zhang and HJ Gao and XY Li, EXTREME MECHANICS LETTERS, 22, 131-137 (2018). (DOI: 10.1016/j.eml.2018.05.009)

Extended Hencky solution for the blister test of nanomembrane, Y Ma and GR Wang and YL Chen and D Long and YC Guan and LQ Liu and Z Zhang, EXTREME MECHANICS LETTERS, 22, 69-78 (2018). (DOI: 10.1016/j.eml.2018.05.006)

Spatially Resolved Thermodynamic Integration: An Efficient Method To Compute Chemical Potentials of Dense Fluids, M Heidari and K Kremer and R Cortes-Huerto and R Potestio, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 3409-3417 (2018). (DOI: 10.1021/acs.jctc.8b00002)

Scaling Behavior of Nafion with Different Model Parameterizations in Dissipative Particle Dynamics Simulations, HJ Liu and S Cavaliere and DJ Jones and J Roziere and SJ Paddison, MACROMOLECULAR THEORY AND SIMULATIONS, 27, 1800003 (2018). (DOI: 10.1002/mats.201800003)

Low-Background Method of Isotope Markers for Measuring the Efficiency of Intercalation of Graphite by Potassium Atoms, ZA Ahmatov and AM Gangapshev and VS Romanenko and AK Khokonov and VV Kuzminov, PHYSICS OF PARTICLES AND NUCLEI, 49, 787-792 (2018). (DOI: 10.1134/S1063779618040032)

A Coupled System for Investigating the Physics of Wave-Ice Interactions, MD Orzech and FY Shi and J Veeramony and S Bateman and J Calantoni and JT Kirby, JOURNAL OF ATMOSPHERIC AND OCEANIC TECHNOLOGY, 35, 1471-1485 (2018). (DOI: 10.1175/JTECH-D-17-0189.1)

Effect of rubber content on the unstable behaviour of sand-rubber mixtures under static loading: a micro-mechanical study, JCL Perez and CY Kwok and K Senetakis, GEOTECHNIQUE, 68, 561-574 (2018). (DOI: 10.1680/jgeot.16.P.149)

Atomistic Simulations on the Tensile Deformation Behaviors of Three- Dimensional Graphene, Y Liu and JJ Liu and SF Yue and JQ Zhao and B Ouyang and YH Jing, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 255, 1700680 (2018). (DOI: 10.1002/pssb.201700680)

Carbon Ordering in Martensite Lattice Under External Stress: Thermodynamic Theory and Molecular Dynamics Simulation, P Chirkov and A Mirzoev and D Mirzaev, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 255, 1700665 (2018). (DOI: 10.1002/pssb.201700665)

Radial deformation of single-walled carbon nanotubes adhered to solid substrates and variations of energy: Atomistic simulations and continuum analysis, XB Yuan and YS Wang, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 144, 145-159 (2018). (DOI: 10.1016/j.ijsolstr.2018.04.021)

Design of crystalline-amorphous nanolaminates using deformation mechanism maps, B Cheng and JR Trelewicz, ACTA MATERIALIA, 153, 314-326 (2018). (DOI: 10.1016/j.actamat.2018.05.006)

Nanochannel structures in W enhance radiation tolerance, WJ Qin and F Ren and RP Doerner and G Wei and YW Lv and S Chang and M Tang and HQ Deng and CZ Jiang and YQ Wang, ACTA MATERIALIA, 153, 147-155 (2018). (DOI: 10.1016/j.actamat.2018.04.048)

Exfoliation of a non-van der Waals material from iron ore hematite, AP Balan and S Radhakrishnan and CF Woellner and SK Sinha and LZ Deng and C de los Reyes and BM Rao and M Paulose and R Neupane and A Apte and V Kochat and R Vajtai and AR Harutyunyan and CW Chu and G Costin and DS Galvao and AA Marti and PA van Aken and OK Varghese and CS Tiwary and AMMR Iyer and PM Ajayan, NATURE NANOTECHNOLOGY, 13, 602-+ (2018). (DOI: 10.1038/s41565-018-0134-y)

Indexing of grazing-incidence X-ray diffraction patterns: the case of fibre-textured thin films, J Simbrunner and C Simbrunner and B Schrode and C Rothel and N Bedoya-Martinez and I Salzmann and R Resel, ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 74, 373-387 (2018). (DOI: 10.1107/S2053273318006629)

A consistent methodology for optimal shape design of graphene sheets to maximize their fundamental frequencies considering topological defects, JX Shi and K Ohmura and M Shimoda and XW Lei, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 116, 117-134 (2018). (DOI: 10.1016/j.jmps.2018.03.027)

Micromechanical models for the stiffness and strength of UHMWPE macrofibrils, H Dong and ZL Wang and TC O’Connor and A Azoug and MO Robbins and TD Nguyen, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 116, 70-98 (2018). (DOI: 10.1016/j.jmps.2018.03.015)

Effect of temperature on elastic properties of CNT-polyethylene nanocomposite and its interface using MD simulations, A Singh and D Kumar, JOURNAL OF MOLECULAR MODELING, 24, 178 (2018). (DOI: 10.1007/s00894-018-3716-6)

Comparing Modeling Predictions of Aluminum Edge Dislocations: Semidiscrete Variational Peierls-Nabarro Versus Atomistics, LM Hale, JOM, 70, 1100-1105 (2018). (DOI: 10.1007/s11837-018-2836-x)

Pressure Dependence of the Peierls Stress in Aluminum, K Dang and D Spearot, JOM, 70, 1094-1099 (2018). (DOI: 10.1007/s11837-018-2819-y)

Heterogeneous nucleation of an n-alkane on graphene-like materials, AJ Bourque and GC Rutledge, EUROPEAN POLYMER JOURNAL, 104, 64-71 (2018). (DOI: 10.1016/j.eurpolymj.2018.04.026)

Multiscale Optimization of Nanocomposites with Probabilistic Feature Descriptors, P Acar and V Sundararaghavan and N Fasanella, AIAA JOURNAL, 56, 2936-2941 (2018). (DOI: 10.2514/1.J056791)

Transversely isotropic thermal properties of carbon nanotubes containing vacancies, R Kothari and SI Kundalwal and SK Sahu, ACTA MECHANICA, 229, 2787-2800 (2018). (DOI: 10.1007/s00707-018-2145-z)

Correcting for solvent replacement effects in quartz crystal microbalance measurements, A Jaishankar and A Jusufi and JL Vreeland and SP Deighton and AM Schilowitz, SENSORS AND ACTUATORS A-PHYSICAL, 277, 60-64 (2018). (DOI: 10.1016/j.sna.2018.04.030)

Atomistic simulation study of influence of Al2O3-Al interface on dislocation interaction and prismatic loop formation during nano- indentation on Al2O3-coated aluminum, S Mishra and M Meraj and S Pal, JOURNAL OF MOLECULAR MODELING, 24, 167 (2018). (DOI: 10.1007/s00894-018-3706-8)

EXAFS and molecular dynamics simulation studies of Cu-Zr metallic glass: Short-to-medium range order and glass forming ability, BF Lu and LT Kong and KJ Laws and WQ Xu and Z Jiang and YY Huang and M Ferry and JF Li and YH Zhou, MATERIALS CHARACTERIZATION, 141, 41-48 (2018). (DOI: 10.1016/j.matchar.2018.04.036)

Two-frequency operation of a Paul trap to optimise confinement of two species of ions, CJ Foot and D Trypogeorgos and E Bentine and A Gardner and M Keller, INTERNATIONAL JOURNAL OF MASS SPECTROMETRY, 430, 117-125 (2018). (DOI: 10.1016/j.ijms.2018.05.007)

HPC simulations of shock front evolution for a study of the shock precursor decay in a submicron thick nanocrystalline aluminum, R Valisetty and A Rajendran and G Agarwal and A Dongare and J Ianni and R Namburu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 055008 (2018). (DOI: 10.1088/1361-651X/aac1c3)

The effect of crystallographic misorientation and interfacial separation on jump-to-contact behavior and defect generation in aluminum, M Khajehvand and P Sepehrband, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 055007 (2018). (DOI: 10.1088/1361-651X/aac427)

DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics, H Wang and LF Zhang and JQ Han and WN E, COMPUTER PHYSICS COMMUNICATIONS, 228, 178-184 (2018). (DOI: 10.1016/j.cpc.2018.03.016)

Precipitation hardening effects on extension twinning in magnesium alloys, HD Fan and YX Zhu and JA El-Awady and D Raabe, INTERNATIONAL JOURNAL OF PLASTICITY, 106, 186-202 (2018). (DOI: 10.1016/j.ijplas.2018.03.008)

LiquidLib: A comprehensive toolbox for analyzing classical and ab initio molecular dynamics simulations of liquids and liquid-like matter with applications to neutron scattering experiments, NP Walter and A Jaiswal and ZK Cai and Y Zhang, COMPUTER PHYSICS COMMUNICATIONS, 228, 209-218 (2018). (DOI: 10.1016/j.cpc.2018.03.005)

Computer simulation of sputtering induced by swift heavy ions, P Kucharczyk and A Fungerlings and B Weidtmann and A Wucher, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 426, 5-12 (2018). (DOI: 10.1016/j.nimb.2018.04.002)

Composition-structure-properties relationship of lithium-calcium borosilicate glasses studied by molecular dynamics simulation, YT Shih and JH Jean, CERAMICS INTERNATIONAL, 44, 11554-11561 (2018). (DOI: 10.1016/j.ceramint.2018.03.216)

Development of Fe-C interatomic potential for carbon impurities in alpha-iron, TQ Nguyen and K Sato and Y Shibutani, COMPUTATIONAL MATERIALS SCIENCE, 150, 510-516 (2018). (DOI: 10.1016/j.commatsci.2018.04.047)

Reactive molecular dynamics simulation of the mechanical behavior of sodium aluminosilicate geopolymer and calcium silicate hydrate composites, MR Sadat and K Muralidharan and LY Zhang, COMPUTATIONAL MATERIALS SCIENCE, 150, 500-509 (2018). (DOI: 10.1016/j.commatsci.2018.04.041)

Lattice inversion modified embedded atom method for FCC metals, XB Duan and BL He and MM Guo and ZT Liu and YW Wen and B Shan, COMPUTATIONAL MATERIALS SCIENCE, 150, 418-423 (2018). (DOI: 10.1016/j.commatsci.2018.04.026)

Deformation mechanisms and ductility enhancement in core-shell Cu@Ni nanoporous metals, LJ He and N Abdolrahim, COMPUTATIONAL MATERIALS SCIENCE, 150, 397-404 (2018). (DOI: 10.1016/j.commatsci.2018.04.035)

“M-shape” nanoscale friction anisotropy of phosphorene, HJ Gong and PZ Zhu and LN Si and XQ Zhang and GX Xie, COMPUTATIONAL MATERIALS SCIENCE, 150, 364-368 (2018). (DOI: 10.1016/j.commatsci.2018.04.013)

A self-contained algorithm for determination of solid-liquid equilibria in an alloy system, L Yang and Y Sun and Z Ye and F Zhang and MI Mendelev and CZ Wang and KM Ho, COMPUTATIONAL MATERIALS SCIENCE, 150, 353-357 (2018). (DOI: 10.1016/j.commatsci.2018.04.028)

Double twin-like crystalline reorientations in Mg single crystals: Molecular dynamics simulations, Q Zu and XZ Tang and HS Zhang and YF Guo, COMPUTATIONAL MATERIALS SCIENCE, 150, 265-272 (2018). (DOI: 10.1016/j.commatsci.2018.04.012)

Understanding the temperature and size dependence of the contact angle of Cu/Si(111): A molecular dynamics study, XF Feng and YJ Mo and YH Zhao and SJ Jiang, COMPUTATIONAL MATERIALS SCIENCE, 150, 222-229 (2018). (DOI: 10.1016/j.commatsci.2018.04.010)

The yielding transition in periodically sheared binary glasses at finite temperature, NV Priezjev, COMPUTATIONAL MATERIALS SCIENCE, 150, 162-168 (2018). (DOI: 10.1016/j.commatsci.2018.03.062)

Strain-induced deformation of the porous structure in binary glasses under tensile loading, NV Priezjev and MA Makeev, COMPUTATIONAL MATERIALS SCIENCE, 150, 134-143 (2018). (DOI: 10.1016/j.commatsci.2018.04.001)

The effect of alkyl chain length on mechanical properties of fatty- acid-functionalized amidoamine-epoxy systems, A Srikanth and E Kinaci and J Vergara and G Palmese and CF Abrams, COMPUTATIONAL MATERIALS SCIENCE, 150, 70-76 (2018). (DOI: 10.1016/j.commatsci.2018.03.073)

Atomic-scale structural evolution in selective laser melting of Cu50Zr50 metallic glass, Y Zhang and HS Liu and JY Mo and MZ Wang and Z Chen and YZ He and WM Yang and CG Tang, COMPUTATIONAL MATERIALS SCIENCE, 150, 62-69 (2018). (DOI: 10.1016/j.commatsci.2018.03.072)

Reproducibility of vibrational free energy by different methods, P Korotaev and M Belov and A Yanilkin, COMPUTATIONAL MATERIALS SCIENCE, 150, 47-53 (2018). (DOI: 10.1016/j.commatsci.2018.03.057)

Effect of twist boundary angle on deformation behavior of 1 0 0 FCC copper nanowires, SK Paul, COMPUTATIONAL MATERIALS SCIENCE, 150, 24-32 (2018). (DOI: 10.1016/j.commatsci.2018.03.059)

Absorption and temperature effects on the tensile strength of a black phosphorus ribbon in argon environment, L Wang and K Cai, COMPUTATIONAL MATERIALS SCIENCE, 150, 15-23 (2018). (DOI: 10.1016/j.commatsci.2018.03.068)

Embedded atom method potentials for Ce-Ni binary alloy, YW Lei and XR Sun and RL Zhou and B Zhang, COMPUTATIONAL MATERIALS SCIENCE, 150, 1-8 (2018). (DOI: 10.1016/j.commatsci.2018.03.060)

Lipid tempering simulation of model biological membranes on parallel platforms, C Cardelli and A Barducci and P Procacci, BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES, 1860, 1480-1488 (2018). (DOI: 10.1016/j.bbamem.2018.04.013)

Radiation response of nanotwinned Cu under multiple-collision cascades, LP Wu and WS Yu and SL Hu and SP Shen, JOURNAL OF NUCLEAR MATERIALS, 505, 183-192 (2018). (DOI: 10.1016/j.jnucmat.2018.04.020)

On the Laplace-Young equation applied to spherical fluid inclusions in solid matrices, A Jelea, JOURNAL OF NUCLEAR MATERIALS, 505, 127-133 (2018). (DOI: 10.1016/j.jnucmat.2018.03.051)

Strain analysis from nano-beam electron diffraction: Influence of specimen tilt and beam convergence, T Grieb and FF Krause and M Schowalter and D Zillmann and R Sellin and K Muller-Caspary and C Mahr and T Mehrtens and D Bimberg and A Rosenauer, ULTRAMICROSCOPY, 190, 45-57 (2018). (DOI: 10.1016/j.ultramic.2018.03.013)

Effect of CNT structural defects on the mechanical properties of CNT/ Epoxy nanocomposite, SM Rahimian-Koloor and SM Hashemianzadeh and MM Shokrieh, PHYSICA B-CONDENSED MATTER, 540, 16-25 (2018). (DOI: 10.1016/j.physb.2018.04.012)

Elastic modulus and yield strength of semicrystalline polymers with bond disorder are higher than in atomic crystals, A Giuntoli and D Leporini, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 118, 40-46 (2018). (DOI: 10.1016/j.jpcs.2018.02.052)

A comparative analysis of the effective and local slip lengths for liquid flows over a trapped nanobubble, HB Hu and DZ Wang and F Ren and LY Bao and NV Priezjev and J Wen, INTERNATIONAL JOURNAL OF MULTIPHASE FLOW, 104, 166-173 (2018). (DOI: 10.1016/j.ijmultiphaseflow.2018.03.001)

Effect of ZrO2 on the structure and properties of soda-lime silicate glasses from molecular dynamics simulations, XN Lu and L Deng and JC Du, JOURNAL OF NON-CRYSTALLINE SOLIDS, 491, 141-150 (2018). (DOI: 10.1016/j.jnoncrysol.2018.04.013)

Influence of Grain Boundary Complexion on Deformation Mechanism of High Temperature Bending Creep Process of Cu Bicrystal, KV Reddy and S Pal, TRANSACTIONS OF THE INDIAN INSTITUTE OF METALS, 71, 1721-1734 (2018). (DOI: 10.1007/s12666-018-1312-1)

Evaluating variability with atomistic simulations: the effect of potential and calculation methodology on the modeling of lattice and elastic constants, LM Hale and ZT Trautt and CA Becker, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 055003 (2018). (DOI: 10.1088/1361-651X/aabc05)

Grain boundary driven mechanical properties of ZrB2 and ZrC-ZrB2 nanocomposite: A molecular simulation study, MR Kayser and A Adnan, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 101, 3105-3117 (2018). (DOI: 10.1111/jace.15443)

Experimental and computational investigation of reduced graphene oxide nanoplatelets stabilized in poly(styrene sulfonate) sodium salt, CM Miyazaki and MAE Maria and DD Borges and CF Woellner and G Brunetto and AF Fonseca and CJL Constantino and MA Pereira-da-Silva and A de Siervo and DS Galvao and A Riul, JOURNAL OF MATERIALS SCIENCE, 53, 10049-10058 (2018). (DOI: 10.1007/s10853-018-2325-1)

Nanoscale wear mechanisms of few-layer graphene sheets induced by interfacial adhesion, LF Wang and FL Duan, TRIBOLOGY INTERNATIONAL, 123, 266-272 (2018). (DOI: 10.1016/j.triboint.2018.02.045)

Atomistic insights into the effect of polymerization on the thermophysical properties of 2-D C-60 molecular solids, AQ Alsayoud and VR Manga and K Muralidharan and J Vita and S Bringuier and K Runge and P Deymier, CARBON, 133, 267-274 (2018). (DOI: 10.1016/j.carbon.2018.01.044)

Irradiation damage in nuclear graphite at the atomic scale, A Chartier and L Van Brutzel and J Pageot, CARBON, 133, 224-231 (2018). (DOI: 10.1016/j.carbon.2018.03.024)

Graphitization resistance determines super hardness of lonsdaleite, nanotwinned and nanopolycrystalline diamond, XL Ma and LP Shi and XD He and L Li and GJ Cao and CY Hou and JC Li and L Chang and L Yang and YS Zhong, CARBON, 133, 69-76 (2018). (DOI: 10.1016/j.carbon.2018.03.012)

A hierarchical nano to macro multiscale analysis of monotonic behavior of concrete columns made of CNT-reinforced cement composite, M Eftekhari and S Mohammadi and M Khanmohammadi, CONSTRUCTION AND BUILDING MATERIALS, 175, 134-143 (2018). (DOI: 10.1016/j.conbuildmat.2018.04.168)

First-principles calculations of threading screw dislocations in AlN and InN, L Pizzagalli and I Belabbas and J Kioseoglou and J Chen, PHYSICAL REVIEW MATERIALS, 2, 064607 (2018). (DOI: 10.1103/PhysRevMaterials.2.064607)

Femtosecond X-Ray Diffraction Studies of the Reversal of the Microstructural Effects of Plastic Deformation during Shock Release of Tantalum, M Sliwa and D McGonegle and C Wehrenberg and CA Bolme and PG Heighway and A Higginbotham and A Lazicki and HJ Lee and B Nagler and HS Park and RE Rudd and MJ Suggit and D Swift and F Tavella and L Zepeda- Ruiz and BA Remington and JS Wark, PHYSICAL REVIEW LETTERS, 120, 265502 (2018). (DOI: 10.1103/PhysRevLett.120.265502)

Time-Dependent Compaction as a Mechanism for Regular Stick-Slips, MPA van den Ende and AR Niemeijer, GEOPHYSICAL RESEARCH LETTERS, 45, 5959-5967 (2018). (DOI: 10.1029/2018GL078103)

Investigation of the Relationship between Solvation Structure and Battery Performance in Highly Concentrated Aqueous Nitroxy Radical Catholyte, RD Yang and Y Zhang and K Takechi and EJ Maginn, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 13815-13826 (2018). (DOI: 10.1021/acs.jpcc.8b00915)

Impact of Molecular Structure on Properties of n-Hexadecane and Alkylbenzene Binary Mixtures, BH Morrow and S Maskey and MZ Gustafson and DJL Prak and JA Harrison, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 6595-6603 (2018). (DOI: 10.1021/acs.jpcb.8b03752)

Unusual Dynamics of Alanine Residues in Polyalanine Regions with Staggered Packing Structure of Samia cynthia ricini Silk Fiber in Dry and Hydrated States Studied by C-13 Solid-State NMR and Molecular Dynamics Simulation, A Naito and Y Tasei and A Nishimura and T Asakura, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 6511-6520 (2018). (DOI: 10.1021/acs.jpcb.8b03509)

Extending the accuracy of the SNAP interatomic potential form, MA Wood and AP Thompson, JOURNAL OF CHEMICAL PHYSICS, 148, 241721 (2018). (DOI: 10.1063/1.5017641)

Maximally resolved anharmonic OH vibrational spectrum of the water/ZnO(10(1)over-bar0) interface from a high-dimensional neural network potential, V Quaranta and M Hellstrom and J Behler and J Kullgren and PD Mitev and K Hermansson, JOURNAL OF CHEMICAL PHYSICS, 148, 241720 (2018). (DOI: 10.1063/1.5012980)

Automatic selection of atomic fingerprints and reference configurations for machine-learning potentials, G Imbalzano and A Anelli and D Giofre and S Klees and J Behler and M Ceriotti, JOURNAL OF CHEMICAL PHYSICS, 148, 241730 (2018). (DOI: 10.1063/1.5024611)

Effect of amorphization-mediated plasticity on the hydrogen-void interaction in ideal lattices under hydrostatic tension, K Zhao and JY He and IG Ringdalen and ZL Zhang, JOURNAL OF APPLIED PHYSICS, 123, 245101 (2018). (DOI: 10.1063/1.5029953)

Reduced thermal conductivity of Si/Ge random layer nanowires: A comparative study against superlattice counterparts, N Samaraweera and JM Larkin and KL Chan and K Mithraratne, JOURNAL OF APPLIED PHYSICS, 123, 244303 (2018). (DOI: 10.1063/1.5030711)

Interfacial strength cross-over across silica- and graphite- cis-1,4-polyisoprene interfaces, J Jose and N Swaminathan, JOURNAL OF APPLIED PHYSICS, 123, 245306 (2018). (DOI: 10.1063/1.5020776)

Structural and electronic properties of a-edge dislocations along < 1-100 > in GaN, S Giaremis and P Komninou and I Belabbas and J Chen and J Kioseoglou, JOURNAL OF APPLIED PHYSICS, 123, 244301 (2018). (DOI: 10.1063/1.5034198)

Integration of external electric fields in molecular dynamics simulation models for resistive switching devices, T Gergs and S Dirkmann and T Mussenbrock, JOURNAL OF APPLIED PHYSICS, 123, 245301 (2018). (DOI: 10.1063/1.5029877)

Mechanical characteristics and deformation mechanism of boron nitride nanotube reinforced metal matrix nanocomposite based on molecular dynamics simulations, R Rezaei and M Shariati and H Tavakoli-Anbaran, JOURNAL OF MATERIALS RESEARCH, 33, 1733-1741 (2018). (DOI: 10.1557/jmr.2018.93)

Yield of reversible colloidal gels during flow start-up: release from kinetic arrest, LC Johnson and BJ Landrum and RN Zia, SOFT MATTER, 14, 5048-5068 (2018). (DOI: 10.1039/c8sm00109j)

Understanding receptor-mediated endocytosis of elastic nanoparticles through coarse grained molecular dynamic simulation, ZQ Shen and HL Ye and Y Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 16372-16385 (2018). (DOI: 10.1039/c7cp08644j)

Growth of Ni nanoclusters on irradiated graphene: a molecular dynamics study, FJ Valencia and EE Hernandez-Vazquez and EM Bringa and JL Moran- Lopez and J Rogan and RI Gonzalez and F Munoz, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 16347-16353 (2018). (DOI: 10.1039/c7cp08642c)

Binary Cellulose Nanocrystal Blends for Bioinspired Damage Tolerant Photonic Films, B Natarajan and A Krishnamurthy and X Qin and CD Emiroglu and A Forster and EJ Foster and C Weder and DM Fox and S Keten and J Obrzut and JW Gilman, ADVANCED FUNCTIONAL MATERIALS, 28, 1800032 (2018). (DOI: 10.1002/adfm.201800032)

Density anomaly of water at negative pressures from first principles, A Singraber and T Morawietz and J Behler and C Dellago, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 254005 (2018). (DOI: 10.1088/1361-648X/aac4f4)

Molecular dynamics studies of ion beam implantation and patterning of silicon: Effect of noble gas cluster formation, MA Lively and SX Bennett and JP Allain, PHYSICAL REVIEW B, 97, 235443 (2018). (DOI: 10.1103/PhysRevB.97.235443)

Electrostatically Tuned Microdomain Morphology and Phase-Dependent Ion Transport Anisotropy in Single-Ion Conducting Block Copolyelectrolytes, CX Zhai and HH Zhou and T Gao and LL Zhao and SC Lin, MACROMOLECULES, 51, 4471-4483 (2018). (DOI: 10.1021/acs.macromol.8b00451)

Electric-Field-Driven Trapping of Polyelectrolytes in Needle-like Backfolded States, A Suma and M Di Stefano and C Micheletti, MACROMOLECULES, 51, 4462-4470 (2018). (DOI: 10.1021/acs.macromol.8b00019)

Nonmonotonic Glass Transition Temperature of Polymer Films Supported on Polymer Brushes, H Lee and V Sethuraman and Y Kim and W Lee and DY Ryu and V Ganesan, MACROMOLECULES, 51, 4451-4461 (2018). (DOI: 10.1021/acs.macromol.8b00290)

Squeezing and stick-slip friction behaviors of lubricants in boundary lubrication, RG Xu and YS Leng, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 115, 6560-6565 (2018). (DOI: 10.1073/pnas.1805569115)

Framework vs. side-chain amphidynamic behaviour in oligo-(ethylene oxide) functionalised covalent-organic frameworks, DA Vazquez-Molina and GM Pope and AA Ezazi and JL Mendoza-Cortes and JK Harper and FJ Uribe-Romo, CHEMICAL COMMUNICATIONS, 54, 6947-6950 (2018). (DOI: 10.1039/c8cc04292f)

Compressive response and buckling of graphene nanoribbons, AP Sgouros and G Kalosakas and K Papagelis and C Galiotis, SCIENTIFIC REPORTS, 8, 9593 (2018). (DOI: 10.1038/s41598-018-27808-0)

Tracking Ionic Rearrangements and Interpreting Dynamic Volumetric Changes in Two-Dimensional Metal Carbide Supercapacitors: A Molecular Dynamics Simulation Study, K Xu and ZF Lin and C Merlet and PL Taberna and L Miao and JJ Jiang and P Simon, CHEMSUSCHEM, 11, 1892-1899 (2018). (DOI: 10.1002/cssc.201702068)

Direct atomic fabrication and dopant positioning in Si using electron beams with active real-time image-based feedback, S Jesse and BM Hudak and E Zarkadoula and JM Song and A Maksov and M Fuentes-Cabrera and P Ganesh and I Kravchenko and PC Snijders and AR Lupini and AY Borisevich and SV Kalinin, NANOTECHNOLOGY, 29, 255303 (2018). (DOI: 10.1088/1361-6528/aabb79)

Effective interaction potentials for model amphiphilic surfactants adsorbed at fluid-fluid interfaces, A Moghimikheirabadi and LM Sagis and P Ilg, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 16238-16246 (2018). (DOI: 10.1039/c8cp01632a)

Surface premelting/recrystallization governing the collapse of open- cell nanoporous Cu via thermal annealing, L Wang and XM Zhang and L Deng and JF Tang and SF Xiao and HQ Deng and WY Hu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 16184-16192 (2018). (DOI: 10.1039/c8cp02287a)

Water desalination using graphene nanopores: influence of the water models used in simulations, KV Prasad and SK Kannam and R Hartkamp and SP Sathian, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 16005-16011 (2018). (DOI: 10.1039/c8cp00919h)

Supramolecular multicompartment gels formed by ABC graft copolymers: high toughness and recovery properties, PX Xu and JP Lin and LS Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 15995-16004 (2018). (DOI: 10.1039/c8cp02062k)

Boron-graphdiyne: a superstretchable semiconductor with low thermal conductivity and ultrahigh capacity for Li, Na and Ca ion storage dagger, B Mortazavi and M Shahrokhi and XY Zhuang and T Rabczuk, JOURNAL OF MATERIALS CHEMISTRY A, 6, 11022-11036 (2018). (DOI: 10.1039/c8ta02627k)

Understanding Combustion of H-2/O-2 Gases inside Nanobubbles Generated by Water Electrolysis Using Reactive Molecular Dynamic Simulations, S Jain and L Qiao, JOURNAL OF PHYSICAL CHEMISTRY A, 122, 5261-5269 (2018). (DOI: 10.1021/acs.jpca.8b01798)

High Thermal Conductivity of Bulk Epoxy Resin by Bottom-Up Parallel- Linking and Strain: A Molecular Dynamics Study, SH Li and XX Yu and H Bao and N Yang, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 13140-13147 (2018). (DOI: 10.1021/acs.jpcc.8b02001)

First-Principles-Derived Force Fields for CH4 Adsorption and Diffusion in Siliceous Zeolites, HJ Fang and R Awati and SE Boulfelfel and PI Ravikovitch and DS Sholl, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 12880-12891 (2018). (DOI: 10.1021/acs.jpcc.8b03267)

Origins of Moire Patterns in CVD-grown MoS2 Bilayer Structures at the Atomic Scales, J Wang and R Namburu and M Dubey and AM Dongare, SCIENTIFIC REPORTS, 8, 9439 (2018). (DOI: 10.1038/s41598-018-27582-z)

Benchmark of ReaxFF force field for subcritical and supercritical water, H Manzano and WW Zhang and M Raju and JS Dolado and I Lopez- Arbeloa and ACT van Duin, JOURNAL OF CHEMICAL PHYSICS, 148, 234503 (2018). (DOI: 10.1063/1.5031489)

Evolutionary strategy for inverse charge measurements of dielectric particles, XK Jiang and JY Li and V Lee and HM Jaeger and OG Heinonen and JJ de Pablo, JOURNAL OF CHEMICAL PHYSICS, 148, 234302 (2018). (DOI: 10.1063/1.5027435)

New insights into the sol-gel condensation of silica by reactive molecular dynamics simulations, T Du and H Li and G Sant and M Bauchy, JOURNAL OF CHEMICAL PHYSICS, 148, 234504 (2018). (DOI: 10.1063/1.5027583)

Communication: Computing the Tolman length for solid-liquid interfaces, BQ Cheng and M Ceriotti, JOURNAL OF CHEMICAL PHYSICS, 148, 231102 (2018). (DOI: 10.1063/1.5038396)

Titanium-hydrogen interaction at high pressure, AB Mazitov and AR Oganov and AV Yanilkin, JOURNAL OF APPLIED PHYSICS, 123, 235901 (2018). (DOI: 10.1063/1.5038933)

Ballistic molecular transport through two-dimensional channels, A Keerthi and AK Geim and A Janardanan and AP Rooney and A Esfandiar and S Hu and SA Dar and IV Grigorieva and SJ Haigh and FC Wang and B Radha, NATURE, 558, 420-+ (2018). (DOI: 10.1038/s41586-018-0203-2)

Morphological diagram of amphiphilic H-graft-P macromolecules: Theory and computer experiment, DE Larin and AA Glagoleva and EN Govorun and VV Vasilevskaya, POLYMER, 146, 230-241 (2018). (DOI: 10.1016/j.polymer.2018.04.077)

Structure, Dynamics, and Adsorption of Charged Guest within the Nanocavity of Polymer-Functionalized Neutral Macrocyclic Host, P Sahu and SM Ali and KT Shenoy and S Mohan, ACS APPLIED MATERIALS & INTERFACES, 10, 20968-20982 (2018). (DOI: 10.1021/acsami.8b03874)

Solid-Liquid Electrolyte as a Nanoion Modulator for Dendrite-Free Lithium Anodes, KH Wen and YL Wang and SM Chen and X Wang and SJ Zhang and LA Archer, ACS APPLIED MATERIALS & INTERFACES, 10, 20412-20421 (2018). (DOI: 10.1021/acsami.8b03391)

Computational Investigations of the Interaction between the Cell Membrane and Nanoparticles Coated with a Pulmonary Surfactant, X Bai and M Xu and SJ Liu and GQ Hu, ACS APPLIED MATERIALS & INTERFACES, 10, 20368-20376 (2018). (DOI: 10.1021/acsami.8b06764)

Theoretical approach to embed nanocrystallites into a bulk crystalline matrix and the embedding influence on the electronic band structure and optical properties of the resulting heterostructures, SA Balagan and VU Nazarov and DL Goroshko and NG Galkin, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 245301 (2018). (DOI: 10.1088/1361-648X/aac23c)

Stratification in Drying Films Containing Bidisperse Mixtures of Nanoparticles, YF Tang and GS Grest and SF Cheng, LANGMUIR, 34, 7161-7170 (2018). (DOI: 10.1021/acs.langmuir.8b01334)

Dynamic features of water molecules in superconcentrated aqueous electrolytes, S Han, SCIENTIFIC REPORTS, 8, 9347 (2018). (DOI: 10.1038/s41598-018-27706-5)

Configuration correlation governs slow dynamics of supercooled metallic liquids, YC Hu and YW Li and Y Yang and PF Guan and HY Bai and WH Wang, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 115, 6375-6380 (2018). (DOI: 10.1073/pnas.1802300115)

Surface-dependent formation of Zn clusters in ZnO single crystals by electron irradiation, SF Jia and L Li and LL Zhao and H Zheng and PL Zhao and XX Guan and GJ Chen and JB Wu and SY Zhou and JB Wang, PHYSICAL REVIEW MATERIALS, 2, UNSP 060402 (2018). (DOI: 10.1103/PhysRevMaterials.2.060402)

Influences of Cation Ratio, Anion Type, and Water Content on Polytypism of Layered Double Hydroxides, M Chen and RL Zhu and XC Lu and JX Zhu and HP He, INORGANIC CHEMISTRY, 57, 7299-7313 (2018). (DOI: 10.1021/acs.inorgchem.8b00949)

Carbide-derived carbons for dense and tunable 3D graphene networks, C de Tomas and I Suarez-Martinez and NA Marks, APPLIED PHYSICS LETTERS, 112, 251907 (2018). (DOI: 10.1063/1.5030136)

Redox-Responsive Covalent Organic Nanosheets from Viologens and Calix4arene for Iodine and Toxic Dye Capture, T Skorjanc and D Shetty and SK Sharma and J Raya and H Traboulsi and DS Han and J Lalla and R Newlon and R Jagannathan and S Kirmizialtin and JC Olsen and A Trabolsi, CHEMISTRY-A EUROPEAN JOURNAL, 24, 8648-8655 (2018). (DOI: 10.1002/chem.201800623)

Molecular Dynamics Simulation of Monolayer Confined Ice-Water Phase Equilibrium, H Du and HT Liang and Y Yang, ACTA CHIMICA SINICA, 76, 483-490 (2018). (DOI: 10.6023/A18040128)

Extremely hard amorphous-crystalline hybrid steel surface produced by deformation induced cementite amorphization, W Guo and YF Meng and X Zhang and V Bedekar and HB Bei and S Hyde and QY Guo and GB Thompson and R Shivpuri and JM Zuo and JD Poplawsky, ACTA MATERIALIA, 152, 107-118 (2018). (DOI: 10.1016/j.actamat.2018.04.013)

The linear relationship between diffusivity and crystallization kinetics in a deeply supercooled liquid Ni50Ti50 alloy, SM An and Y Li and JH Li and S Zhao and BX Liu and PF Guan, ACTA MATERIALIA, 152, 1-6 (2018). (DOI: 10.1016/j.actamat.2018.04.008)

Ductile bulk metallic glass by controlling structural heterogeneities, S Scudino and JJ Bian and HS Shahabi and D Sopu and J Sort and J Eckert and G Liu, SCIENTIFIC REPORTS, 8, 9174 (2018). (DOI: 10.1038/s41598-018-27285-5)

Interfacial structure and interaction of kaolinite intercalated with N-methylformamide insight from molecular dynamics modeling, S Zhang and QF Liu and F Gao and RJ Ma and ZG Wu and BJ Teppen, APPLIED CLAY SCIENCE, 158, 204-210 (2018). (DOI: 10.1016/j.clay.2018.03.032)

Molecular dynamics modeling of helium bubbles in austenitic steels, A Jelea, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 425, 50-54 (2018). (DOI: 10.1016/j.nimb.2018.04.008)

Molecular dynamics simulation of temperature effects on deposition of Cu film on Si by magnetron sputtering, G Zhu and JP Sun and LB Zhang and ZY Gan, JOURNAL OF CRYSTAL GROWTH, 492, 60-66 (2018). (DOI: 10.1016/j.jcrysgro.2018.04.002)

Polyelectrolyte micelles in salt-free solutions: Micelle size and electrostatic potential, K Miliou and LN Gergidis and C Vlahos, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 56, 924-934 (2018). (DOI: 10.1002/polb.24608)

Molecular dynamics simulation for orientation dependence of deformations in monocrystalline AlN during nanoindentation, HG Xiang and HT Li and JJ Chen and S Sun and QB Li and B Yang and XH Peng, CERAMICS INTERNATIONAL, 44, 10376-10382 (2018). (DOI: 10.1016/j.ceramint.2018.03.051)

Wetting characteristics of lithium droplet on iron surfaces in atomic scale: A molecular dynamics simulation, CX Zou and XG Sun and C Xu and XF Li and SF Xiao and HQ Deng and F Gao and WY Hu, COMPUTATIONAL MATERIALS SCIENCE, 149, 435-441 (2018). (DOI: 10.1016/j.commatsci.2018.03.058)

Nature of creep deformation in nanocrystalline Tungsten, S Saha and M Motalab, COMPUTATIONAL MATERIALS SCIENCE, 149, 360-372 (2018). (DOI: 10.1016/j.commatsci.2018.03.040)

Learning models for electron densities with Bayesian regression, E Schmidt and AT Fowler and JA Elliott and PD Bristowe, COMPUTATIONAL MATERIALS SCIENCE, 149, 250-258 (2018). (DOI: 10.1016/j.commatsci.2018.03.029)

Mechanical properties of defective hybrid graphene-boron nitride nanosheets: A molecular dynamics study, KE Eshkalak and S Sadeghzadeh and M Jalaly, COMPUTATIONAL MATERIALS SCIENCE, 149, 170-181 (2018). (DOI: 10.1016/j.commatsci.2018.03.023)

The influence of the network topology on the deformation and fracture behaviour of silica glass: A molecular dynamics study, F Ebrahem and F Bamer and B Markert, COMPUTATIONAL MATERIALS SCIENCE, 149, 162-169 (2018). (DOI: 10.1016/j.commatsci.2018.03.017)

On the performance of interatomic potential models of iron: Comparison of the phase diagrams, LB Partay, COMPUTATIONAL MATERIALS SCIENCE, 149, 153-157 (2018). (DOI: 10.1016/j.commatsci.2018.03.026)

Shear relaxation behind the shock front in < 1 1 0 > molybdenum – From the atomic scale to continuous dislocation fields, R Kositski and D Steinberger and S Sandfeld and D Mordehai, COMPUTATIONAL MATERIALS SCIENCE, 149, 125-133 (2018). (DOI: 10.1016/j.commatsci.2018.02.058)

An improved interatomic potential function for thermoelectric Mg2Si: A combination study of ab-initio and molecular dynamics method, R Yu and GD Li and X Guo and KQ Deng and AM Pang and PC Zhai, COMPUTATIONAL MATERIALS SCIENCE, 149, 49-56 (2018). (DOI: 10.1016/j.commatsci.2018.02.056)

Active learning of constitutive relation from mesoscopic dynamics for macroscopic modeling of non-Newtonian flows, LF Zhao and Z Li and B Caswell and J Ouyang and GE Karniadakis, JOURNAL OF COMPUTATIONAL PHYSICS, 363, 116-127 (2018). (DOI: 10.1016/j.jcp.2018.02.039)

Mechanics of the scrolling and folding of graphene, H Li and M Li and Z Kang, NANOTECHNOLOGY, 29, 245604 (2018). (DOI: 10.1088/1361-6528/aab837)

Deformation behaviors of Cu29Zr32Ti15Al5Ni19 high entropy bulk metallic glass during nanoindentation, QH Fang and M Yi and J Li and B Liu and ZW Huang, APPLIED SURFACE SCIENCE, 443, 122-130 (2018). (DOI: 10.1016/j.apsusc.2018.02.245)

Shape transition of water-in-CO2 reverse micelles controlled by the surfactant midpiece, MH Wang and JF Wang and TM Fang and YG Yan and ZY Wang and J Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 15535-15542 (2018). (DOI: 10.1039/c8cp01844h)

Anomalous strength characteristics of Stone-Thrower-Wales defects in graphene sheets – a molecular dynamics study, A Juneja and G Rajasekaran, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 15203-15215 (2018). (DOI: 10.1039/c8cp00499d)

A molecular dynamics simulation study of PVT properties for H2O/H-2/CO2 mixtures in near-critical and supercritical regions of water, XM Yang and JX Xu and SH Wu and M Yu and B Hu and BY Cao and JH Li, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 43, 10980-10990 (2018). (DOI: 10.1016/j.ijhydene.2018.04.214)

The synthesis, chain-packing simulation and long-term gas permeability of highly selective spirobifluorene-based polymers of intrinsic microporosity, CG Bezzu and M Carta and MC Ferrari and JC Jansen and M Monteleone and E Esposito and A Fuoco and K Hart and TP Liyana-Arachchi and CM Colina and NB McKeown, JOURNAL OF MATERIALS CHEMISTRY A, 6, 10507-10514 (2018). (DOI: 10.1039/c8ta02601g)

Prospects of Using High-Intensity THz Pulses To Induce Ultrafast Temperature-Jumps in Liquid Water, PK Mishra and V Bettaque and O Vendrell and R Santra and R Welsch, JOURNAL OF PHYSICAL CHEMISTRY A, 122, 5211-5222 (2018). (DOI: 10.1021/acs.jpca.8b00828)

Composition susceptibility and the role of one, two, and three-body interactions in glass forming alloys: Cu50Zr50 vs Ni50Al50, CG Tang and P Harrowell, JOURNAL OF CHEMICAL PHYSICS, 148, 224502 (2018). (DOI: 10.1063/1.5025203)

Concentrated aqueous sodium chloride solution in clays at thermodynamic conditions of hydraulic fracturing: Insight from molecular dynamics simulations, M Svoboda and M Lisal, JOURNAL OF CHEMICAL PHYSICS, 148, 222806 (2018). (DOI: 10.1063/1.5017166)

A structural coarse-grained model for clays using simple iterative Boltzmann inversion, K Schaettle and LR Pestana and T Head-Gordon and LN Lammers, JOURNAL OF CHEMICAL PHYSICS, 148, 222809 (2018). (DOI: 10.1063/1.5011817)

Crystallization of hard spheres revisited. II. Thermodynamic modeling, nucleation work, and the surface of tension, D Richard and T Speck, JOURNAL OF CHEMICAL PHYSICS, 148, 224102 (2018). (DOI: 10.1063/1.5025394)

2D nanoporous membrane for cation removal from water: Effects of ionic valence, membrane hydrophobicity, and pore size, MH Kohler and JR Bordin and MC Barbosa, JOURNAL OF CHEMICAL PHYSICS, 148, 222804 (2018). (DOI: 10.1063/1.5013926)

Curvature dependence of the effect of ionic functionalization on the attraction among nanoparticles in dispersion, BS Jabes and D Bratko and A Luzar, JOURNAL OF CHEMICAL PHYSICS, 148, 222815 (2018). (DOI: 10.1063/1.5017525)

Interfacial ion solvation: Obtaining the thermodynamic limit from molecular simulations, SJ Cox and PL Geissler, JOURNAL OF CHEMICAL PHYSICS, 148, 222823 (2018). (DOI: 10.1063/1.5020563)

Rotational dynamics of polyatomic ions in aqueous solutions: From continuum model to mode-coupling theory, aided by computer simulations, P Banerjee and B Bagchi, JOURNAL OF CHEMICAL PHYSICS, 148, 224504 (2018). (DOI: 10.1063/1.5027031)

Molecular dynamics studies of fundamental bulk properties of palladium hydrides for hydrogen storage, XW Zhou and TW Heo and BC Wood and V Stavila and S Kang and MD Allendorf, JOURNAL OF APPLIED PHYSICS, 123, 225105 (2018). (DOI: 10.1063/1.5022190)

Helium segregation and transport behavior near < 100 > and < 110 > symmetric tilt grain boundaries in tungsten, ZC Yang and L Hu and D Maroudas and KD Hammond, JOURNAL OF APPLIED PHYSICS, 123, 225104 (2018). (DOI: 10.1063/1.5026617)

Nanoindentation tests of heavy-ion-irradiated Au foams-molecular dynamics simulation, CJ Ruestes and C Anders and EM Bringa and HM Urbassek, JOURNAL OF APPLIED PHYSICS, 123, 225903 (2018). (DOI: 10.1063/1.5027191)

Surface Chemistry Affects the Efficacy of the Hydration Force between Two ZnO(10(1)over-bar0) Surfaces, ZZ Shen and JH Chun and KM Rosso and CJ Mundy, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 12259-12266 (2018). (DOI: 10.1021/acs.jpcc.8b02421)

Influence of a nanoparticle on the structure and dynamics of model ionomer melts, J Sampath and LM Hall, SOFT MATTER, 14, 4621-4632 (2018). (DOI: 10.1039/c8sm00665b)

Layer-by-layer assembly of nanorods on a microsphere via electrostatic interactions, LY Zhang and L Zhu and SR Larson and YP Zhao and XQ Wang, SOFT MATTER, 14, 4541-4550 (2018). (DOI: 10.1039/c8sm00062j)

Collective dynamics of self-propelled semiflexible filaments, O Duman and RE Isele-Holder and J Elgeti and G Gompper, SOFT MATTER, 14, 4483-4494 (2018). (DOI: 10.1039/c8sm00282g)

Modeling Amorphous Microporous Polymers for CO2 Capture and Separations, G Kupgan and LJ Abbott and KE Hart and CM Colina, CHEMICAL REVIEWS, 118, 5488-5538 (2018). (DOI: 10.1021/acs.chemrev.7b00691)

Multiscale Molecular Dynamics Simulation of Plasma Processing: Application to Plasma Sputtering, P Brault, FRONTIERS IN PHYSICS, 6, 59 (2018). (DOI: 10.3389/fphy.2018.00059)

Effect of the Ratio I-K/p on Glassy-Polymeric Shear Deformation Mechanisms, HT Nguyen and RS Hoy, MACROMOLECULES, 51, 4370-4380 (2018). (DOI: 10.1021/acs.macromol.8b00651)

Design of End-to-End Assembly of Side-Grafted Nanorods in a Homopolymer Matrix, YL Chen and Q Xu and YF Jin and X Qian and L Liu and J Liu and V Ganesan, MACROMOLECULES, 51, 4143-4157 (2018). (DOI: 10.1021/acs.macromol.8b00292)

Stretch-Induced Coil-Helix Transition in Isotactic Polypropylene: A Molecular Dynamics Simulation, C Xie and XL Tang and JS Yang and TY Xu and FC Tian and LB Li, MACROMOLECULES, 51, 3994-4002 (2018). (DOI: 10.1021/acs.macromol.8b00325)

Atomistic Modeling of the Formation of a Thermoset/Thermoplastic Interphase during Co-Curing, M Laurien and B Demir and H Buttemeyer and AS Herrmann and TR Walsh and LC Ciacchi, MACROMOLECULES, 51, 3983-3993 (2018). (DOI: 10.1021/acs.macromol.8b00736)

Layered Fluid Structure and Anomalous Diffusion under Nanoconfinement, GJ Wang and NG Hadjiconstantinou, LANGMUIR, 34, 6976-6982 (2018). (DOI: 10.1021/acs.langmuir.8b01540)

Structure and Dynamics of Water Confined in Imogolite Nanotubes, L Scalfi and G Fraux and A Boutin and FX Coudert, LANGMUIR, 34, 6748-6756 (2018). (DOI: 10.1021/acs.langmuir.8b01115)

What Drives Metal-Surface Step Bunching in Graphene Chemical Vapor Deposition?, D Yi and D Luo and ZJ Wang and JC Dong and X Zhang and MG Willinger and RS Ruoff and F Ding, PHYSICAL REVIEW LETTERS, 120, 246101 (2018). (DOI: 10.1103/PhysRevLett.120.246101)

First-Principles Approach to Model Electrochemical Reactions: Understanding the Fundamental Mechanisms behind Mg Corrosion, S Surendralal and M Todorova and MW Finnis and J Neugebauer, PHYSICAL REVIEW LETTERS, 120, 246801 (2018). (DOI: 10.1103/PhysRevLett.120.246801)

Investigating the thermal conductivity of concrete/graphene nano composite by a multi-scale modeling approach, M Ahmadi and R Ansari and S Rouhi, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 32, 1850171 (2018). (DOI: 10.1142/S0217979218501710)

Rheological transition in simple shear of moderately dense assemblies of dry cohesive granules, E Murphy and S Sundararajan and S Subramaniam, PHYSICAL REVIEW E, 97, 062902 (2018). (DOI: 10.1103/PhysRevE.97.062902)

Giant Phonon Tuning Effect via Pressure-Manipulated Polar Rotation in Perovskite MAPbI(3), C Wang and YC Liu and SF Liu and B Li and Y Chen, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 3029-3034 (2018). (DOI: 10.1021/acs.jpclett.8b01101)

Experimentally Validated Structures of Supported Metal Nanoclusters on MoS2, YL Shi and B Song and R Shahbazian-Yassar and J Zhao and WA Saidi, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 2972-2978 (2018). (DOI: 10.1021/acs.jpclett.8b01233)

Realistic Atomistic Structure of Amorphous Silicon from Machine- Learning-Driven Molecular Dynamics, VL Deringer and N Bernstein and AP Bartok and MJ Cliffe and RN Kerber and LE Marbella and CP Grey and SR Elliott and G Csanyi, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 2879-2885 (2018). (DOI: 10.1021/acs.jpclett.8b00902)

Defect Design of Two-Dimensional MoS2 Structures by Using a Graphene Layer and Potato Stamp Concept, DE Yilmaz and R Lotfi and C Ashraf and S Hong and ACT van Duin, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 11911-11917 (2018). (DOI: 10.1021/acs.jpcc.8b02991)

Molecular Dynamics Simulations of Substrate Hydrophilicity and Confinement Effects in Capped Nafion Films, S Sengupta and AV Lyulin, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 6107-6119 (2018). (DOI: 10.1021/acs.jpcb.8b03257)

How Proton Transfer Equilibria Influence Ionic Liquid Properties: Molecular Simulations of Alkylammonium Acetates, AT Nasrabadi and LD Gelb, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 5961-5971 (2018). (DOI: 10.1021/acs.jpcb.8b01631)

Computation of the Hydrodynamic Radius of Charged Nanoparticles from Nonequilibrium Molecular Dynamics, LB Weiss and V Dahirel and V Marry and M Jardat, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 5940-5950 (2018). (DOI: 10.1021/acs.jpcb.8b01153)

Adsorption Free Energies of Imidazolinium-Type Surfactants in Infinite Dilution and in Micellar State on Gold Surface, Y Kurapati and S Sharma, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 5933-5939 (2018). (DOI: 10.1021/acs.jpcb.8b02358)

Beating of grafted chains induced by active Brownian particles, QS Yang and QW Fan and ZL Shen and YQ Xia and WD Tian and K Chen, JOURNAL OF CHEMICAL PHYSICS, 148, 214904 (2018). (DOI: 10.1063/1.5029967)

Molecular dynamics simulation of the solid-liquid interface migration in terbium, MI Mendelev and F Zhang and H Song and Y Sun and CZ Wang and KM Ho, JOURNAL OF CHEMICAL PHYSICS, 148, 214705 (2018). (DOI: 10.1063/1.5026922)

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Theoretical study on mesoscopic-size impurity effects in the charge separation process of organic photocells, T Shimazaki and M Tashiro and T Nakajima, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 14846-14854 (2018). (DOI: 10.1039/c7cp08125a)

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Investigation of mechanical properties and deformation behavior of single-crystal Al-Cu core-shell nanowire generated using non-equilibrium molecular dynamics simulation, J Sarkar, JOURNAL OF NANOPARTICLE RESEARCH, 20, 153 (2018). (DOI: 10.1007/s11051-018-4258-7)

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Experimental and DEM assessment of the stress-dependency of surface roughness effects on shear modulus, M Otsubo and C O’Sullivan, SOILS AND FOUNDATIONS, 58, 602-614 (2018). (DOI: 10.1016/j.sandf.2018.02.020)

Molecular dynamics simulation of the thermal conductivity of graphitized graphene/polyimide films, JC Xu and SC Dai and HL Li and JH Yang, NEW CARBON MATERIALS, 33, 213-219 (2018). (DOI: 10.1016/S1872-5805(18)60336-1)

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Molecular mechanism of viscoelastic polymer enhanced oil recovery in nanopores, JC Fan and FC Wang and J Chen and YB Zhu and DT Lu and H Liu and HA Wu, ROYAL SOCIETY OPEN SCIENCE, 5, 180076 (2018). (DOI: 10.1098/rsos.180076)

Chemically Specific Multiscale Modeling of the Shear-Induced Exfoliation of Clay-Polymer Nanocomposites, JL Suter and PV Coveney, ACS OMEGA, 3, 6439-6445 (2018). (DOI: 10.1021/acsomega.8b00542)

Effective Antiscaling Performance of Reverse-Osmosis Membranes Made of Carbon Nanotubes and Polyamide Nanocomposites, Y Takizawa and S Inukai and T Araki and R Cruz-Silva and J Ortiz-Medina and A Morelos-Gomez and S Tejima and A Yamanaka and M Obata and A Nakaruk and K Takeuchi and T Hayashi and M Terrones and M Endo, ACS OMEGA, 3, 6047-6055 (2018). (DOI: 10.1021/acsomega.8b00601)

Synthesis and 3D Interconnected Nanostructured h-BN-Based Biocomposites by Low-Temperature Plasma Sintering: Bone Regeneration Applications, C Gautam and D Chakravarty and A Gautam and CS Tiwary and CF Woellner and VK Mishra and N Ahmad and S Ozden and S Jose and S Biradar and R Vajtai and R Trivedi and DS Galvao and PM Ajayan, ACS OMEGA, 3, 6013-6021 (2018). (DOI: 10.1021/acsomega.8b00707)

Wetting Properties of Defective Graphene Oxide: A Molecular Simulation Study, K Xu and JC Zhang and XL Hao and CB Zhang and N Wei and C Zhang, MOLECULES, 23, 1439 (2018). (DOI: 10.3390/molecules23061439)

Molecular Dynamics simulations of the Strings and Binders Switch model of chromatin, C Annunziatella and AM Chiariello and A Esposito and S Bianco and L Fiorillo and M Nicodemi, METHODS, 142, 81-88 (2018). (DOI: 10.1016/j.ymeth.2018.02.024)

Molecular Dynamics Study of an Amorphous Polyethylene/Silica Interface with Shear Tests, XY Zhuang and S Zhou, MATERIALS, 11, 929 (2018). (DOI: 10.3390/ma11060929)

Self-folding mechanics of graphene tearing and peeling from a substrate, ZZ He and YB Zhu and HA Wu, FRONTIERS OF PHYSICS, 13, 138111 (2018). (DOI: 10.1007/s11467-018-0755-5)

Molecular dynamics simulation of melting of silicene, TK Min and TL Yoon and TL Lim, MATERIALS RESEARCH EXPRESS, 5, 065054 (2018). (DOI: 10.1088/2053-1591/aacdb7)

Interfacial thermal conductance of buckling carbon nanotubes, K Xu and JC Zhang and XL Hao and N Wei and XZ Cao and Y Kang and K Cai, AIP ADVANCES, 8, 065116 (2018). (DOI: 10.1063/1.5039499)

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Wetting of chemically heterogeneous striped surfaces: Molecular dynamics simulations, CT Nguyen and M Barisik and B Kim, AIP ADVANCES, 8, 065003 (2018). (DOI: 10.1063/1.5031133)

The Role of Water in Mediating Interfacial Adhesion and Shear Strength in Graphene Oxide, RA Soler-Crespo and W Gao and L Mao and HT Nguyen and MR Roenbeck and JT Paci and JX Huang and ST Nguyen and HD Espinosa, ACS NANO, 12, 6089-6099 (2018). (DOI: 10.1021/acsnano.8b02373)

Colloidal Stability of Apolar Nanoparticles: The Role of Particle Size and Ligand Shell Structure, T Kister and D Monego and P Mulvaney and A Widmer-Cooper and T Kraus, ACS NANO, 12, 5969-5977 (2018). (DOI: 10.1021/acsnano.8b02202)

Structure and Dynamics of a Graphene Melt, WJ Xia and F Vargas-Lara and S Keten and JF Douglas, ACS NANO, 12, 5427-5435 (2018). (DOI: 10.1021/acsnano.8b00524)

Ionic Liquid Selectively Facilitates CO2 Transport through Graphene Oxide Membrane, W Ying and JS Cai and K Zhou and DK Chen and YL Ying and Y Guo and XQ Kong and ZP Xu and XS Peng, ACS NANO, 12, 5385-5393 (2018). (DOI: 10.1021/acsnano.8b00367)

Computational modeling highlights the role of the disordered Formin Homology 1 domain in profilin-actin transfer, BG Horan and GH Zerze and YC Kim and D Vavylonis and J Mittal, FEBS LETTERS, 592, 1804-1816 (2018). (DOI: 10.1002/1873-3468.13088)

Molecular Dynamics Simulations of the Elastic Anisotropy of Pd at Extreme Conditions, XL Zhang and YX Han and H Jia and N Qu and ZL Liu, COMMUNICATIONS IN THEORETICAL PHYSICS, 69, 735-740 (2018). (DOI: 10.1088/0253-6102/69/6/735)

Effect of nickel segregation on Cu Sigma 9 grain boundary undergone shear deformations, XY Liu and H Zhang and XL Cheng, CHINESE PHYSICS B, 27, 063103 (2018). (DOI: 10.1088/1674-1056/27/6/063103)

Nanoparticle Organization Controls Their Potency as Universal Glues for Gels, N Molinari and S Angioletti-Uberti, NANO LETTERS, 18, 3530-3537 (2018). (DOI: 10.1021/acs.nanolett.8b00586)

Multilevel Molecular Modeling Approach for a Rational Design of Ionic Current Sensors for Nanofluidics, A Kirch and JM de Almeida and CR Miranda, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 3113-3120 (2018). (DOI: 10.1021/acs.jctc.8b00073)

A Diffusivity Study of (ScO3)(0.1)(CeO2)(0.01)(ZrO2)(0.89) between 1100 and 1500 K at Zero Pressure with Molecular Dynamics, GV Huerta and L Reus and S Kabelac, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 63, 1955-1960 (2018). (DOI: 10.1021/acs.jced.7b01094)

Molecular dynamics simulations and PRISM theory study of solutions of nanoparticles and triblock copolymers with solvophobic end blocks, DJ Beltran-Villegas and I Lyubimov and A Jayaraman, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 3, 453-472 (2018). (DOI: 10.1039/c7me00128b)

Shock response of nanoporous magnesium by molecular dynamics simulations, GM Li and YB Wang and MZ Xiang and Y Liao and K Wang and J Chen, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 141, 143-156 (2018). (DOI: 10.1016/j.ijmecsci.2018.04.008)

Molecular dynamics simulation on stability and diffusivity of hydrogen around a < 111 > symmetric tilt grain boundary in bcc-Fe, S Yang and SH Yun and T Oda, FUSION ENGINEERING AND DESIGN, 131, 105-110 (2018). (DOI: 10.1016/j.fusengdes.2018.04.092)

Molecular dynamics simulations of the thermal conductivity of cross- linked functionalized single- and double-walled carbon nanotubes with polyethylene chains, SH Boroushak and R Ansari and S Ajori, DIAMOND AND RELATED MATERIALS, 86, 173-178 (2018). (DOI: 10.1016/j.diamond.2018.04.023)

Solid H-2 in the interstellar medium, A Fuglistaler and D Pfenniger, ASTRONOMY & ASTROPHYSICS, 613, A64 (2018). (DOI: 10.1051/0004-6361/201731739)

Molecular dynamical simulations of melting Al nanoparticles using a reaxff reactive force field, JP Liu and MJ Wang and PG Liu, MATERIALS RESEARCH EXPRESS, 5, 065011 (2018). (DOI: 10.1088/2053-1591/aac653)

Continuous-time random-walk approach to supercooled liquids: Self-part of the van Hove function and related quantities, J Helfferich and J Brisch and H Meyer and O Benzerara and F Ziebert and J Farago and J Baschnagel, EUROPEAN PHYSICAL JOURNAL E, 41, 71 (2018). (DOI: 10.1140/epje/i2018-11680-1)

Theoretical Prediction of Thermal Polarization, P Wirnsberger and C Dellago and D Frenkel and A Reinhardt, PHYSICAL REVIEW LETTERS, 120, 226001 (2018). (DOI: 10.1103/PhysRevLett.120.226001)

Simulating the effect of the quadrupole moment on the adsorption of nitrogen in siliceous zeolites, C Hackett and KD Hammond, MICROPOROUS AND MESOPOROUS MATERIALS, 263, 231-235 (2018). (DOI: 10.1016/j.micromeso.2017.12.018)

On the effect of the carbonaceous substrate in the nucleation of Sn nanoparticles for Li-ion anodes: experiments and first principles calculations, S Smrekar and MEZ Michoff and JE Thomas and CA Calderon and LM Farigliano and A Visintin and EPM Leiva and DE Barraco, JOURNAL OF SOLID STATE ELECTROCHEMISTRY, 22, 1721-1733 (2018). (DOI: 10.1007/s10008-017-3859-x)

Effect of Superheated Temperature and Cooling Rate on the Solidification of Undercooled Ti Melt, DD Fan and JF Xu and YN Zhong and ZY Jian, ACTA METALLURGICA SINICA, 54, 844-850 (2018). (DOI: 10.11900/0412.1961.2017.00402)

Multi-scale Modeling Approach to Predict the Nonlinear Behavior of CNT- reinforced Concrete Columns Subjected to Service Loading, M Eftekhari and A Karrech and M Elchalakani and H Basarir, STRUCTURES, 14, 301-312 (2018). (DOI: 10.1016/j.istruc.2018.03.015)

A thread-level parallelization of pairwise additive potential and force calculations suitable for current many-core architectures, Y Andoh and S Suzuki and S Ohshima and T Sakashita and M Ogino and T Katagiri and N Yoshii and S Okazaki, JOURNAL OF SUPERCOMPUTING, 74, 2449-2469 (2018). (DOI: 10.1007/s11227-018-2272-2)

Molecular dynamics analysis of stabilities of the telomeric Watson- Crick duplex and the associated i-motif as a function of pH and temperature, T Panczyk and P Wolski, BIOPHYSICAL CHEMISTRY, 237, 22-30 (2018). (DOI: 10.1016/j.bpc.2018.03.006)

Using molecular dynamics for multislice TEM simulation of thermal diffuse scattering in AlGaN, FF Krause and D Bredemeier and M Schowalter and T Mehrtens and T Grieb and A Rosenauer, ULTRAMICROSCOPY, 189, 124-135 (2018). (DOI: 10.1016/j.ultramic.2018.03.025)

Grain boundary complexions and the strength of nanocrystalline metals: Dislocation emission and propagation, V Turlo and TJ Rupert, ACTA MATERIALIA, 151, 100-111 (2018). (DOI: 10.1016/j.actamat.2018.03.055)

The effects of temperature and strain rate in fcc and bcc metals during extreme deformation rates, M Yaghoobi and GZ Voyiadjis, ACTA MATERIALIA, 151, 1-10 (2018). (DOI: 10.1016/j.actamat.2018.03.029)

Diffusive molecular dynamics simulations of lithiation of silicon nanopillars, JP Mendez and M Ponga and M Ortiz, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 115, 123-141 (2018). (DOI: 10.1016/j.jmps.2018.03.008)

Limit analysis and homogenization of nanoporous materials with a general isotropic plastic matrix, S Brach and K Anoukou and D Kondo and G Vairo, INTERNATIONAL JOURNAL OF PLASTICITY, 105, 24-61 (2018). (DOI: 10.1016/j.ijplas.2017.10.007)

Molecular dynamics simulation of liquid structure for undercooled Zr-Nb alloys assisted with electrostatic levitation experiments, SJ Yang and L Hu and L Wang and B Wei, CHEMICAL PHYSICS LETTERS, 701, 109-114 (2018). (DOI: 10.1016/j.cplett.2018.04.050)

Semi-flexible polymer engendered aggregation/dispersion of fullerene (C-60) nano-particles: An atomistic investigation, S Kumar and SK Pattanayek, CHEMICAL PHYSICS LETTERS, 701, 22-29 (2018). (DOI: 10.1016/j.cplett.2018.04.035)

Loading direction-dependent shear behavior at different temperatures of single-layer chiral graphene sheets, Y Zhao and SH Dong and PS Yu and JH Zhao, ACTA MECHANICA SINICA, 34, 542-548 (2018). (DOI: 10.1007/s10409-017-0736-x)

Macroscopic damping model for structural dynamics with random polycrystalline configurations, YT Yang and JZ Cui and YF Yu and MZ Xiang, ACTA MECHANICA SINICA, 34, 493-506 (2018). (DOI: 10.1007/s10409-017-0733-0)

Transversely isotropic elastic properties of carbon nanotubes containing vacancy defects using MD, SI Kundalwal and V Choyal, ACTA MECHANICA, 229, 2571-2584 (2018). (DOI: 10.1007/s00707-018-2123-5)

Brownian Dynamics Simulations of Rigid Polyelectrolyte Chains Grafting to Spherical Colloid, QH Hao and Z Zheng and G Xia and HG Tan, CHINESE JOURNAL OF POLYMER SCIENCE, 36, 791-798 (2018). (DOI: 10.1007/s10118-018-2042-x)

Atomic Scale Investigation of Structural Properties and Glass Forming Ability of Ti100-xAlx Metallic Glasses, M Tahiri and A Hasnaoui and K Sbiaai, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 49A, 2513-2522 (2018). (DOI: 10.1007/s11661-018-4541-3)

Hardness of silicate glasses: Atomic-scale origin of the mixed modifier effect, YT Yu and MY Wang and NMA Krishnan and MM Smedskjaer and KD Vargheese and JC Mauro and M Balonis and M Bauchy, JOURNAL OF NON- CRYSTALLINE SOLIDS, 489, 16-21 (2018). (DOI: 10.1016/j.jnoncrysol.2018.03.015)

Diversity in thermal conductivity of aqueous Al2O3- and Ag-nanofluids measured by transient hot-wire and laser flash methods, Z Aparna and MM Michael and SK Pabi and S Ghosh, EXPERIMENTAL THERMAL AND FLUID SCIENCE, 94, 231-245 (2018). (DOI: 10.1016/j.expthermflusci.2018.02.005)

Molecular dynamics simulation on the corrosion characteristics of iron in liquid lead, J Liu and CJ Zhao and WQ Lu, ANNALS OF NUCLEAR ENERGY, 116, 31-41 (2018). (DOI: 10.1016/j.anucene.2018.02.025)

Molecular statics simulation of CdTe grain boundary structures and energetics using a bond-order potential, G Stechmann and S Zaefferer and D Raabe, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 045009 (2018). (DOI: 10.1088/1361-651X/aaba87)

New interatomic potential for Mg-Al-Zn alloys with specific application to dilute Mg-based alloys, DE Dickel and MI Baskes and I Aslam and CD Barrett, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 045010 (2018). (DOI: 10.1088/1361-651X/aabaad)

Thermal switch using controlled capillary transition in heterogeneous nanostructures, T Avanessian and G Hwang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 121, 127-136 (2018). (DOI: 10.1016/j.ijheatmasstransfer.2017.12.142)

Transient and steady state heat transport in layered materials from molecular dynamics simulation, CH Liu and WY Chen and Y Tao and JK Yang and YF Chen, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 121, 72-78 (2018). (DOI: 10.1016/j.ijheatmasstransfer.2017.12.094)

Molecular dynamics study on nano-particles reinforced oxide glass, S Urata and R Ando and M Ono and Y Hayashi, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 101, 2266-2276 (2018). (DOI: 10.1111/jace.15378)

A molecular dynamics study of the effects of hydrogen bonds on mechanical properties of Kevlar (R) crystal, SC Chowdhury and JW Gillespie, COMPUTATIONAL MATERIALS SCIENCE, 148, 286-300 (2018). (DOI: 10.1016/j.commatsci.2018.02.055)

On the effect of relative stabilities of FCC-like and HCP-like atoms on structure of FCC silver nanoclusters, M Settem and M Islam and AK Kanjarla, COMPUTATIONAL MATERIALS SCIENCE, 148, 266-271 (2018). (DOI: 10.1016/j.commatsci.2018.02.051)

Evolution of helium bubbles below different tungsten surfaces under neutron irradiation and non-irradiation conditions, G Wei and F Ren and WJ Qin and WY Hu and HQ Deng and CZ Jiang, COMPUTATIONAL MATERIALS SCIENCE, 148, 242-248 (2018). (DOI: 10.1016/j.commatsci.2018.02.050)

Size effect on the plastic deformation of pre-void Ni/Ni3Al interface under uniaxial tension: A molecular dynamics simulation, J Shang and F Yang and C Li and N Wei and X Tan, COMPUTATIONAL MATERIALS SCIENCE, 148, 200-206 (2018). (DOI: 10.1016/j.commatsci.2018.02.046)

Modeling amorphous silicon nitride: A comparative study of empirical potentials, A Dasmahapatra and P Kroll, COMPUTATIONAL MATERIALS SCIENCE, 148, 165-175 (2018). (DOI: 10.1016/j.commatsci.2017.12.008)

Atomistic simulation of shear-coupled motion of 110 symmetric tilt grain boundary in alpha-iron, J Yin and Y Wang and XH Yan and HY Hou and JT Wang, COMPUTATIONAL MATERIALS SCIENCE, 148, 141-148 (2018). (DOI: 10.1016/j.commatsci.2018.02.039)

Identifying interatomic potentials for the accurate modeling of interfacial segregation and structural transitions, Y Hu and JD Schuler and TJ Rupert, COMPUTATIONAL MATERIALS SCIENCE, 148, 10-20 (2018). (DOI: 10.1016/j.commatsci.2018.02.020)

The generation of piezoelectricity and flexoelectricity in graphene by breaking the materials symmetries, B Javvaji and B He and XY Zhuang, NANOTECHNOLOGY, 29, 225702 (2018). (DOI: 10.1088/1361-6528/aab5ad)

Peierls-Nabarro stresses of dislocations in monoclinic cyclotetramethylene tetranitramine (beta-HMX), A Pal and CR Picu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 045005 (2018). (DOI: 10.1088/1361-651X/aab45a)

Mechanical and thermal properties of graphene random nanofoams via Molecular Dynamics simulations, A Pedrielli and S Taioli and G Garberoglio and NM Pugno, CARBON, 132, 766-775 (2018). (DOI: 10.1016/j.carbon.2018.02.081)

Evaluation of wetting transparency and surface energy of pristine and aged graphene through nanoscale friction, P Gong and ZJ Ye and L Yuan and P Egberts, CARBON, 132, 749-759 (2018). (DOI: 10.1016/j.carbon.2018.02.093)

Energy dissipative mechanism of graphene foam materials, C Wang and DX Pan and SH Chen, CARBON, 132, 641-650 (2018). (DOI: 10.1016/j.carbon.2018.02.085)

Anisotropy effects in diamond under nanoindentation, C Huang and XH Peng and B Yang and HG Xiang and S Sun and X Chen and QB Li and DQ Yin and T Fu, CARBON, 132, 606-615 (2018). (DOI: 10.1016/j.carbon.2018.02.066)

Thermal rectification via asymmetric structural defects in graphene, AY Nobakht and YA Gandomi and JQ Wang and MH Bowman and DC Marable and BE Garrison and D Kim and S Shin, CARBON, 132, 565-572 (2018). (DOI: 10.1016/j.carbon.2018.02.087)

Deformation and spallation of shock-loaded graphene: Effects of orientation and grain boundary, WR Jian and XJ Long and MX Tang and Y Cai and XH Yao and SN Luo, CARBON, 132, 520-528 (2018). (DOI: 10.1016/j.carbon.2018.02.070)

Molecular investigation of gas adsorption, separation, and transport on carbon nanoscrolls: A combined grand canonical Monte Carlo and molecular dynamics study, HY Sha and SL Zhang and R Faller, CARBON, 132, 401-410 (2018). (DOI: 10.1016/j.carbon.2018.02.078)

Strength and buckling behavior of defective phosphorene nanotubes under axial compression, P Liu and QX Pei and W Huang and YW Zhang, JOURNAL OF MATERIALS SCIENCE, 53, 8355-8363 (2018). (DOI: 10.1007/s10853-018-2152-4)

Structure and chemistry of liquid Al-Cu alloys: molecular dynamics study versus thermodynamics-based modelling, ME Trybula and PW Szafranski and PA Korzhavyi, JOURNAL OF MATERIALS SCIENCE, 53, 8285-8301 (2018). (DOI: 10.1007/s10853-018-2116-8)

Solute hydrogen effects on plastic deformation mechanisms of alpha-Fe with twist grain boundary, YX Zhu and ZH Li and MS Huang, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 43, 10481-10495 (2018). (DOI: 10.1016/j.ijhydene.2018.04.133)

A Potential for the Simulation of Siliceous Zeolites Fit to the Infrared Spectra of Silica Polymorphs, JS Guo and KD Hammond, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 11345-11354 (2018). (DOI: 10.1021/acs.jpcc.7b12530)

Molecular Simulation of Quaternary Ammonium Solutions at Low Hydration Levels, S Pusara and S Srebnik and DR Dekel, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 11204-11213 (2018). (DOI: 10.1021/acs.jpcc.8b00752)

Transferable Coarse-Grained Models of Liquid-Liquid Equilibrium Using Local Density Potentials Optimized with the Relative Entropy, T Sanyal and MS Shell, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 5678-5693 (2018). (DOI: 10.1021/acs.jpcb.7b12446)

Inverse Design of Self-Assembling Frank-Kasper Phases and Insights Into Emergent Quasicrystals, BA Lindquist and RB Jadrich and WD Pineros and TM Truskett, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 5547-5556 (2018). (DOI: 10.1021/acs.jpcb.7b11841)

Online Optimization of Total Acceptance in Hamiltonian Replica Exchange Simulations, JL MacCallum and MI Muniyat and K Gaalswyk, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 5448-5457 (2018). (DOI: 10.1021/acs.jpcb.7b11778)

Influence of Solvent on the Drug-Loading Process of Amphiphilic Nanogel Star Polymers, AC Carr and VA Piunova and H Maarof and JE Rice and WC Swope, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 5356-5367 (2018). (DOI: 10.1021/acs.jpcb.7b10539)

Phonon transmission at crystalline-amorphous interfaces studied using mode-resolved atomistic Green’s functionsl, LN Yang and B Latour and AJ Minnich, PHYSICAL REVIEW B, 97, 205306 (2018). (DOI: 10.1103/PhysRevB.97.205306)

Influence of surface morphology on adsorption of potassium stearate molecules on diamond-like carbon substrate: A molecular dynamics study, SS Guo and YZ Cao and T Sun and JJ Zhang and L Gu and CW Zhang and ZQ Xu, APPLIED SURFACE SCIENCE, 441, 708-717 (2018). (DOI: 10.1016/j.apsusc.2018.02.039)

Tuning the Ionomer Distribution in the Fuel Cell Catalyst Layer with Scaling the Ionomer Aggregate Size in Dispersion, G Doo and JH Lee and S Yuk and S Choi and DH Lee and DW Lee and HG Kim and SH Kwon and SG Lee and HT Kim, ACS APPLIED MATERIALS & INTERFACES, 10, 17835-17841 (2018). (DOI: 10.1021/acsami.8b01751)

Thermodynamics, kinetics, and mechanics of cesium sorption in cement paste: A multiscale assessment, J Arayro and A Dufresne and TT Zhou and K Ioannidou and JF Ulm and R Pellenq and LK Beland, PHYSICAL REVIEW MATERIALS, 2, 053608 (2018). (DOI: 10.1103/PhysRevMaterials.2.053608)

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Engineering Bulk, Layered, Multicomponent Nanostructures with High Energy Density, GW Huang and XH Li and L Lou and YX Hua and GJ Zhu and M Li and HT Zhang and JW Xiao and B Wen and M Yue and XY Zhang, SMALL, 14, 1800619 (2018). (DOI: 10.1002/smll.201800619)

Amending the Structure of Renewable Carbon from Biorefinery Waste- Streams for Energy Storage Applications, HC Ho and M Goswami and JH Chen and JK Keum and AK Naskar, SCIENTIFIC REPORTS, 8, 8355 (2018). (DOI: 10.1038/s41598-018-25880-0)

Indentation response of nanoporous gold from atomistic simulations, D Farkas and J Stuckner and R Umbel and B Kuhr and MJ Demkowicz, JOURNAL OF MATERIALS RESEARCH, 33, 1382-1390 (2018). (DOI: 10.1557/jmr.2018.72)

Oil-water interfaces with surfactants: A systematic approach to determine coarse-grained model parameters, TV Vu and DV Papavassiliou, JOURNAL OF CHEMICAL PHYSICS, 148, 204704 (2018). (DOI: 10.1063/1.5022798)

Theoretical prediction of crystallization kinetics of a supercooled Lennard-Jones fluid, KGSH Gunawardana and XY Song, JOURNAL OF CHEMICAL PHYSICS, 148, 204506 (2018). (DOI: 10.1063/1.5021944)

Communication: Potentials of mean force study of ionic liquid ion pair aggregation in polar covalent molecule solvents, SRP Bandlamudi and KM Benjamin, JOURNAL OF CHEMICAL PHYSICS, 148, 201101 (2018). (DOI: 10.1063/1.5028144)

Molecular dynamics simulation of microwave heating of liquid monoethanolamine (MEA): An evaluation of existing force fields, ND Afify and MB Sweatman, JOURNAL OF CHEMICAL PHYSICS, 148, 204513 (2018). (DOI: 10.1063/1.5022585)

Molecular dynamic simulation for thermal decomposition of RDX with nano-AlH3 particles, CF Li and Z Mei and FQ Zhao and SY Xu and XH Ju, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 14192-14199 (2018). (DOI: 10.1039/c8cp01621f)

Anomalous diffusion of water molecules at grain boundaries in ice I-h, PAFP Moreira and RGD Veiga and ID Ribeiro and R Freitas and J Helfferich and M de Koning, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 13944-13951 (2018). (DOI: 10.1039/c8cp00933c)

Effects of CNT size on the desalination performance of an outer-wall CNT slit membrane, EYM Ang and TY Ng and JJ Yeo and RM Lin and ZS Liu and KR Geethalakshmi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 13896-13902 (2018). (DOI: 10.1039/c8cp01191e)

The surface nucleation of tension twin via pure-shuffle mechanism: The energy landscape sampling and dynamic simulations, XZ Tang and Q Zu and YF Guo, JOURNAL OF APPLIED PHYSICS, 123, 205112 (2018). (DOI: 10.1063/1.5022880)

A tungsten-rhenium interatomic potential for point defect studies, W Setyawan and N Gao and RJ Kurtz, JOURNAL OF APPLIED PHYSICS, 123, 205102 (2018). (DOI: 10.1063/1.5030113)

Thermal conductivity of silicon using reverse non-equilibrium molecular dynamics, MS El-Genk and K Talaat and BJ Cowen, JOURNAL OF APPLIED PHYSICS, 123, 205104 (2018). (DOI: 10.1063/1.5030871)

Glassy worm-like micelles in solvent and shear mediated shape transitions, K Chakraborty and K Vijayan and AEX Brown and DE Discher and SM Loverde, SOFT MATTER, 14, 4194-4203 (2018). (DOI: 10.1039/c8sm00080h)

Molecular dynamics simulation of charged colloids confined between hard walls: pre-melting and pre-freezing across the BCC-fluid coexistence, M Eshraghi and J Horbach, SOFT MATTER, 14, 4141-4149 (2018). (DOI: 10.1039/c8sm00398j)

A case study of thin film stress evolution at a dissimilar material interface via molecular dynamics simulations: Gold film growth on a nickel substrate, M Al and EB Webb, NANOMATERIALS AND NANOTECHNOLOGY, 8, 1847980418778427 (2018). (DOI: 10.1177/1847980418778427)

Formation of polymer-based nanoparticles and nanocomposites by plasma- assisted deposition methods, JW Abraham and A Hinz and T Strunskus and F Faupel and M Bonitz, EUROPEAN PHYSICAL JOURNAL D, 72, 92 (2018). (DOI: 10.1140/epjd/e2017-80426-9)

Mechanochemical formation of heterogeneous diamond structures during rapid uniaxial compression in graphite, MP Kroonblaw and N Goldman, PHYSICAL REVIEW B, 97, 184106 (2018). (DOI: 10.1103/PhysRevB.97.184106)

Thermophoretically driven water droplets on graphene and boron nitride surfaces, R Rajegowda and SK Kannam and R Hartkamp and SP Sathian, NANOTECHNOLOGY, 29, 215401 (2018). (DOI: 10.1088/1361-6528/aab3a3)

Early Events of the Carburization of Fe Nanoparticles in Ethylene Pyrolysis: Reactive Force Field Molecular Dynamics Simulations, XY Wang and XG Xue and CY Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 10835-10845 (2018). (DOI: 10.1021/acs.jpcc.8b01481)

Buildup of the Solid Electrolyte Interphase on Lithium-Metal Anodes: Reactive Molecular Dynamics Study, S Bertolini and PB Balbuena, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 10783-10791 (2018). (DOI: 10.1021/acs.jpcc.8b03046)

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Molecular dynamics study on the evolution of interfacial dislocation network and mechanical properties of Ni-based single crystal superalloys, NL Li and WP Wu and K Nie, PHYSICS LETTERS A, 382, 1361-1367 (2018). (DOI: 10.1016/j.physleta.2018.03.031)

Graphitization of Glassy Carbon after Compression at Room Temperature, TB Shiell and DG McCulloch and DR McKenzie and MR Field and B Haberl and R Boehler and BA Cook and C de Tomas and I Suarez-Martinez and NA Marks and JE Bradby, PHYSICAL REVIEW LETTERS, 120, 215701 (2018). (DOI: 10.1103/PhysRevLett.120.215701)

Concurrent coupling of realistic and ideal models of liquids and solids in Hamiltonian adaptive resolution simulations, M Heidari and R Cortes- Huerto and K Kremer and R Potestio, EUROPEAN PHYSICAL JOURNAL E, 41, 64 (2018). (DOI: 10.1140/epje/i2018-11675-x)

Reduced thermal conductivity of nanotwinned random layer structures: a promising nanostructuring towards efficient Si and Si/Ge thermoelectric materials, N Samaraweera and KL Chan and K Mithraratne, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 51, 204006 (2018). (DOI: 10.1088/1361-6463/aaba9d)

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Determination of Local Structure of C-13 Selectively Labeled 47-mer Peptides as a Model for Gly-Rich Region of Nephila clavipes Dragline Silk Using a Combination of C-13 Solid-State NMR and MD Simulation, T Asakura and A Nishimura and Y Tasei, MACROMOLECULES, 51, 3608-3619 (2018). (DOI: 10.1021/acsmacromol.8b00536)

Enhanced Ion Adsorption on Mineral Nanoparticles, TA Ho and JA Greathous and AS Lee and LJ Criscenti, LANGMUIR, 34, 5926-5934 (2018). (DOI: 10.1021/acs.langmuir.8b00680)

Particulate Coatings via Evaporation-Induced Self-Assembly of Polydisperse Colloidal Lignin on Solid Interfaces, O Cusola and S Kivisto and S Vierros and P Batys and M Ago and BL Tardy and LG Greca and MB Roncero and M Sammalkorpi and OJ Rojas, LANGMUIR, 34, 5759-5771 (2018). (DOI: 10.1021/acs.langmuir.8b00650)

Molecular dynamics simulations of liquid silica crystallization, HY Niu and PM Piaggi and M Invernizzi and M Parrinello, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 115, 5348-5352 (2018). (DOI: 10.1073/pnas.1803919115)

Atomistic simulations of ion migration in sodium bismuth titanate (NBT) materials: towards superior oxide-ion conductors, HW Zhang and AHH Ramadan and RA De Souza, JOURNAL OF MATERIALS CHEMISTRY A, 6, 9116-9123 (2018). (DOI: 10.1039/c8ta02545b)

New optimization scheme to obtain interaction potentials for oxide glasses, S Sundararaman and LP Huang and S Ispas and W Kob, JOURNAL OF CHEMICAL PHYSICS, 148, 194504 (2018). (DOI: 10.1063/1.5023707)

NMR relaxometric probing of ionic liquid dynamics and diffusion under mesoscopic confinement within bacterial cellulose ionogels, CJ Smith and S Gehrke and O Holloczki and DV Wagle and MP Heitz and GA Baker, JOURNAL OF CHEMICAL PHYSICS, 148, 193845 (2018). (DOI: 10.1063/1.5016337)

Finding the best density functional approximation to describe interaction energies and structures of ionic liquids in molecular dynamics studies, E Perlt and P Ray and A Hansen and F Malberg and S Grimme and B Kirchner, JOURNAL OF CHEMICAL PHYSICS, 148, 193835 (2018). (DOI: 10.1063/1.5013122)

Nanoprobe diffusion in entangled polymer solutions: Linear vs. unconcatenated ring chains, N Nahali and A Rosa, JOURNAL OF CHEMICAL PHYSICS, 148, 194902 (2018). (DOI: 10.1063/1.5022446)

Linear response approach to active Brownian particles in time-varying activity fields, H Merlitz and HD Vuijk and J Brader and A Sharma and JU Sommer, JOURNAL OF CHEMICAL PHYSICS, 148, 194116 (2018). (DOI: 10.1063/1.5025760)

The 1-ethyl-3-methylimidazolium bis(trifluoro-methylsulfonyl)-imide ionic liquid nanodroplets on solid surfaces and in electric field: A molecular dynamics simulation study, DP Dong and JP Vatamanu and XY Wei and D Bedrov, JOURNAL OF CHEMICAL PHYSICS, 148, 193833 (2018). (DOI: 10.1063/1.5016309)

Simulating structure and dynamics in small droplets of 1-ethyl-3-methylimidazolium acetate, M Brehm and D Sebastiani, JOURNAL OF CHEMICAL PHYSICS, 148, 193802 (2018). (DOI: 10.1063/1.5010342)

Ionic liquids at the surface of graphite: Wettability and structure, E Bordes and L Douce and EL Quitevis and AAH Padua and MC Gomes, JOURNAL OF CHEMICAL PHYSICS, 148, 193840 (2018). (DOI: 10.1063/1.5010604)

Anisotropic frictional heating and defect generation in cyclotrimethylene-trinitramine molecular crystals, P Rajak and A Mishra and CY Sheng and S Tiwari and RK Kalia and A Nakano and P Vashishta, APPLIED PHYSICS LETTERS, 112, 211604 (2018). (DOI: 10.1063/1.5025936)

Deuterium uptake and sputtering of simultaneous lithiated, boronized, and oxidized carbon surfaces irradiated by low-energy deuterium, FJ Dominguez-Gutierrez and PS Krstic and JP Allain and F Bedoya and MM Islam and R Lotfi and ACT van Duin, JOURNAL OF APPLIED PHYSICS, 123, 195901 (2018). (DOI: 10.1063/1.5026415)

Self-optimized construction of transition rate matrices from accelerated atomistic simulations with Bayesian uncertainty quantification, TD Swinburne and D Perez, PHYSICAL REVIEW MATERIALS, 2, 053802 (2018). (DOI: 10.1103/PhysRevMaterials.2.053802)

Atomistic modeling of La3+ doping segregation effect on nanocrystalline yttria-stabilized zirconia, SL Zhang and HY Sha and RHR Castro and R Faller, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 13215-13223 (2018). (DOI: 10.1039/c8cp02010h)

Virtually imprinted polymers (VIPs): understanding molecularly templated materials via molecular dynamics simulations, S Zink and FA Moura and PAD Autreto and DS Galvao and B Mizaikoff, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 13145-13152 (2018). (DOI: 10.1039/c7cp08284c)

Mechanically Strong Polymer Sheets from Aligned Ultrahigh Molecular- Weight Polyethylene Nanocomposites, ZL Zhang and S Mogurampelly and S Percec and Y Hu and G Fiorin and ML Klein and SQ Ren, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 2652-2658 (2018). (DOI: 10.1021/acs.jpclett.8b00790)

Interplay between Polarizability and Hydrogen Bond Network of Water: Reparametrizing the Flexible Single-Point-Charge Water Model by the Nonlinear Adaptive Force Matching Approach, IS Huang and MK Tsai, JOURNAL OF PHYSICAL CHEMISTRY A, 122, 4654-4662 (2018). (DOI: 10.1021/acs.jpca.7b12726)

HMGB2 Loss upon Senescence Entry Disrupts Genomic Organization and Induces CTCF Clustering across Cell Types, A Zirkel and M Nikolic and K Sofiadis and JP Mallm and CA Brackley and H Gothe and O Drechsel and C Becker and J Altmuller and N Josipovic and T Georgomanolis and L Brant and J Franzen and M Koker and EG Gusmao and IG Costa and RT Ullrich and W Wagner and V Roukos and P Nurnberg and D Marenduzzo and K Rippe and A Papantonis, MOLECULAR CELL, 70, 730-+ (2018). (DOI: 10.1016/j.molcel.2018.03.030)

Dynamic and thermodynamic crossover scenarios in the Kob-Andersen mixture: Insights from multi-CPU and multi-GPU simulations, D Coslovich and M Ozawa and W Kob, EUROPEAN PHYSICAL JOURNAL E, 41, 62 (2018). (DOI: 10.1140/epje/i2018-11671-2)

Shock engineering the additive manufactured graphene-metal nanocomposite with high density nanotwins and dislocations for ultra- stable mechanical properties, D Lin and M Motlag and M Saei and SY Jin and RM Rahimi and D Bahr and GJ Cheng, ACTA MATERIALIA, 150, 360-372 (2018). (DOI: 10.1016/j.actamat.2018.03.013)

Atomistically-informed thermal glide model for edge dislocations in uranium dioxide, A Soulie and JP Crocombette and A Kraych and F Garrido and G Sattonnay and E Clouet, ACTA MATERIALIA, 150, 248-261 (2018). (DOI: 10.1016/j.actamat.2018.03.024)

Atomic-scale simulation of structure and mechanical properties of Cu1-xAgx vertical bar Ni multilayer systems, A Gola and P Gumbsch and L Pastewka, ACTA MATERIALIA, 150, 236-247 (2018). (DOI: 10.1016/j.actamat.2018.02.046)

Structure and Dynamics of Stimuli-Responsive Nanoparticle Monolayers at Fluid Interfaces, SY Qin and J Kang and X Yong, LANGMUIR, 34, 5581-5591 (2018). (DOI: 10.1021/acs.langmuir.8b00809)

Crystal structure prediction supported by incomplete experimental data, N Tsujimoto and D Adachi and R Akashi and S Todo and S Tsuneyuki, PHYSICAL REVIEW MATERIALS, 2, 053801 (2018). (DOI: 10.1103/PhysRevMaterials.2.053801)

Atomistic modelling of crack-inclusion interaction in graphene, MAN Dewapriya and SA Meguid and RKND Rajapakse, ENGINEERING FRACTURE MECHANICS, 195, 92-103 (2018). (DOI: 10.1016/j.engfracmech.2018.04.003)

Differential retention and release of CO2 and CH4 in kerogen nanopores: Implications for gas extraction and carbon sequestration, TA Ho and YF Wang and YL Xiong and LJ Criscenti, FUEL, 220, 1-7 (2018). (DOI: 10.1016/j.fuel.2018.01.106)

Development and application of a ternary Ti-Al-N interatomic potential for Ti2AlN/TiAl composite, P Liu and XL Han and DL Sun and Q Wang, JOURNAL OF ALLOYS AND COMPOUNDS, 745, 63-74 (2018). (DOI: 10.1016/j.jallcom.2018.02.168)

Shearing single crystal magnesium in the close-packed basal plane at different temperatures, M Han and LL Li and GM Zhao, PHYSICA B-CONDENSED MATTER, 537, 162-166 (2018). (DOI: 10.1016/j.physb.2018.02.027)

Molecular dynamics study of lubricant depletion by pulsed laser heating, YW Seo and A Rosenkranz and FE Talke, APPLIED SURFACE SCIENCE, 440, 73-83 (2018). (DOI: 10.1016/j.apsusc.2017.12.262)

Elucidation of the atomic-scale mechanism of the anisotropic oxidation rate of 4H-SiC between the (0001) Si-face and (000(1)over-bar) C-face by using a new Si-O-C interatomic potential, S Takamoto and T Yamasaki and T Ohno and C Kaneta and A Hatano and S Izumi, JOURNAL OF APPLIED PHYSICS, 123, 185303 (2018). (DOI: 10.1063/1.5028273)

Morphology controlled graphene-alloy nanoparticle hybrids with tunable carbon monoxide conversion to carbon dioxide, MM Devi and N Dolai and S Sreehala and YM Jaques and RSK Mishra and DS Galvao and CS Tiwary and S Sharma and K Biswas, NANOSCALE, 10, 8840-8850 (2018). (DOI: 10.1039/c7nr09688g)

Chemo-mechanical coupling in kerogen gas adsorption/desorption, TA Ho and YF Wang and LJ Criscenti, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 12390-12395 (2018). (DOI: 10.1039/c8cp01068d)

Molecular dynamics simulations of classical sound absorption in a monatomic gas, M Ayub and AC Zander and DM Huang and BS Cazzolato and CQ Howard, JOURNAL OF SOUND AND VIBRATION, 421, 319-333 (2018). (DOI: 10.1016/j.jsv.2018.02.003)

Nature of microscopic heat carriers in nanoporous silicon, A Antidormi and X Cartoixa and L Colombo, PHYSICAL REVIEW MATERIALS, 2, 056001 (2018). (DOI: 10.1103/PhysRevMaterials.2.056001)

Mechanical properties of hollow and water-filled graphyne nanotube and carbon nanotube hybrid structure, GP Lei and YY Zhang and HT Liu and FH Song, NANOTECHNOLOGY, 29, 195702 (2018). (DOI: 10.1088/1361-6528/aab075)

Reactive molecular dynamics simulations of the mechanical properties of various phosphorene allotropes, MQ Le, NANOTECHNOLOGY, 29, 195701 (2018). (DOI: 10.1088/1361-6528/aaaacf)

Evaluating Water Reactivity at Silica Surfaces Using Reactive Potentials, TS Mahadevan and JC Du, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 9875-9885 (2018). (DOI: 10.1021/acs.jpcc.7b12653)

Grand Canonical Investigation of the Quasi Liquid Layer of Ice: Is It Liquid?, I Pickering and M Paleico and YAP Sirkin and DA Scherlis and MH Factorovich, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 4880-4890 (2018). (DOI: 10.1021/acs.jpcb.8b00784)

Thermophoretic torque in colloidal particles with mass asymmetry, J Olarte-Plata and JM Rubi and F Bresme, PHYSICAL REVIEW E, 97, 052607 (2018). (DOI: 10.1103/PhysRevE.97.052607)

Two orders of magnitude reduction in silicon membrane thermal conductivity by resonance hybridizations, H Honarvar and MI Hussein, PHYSICAL REVIEW B, 97, 195413 (2018). (DOI: 10.1103/PhysRevB.97.195413)

Tuning the Slide-Roll Motion Mode of Carbon Nanotubes via Hydroxyl Groups, R Li and SW Wang and Q Peng, NANOSCALE RESEARCH LETTERS, 13, 138 (2018). (DOI: 10.1186/s11671-018-2554-x)

Characterizing the structure and properties of dry and wet polyethylene glycol using multi-scale simulationst, G Kacar, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 12303-12311 (2018). (DOI: 10.1039/c8cp01802b)

A novel nonlinear nano-scale wear law for metallic brake pads, SP Patil and SH Chilakamarri and B Markert, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 12027-12036 (2018). (DOI: 10.1039/c8cp01061g)

Electro-wetting of a nanoscale water droplet on a polar solid surface in electric field, FH Song and L Ma and J Fan and QC Chen and GP Lei and BQ Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 11987-11993 (2018). (DOI: 10.1039/c8cp00956b)

Grain boundary phases in bcc metals, T Frolov and W Setyawan and RJ Kurtz and J Marian and AR Oganov and RE Rudd and Q Zhu, NANOSCALE, 10, 8253-8268 (2018). (DOI: 10.1039/c8nr00564h)

Compressive properties of hollow BN nanoparticles: theoretical modeling and testing using a high-resolution transmission electron microscope, KL Firestein and DG Kvashnin and AM Kovalskii and ZI Popov and PB Sorokin and DV Golberg and DV Shtansky, NANOSCALE, 10, 8099-8105 (2018). (DOI: 10.1039/c8nr00857d)

Hollow microgels squeezed in overcrowded environments, A Scotti and M Brugnoni and AA Rudov and JE Houston and II Potemkin and W Richtering, JOURNAL OF CHEMICAL PHYSICS, 148, 174903 (2018). (DOI: 10.1063/1.5026100)

Atomistic simulations to characterize the influence of applied strain and PKA energy on radiation damage evolution in pure aluminum, QUA Sahi and YS Kim, EUROPEAN PHYSICAL JOURNAL B, 91, 80 (2018). (DOI: 10.1140/epjb/e2018-90061-5)

Altering thermal transport by strained-layer epitaxy, T Majdi and S Pal and A Hafreager and S Murad and RP Sahu and IK Puri, APPLIED PHYSICS LETTERS, 112, 194101 (2018). (DOI: 10.1063/1.5022097)

Melting and solidification behavior of Cu/Al and Ti/Al bimetallic core/shell nanoparticles during additive manufacturing by molecular dynamics simulation, F Rahmani and J Jeon and S Jiang and S Nouranian, JOURNAL OF NANOPARTICLE RESEARCH, 20, 133 (2018). (DOI: 10.1007/s11051-018-4237-z)

Modeling the free-radical polymerization of hexanediol diacrylate (HDDA): a molecular dynamics and graph theory approach, A Torres-Knoop and I Kryven and V Schamboeck and PD Iedema, SOFT MATTER, 14, 3404-3414 (2018). (DOI: 10.1039/c8sm00451j)

Gravitational collapse of colloidal gels: non-equilibrium phase separation driven by osmotic pressure, P Padmanabhan and R Zia, SOFT MATTER, 14, 3265-3287 (2018). (DOI: 10.1039/c8sm00002f)

Formation of Ag nanoparticles under electron beam irradiation: Atomistic origins from first-principles calculations, J Andres and AF Gouveia and L Gracia and E Longo and G Faccin and EZ da Silva and DH Pereira and MA San-Miguel, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 118, e25551 (2018). (DOI: 10.1002/qua.25551)

Study of medium range reordering by plastic deformation in Cu46Zr46Al8, JE Velasco and A Concustell and E Pineda and D Crespo, JOURNAL OF ALLOYS AND COMPOUNDS, 744, 34-40 (2018). (DOI: 10.1016/j.jallcom.2018.01.370)

Development of non-bonded interaction parameters between graphene and water using particle swarm optimization, KK Bejagam and S Singh and SA Deshmukh, JOURNAL OF COMPUTATIONAL CHEMISTRY, 39, 721-734 (2018). (DOI: 10.1002/jcc.25141)

Verification of experimental dynamic strength methods with atomistic ramp-release simulations, AP Moore and JL Brown and H Lim and JMD Lane, PHYSICAL REVIEW MATERIALS, 2, 053601 (2018). (DOI: 10.1103/PhysRevMaterials.2.053601)

Nucleation of ripplocations through atomistic modeling of surface nanoindentation in graphite, D Freiberg and MW Barsoum and GJ Tucker, PHYSICAL REVIEW MATERIALS, 2, 053602 (2018). (DOI: 10.1103/PhysRevMaterials.2.053602)

Langevin Dynamics with Spatial Correlations as a Model for Electron- Phonon Coupling, A Tamm and M Caro and A Caro and G Samolyuk and M Klintenberg and AA Correa, PHYSICAL REVIEW LETTERS, 120, 185501 (2018). (DOI: 10.1103/PhysRevLett.120.185501)

Boundaries Control Collective Dynamics of Inertial Self-Propelled Robots, A Deblais and T Barois and T Guerin and PH Delville and R Vaudaine and JS Lintuvuori and JF Boudet and JC Baret and H Kellay, PHYSICAL REVIEW LETTERS, 120, 188002 (2018). (DOI: 10.1103/PhysRevLett.120.188002)

Asperity-Level Origins of Transition from Mild to Severe Wear, R Aghababaei and T Brink and JF Molinari, PHYSICAL REVIEW LETTERS, 120, 186105 (2018). (DOI: 10.1103/PhysRevLett.120.186105)

Thermal transport characterization of stanene/silicene heterobilayer and stanene bilayer nanostructures, M Noshin and AI Khan and S Subrina, NANOTECHNOLOGY, 29, 185706 (2018). (DOI: 10.1088/1361-6528/aaaf17)

A predictive model of interfacial interactions between functionalised carbon fibre surfaces cross-linked with epoxy resin, B Demir and KM Beggs and BL Fox and L Servinis and LC Henderson and TR Walsh, COMPOSITES SCIENCE AND TECHNOLOGY, 159, 127-134 (2018). (DOI: 10.1016/j.compscitech.2018.02.029)

Hybrid 2D nanostructures for mechanical reinforcement and thermal conductivity enhancement in polymer composites, H Ribeiro and JPC Trigueiro and PS Owuor and LD Machado and CF Woellner and JJ Pedrotti and YM Jaques and S Kosolwattana and A Chipara and WM Silva and CJR Silva and DS Galvdo and N Chopra and IN Odeh and CS Tiwary and GG Silva and PM Ajayan, COMPOSITES SCIENCE AND TECHNOLOGY, 159, 103-110 (2018). (DOI: 10.1016/j.compscitech.2018.01.032)

Molecular and Continuum Transport Perspectives on Electroosmotic Slip Flows, AT Celebi and A Beskok, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 9699-9709 (2018). (DOI: 10.1021/acs.jpcc.8b02519)

Ion Valence and Concentration Effects on the Interaction between Polystyrene Sulfonate-Modified Carbon Nanotubes in Water, P Rama and AR Bhattacharyya and R Bandyopadhyaya and AS Panwar, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 9619-9631 (2018). (DOI: 10.1021/acs.jpcc.7b10467)

Molecular Dynamics Study of the Role of Water in the Carbon Dioxide Intercalation in Chloride Ions Bearing Hydrotalcite, ZN Khorshidi and M Khalkhali and H Zhang and P Choi, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 9507-9514 (2018). (DOI: 10.1021/acs.jpcc.8b01691)

Surface Energy-Mediated Multistep Pathways for Heterogeneous Ice Nucleation, C Li and X Gao and ZG Li, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 9474-9479 (2018). (DOI: 10.1021/acs.jpcc.8b01358)

Why Is Gyroid More Difficult to Nucleate from Disordered Liquids than Lamellar and Hexagonal Mesophases?, A Kumar and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 4758-4770 (2018). (DOI: 10.1021/acs.jpcb.8b02381)

Nanoscale origins of creep in calcium silicate hydrates, A Morshedifard and S Masoumi and MJA Qomi, NATURE COMMUNICATIONS, 9, 1785 (2018). (DOI: 10.1038/s41467-018-04174-z)

Dislocation nucleation from symmetric tilt grain boundaries in body- centered cubic vanadium, SZ Xu and YQ Su, PHYSICS LETTERS A, 382, 1185-1189 (2018). (DOI: 10.1016/j.physleta.2018.03.002)

Enhanced Electrochemical and Thermal Transport Properties of Graphene/MoS2 Heterostructures for Energy Storage: Insights from Multiscale Modeling, F Gong and ZW Ding and Y Fang and CJ Tong and DW Xia and YY Lv and B Wang and DV Papavassiliou and JX Liao and MQ Wu, ACS APPLIED MATERIALS & INTERFACES, 10, 14614-14621 (2018). (DOI: 10.1021/acsami.7b19582)

Atomic-level characterization and cilostazol affinity of poly(lactic acid) nanoparticles conjugated with differentially charged hydrophilic molecules, MF Matus and M Luduena and C Vilos and I Palomo and MM Mariscal, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 9, 1328-1338 (2018). (DOI: 10.3762/bjnano.9.126)

Molecular Dynamics Study of the Formation of Solid Al-C Nanocomposites, AE Galashev and OR Rakhmanova and LA Elshina, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B, 12, 403-411 (2018). (DOI: 10.1134/S1990793118030247)

Controlling DNA translocation speed through graphene nanopores via plasmonic fields, B Fotouhi and V Ahmadi and M Abasifard, SCIENTIA IRANICA, 25, 1849-1856 (2018). (DOI: 10.24200/sci.2018.20419)

Investigation into thermally activated migration of fullerene-based nanocars, A Nemati and A Meghdari and HN Pishkenari and S Sohrabpour, SCIENTIA IRANICA, 25, 1835-1848 (2018). (DOI: 10.24200/sci.2018.20321)

Formation of Dislocations and Twins As a Result of Uniaxial Compression of Magnesium Single Crystals: Molecular Dynamics Simulation, AM Vlasova and AY Nikonov, CRYSTALLOGRAPHY REPORTS, 63, 331-338 (2018). (DOI: 10.1134/S1063774518030318)

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Statistical Properties of a Polymer Chain in the Environment with Low Concentration of Nanoparticles, DA Tsehay and MB Luo, ACTA PHYSICA POLONICA A, 133, 1274-1280 (2018). (DOI: 10.12693/APhysPolA.133.1274)

Hydroxyl-functionalized amphiphilic triblock copolyesters made of tartaric and lactic acids: Synthesis and nanoparticle formation, E Zakharova and AM de Ilarduya and S Leon and S Munoz-Guerra, REACTIVE & FUNCTIONAL POLYMERS, 126, 52-62 (2018). (DOI: 10.1016/j.reactfunctpolym.2018.03.007)

Transport Properties of Fe2SiO4 Melt at High Pressure From Classical Molecular Dynamics: Implications for the Lifetime of the Magma Ocean, YC Sun and HQ Zhou and K Yin and MQ Zhao and SJ Xu and XC Lu, JOURNAL OF GEOPHYSICAL RESEARCH-SOLID EARTH, 123, 3667-3679 (2018). (DOI: 10.1029/2018JB015452)

Strengthening versus Softening of Nanotwinned Copper Depending on Prestress and Twin Spacing, J Han and JP Sun and Y Han and H Zhu and L Fang, METALS, 8, 344 (2018). (DOI: 10.3390/met8050344)

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Wetting Behaviors of a Nano-Droplet on a Rough Solid Substrate under Perpendicular Electric Field, FH Song and L Ma and J Fan and QC Chen and LH Zhang and BQ Li, NANOMATERIALS, 8, 340 (2018). (DOI: 10.3390/nano8050340)

Classical Polarizable Force Field to Study Hydrated Hectorite: Optimization on DFT Calculations and Validation against XRD Data, R Hande and V Ramothe and S Tesson and B Dazas and E Ferrage and B Lanson and M Salanne and B Rotenberg and V Marry, MINERALS, 8, 205 (2018). (DOI: 10.3390/min8050205)

Atomic Scale Simulation on the Anti-Pressure and Friction Reduction Mechanisms of MoS2 Monolayer, Y Liu and YH Liu and TB Ma and JB Luo, MATERIALS, 11, 683 (2018). (DOI: 10.3390/ma11050683)

Transitions and Geometric Evolution of Cu-309 Nanocluster during Slow Cooling Process, PF Ji and Y Zhao and ML Wan and JN He and ML Tian and YL Song and Y Li, CRYSTALS, 8, 231 (2018). (DOI: 10.3390/cryst8050231)

Contact angle hysteresis and motion behaviors of a water nano-droplet on suspended graphene under temperature gradient, M Foroutan and SM Fatemi and F Esmaeilian and VF Naeini and M Baniassadi, PHYSICS OF FLUIDS, 30, 052101 (2018). (DOI: 10.1063/1.5021547)

Introduction to the special issue on advanced molecular simulations: Methods and applications, S Sarupria, JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 17, 1802001 (2018). (DOI: 10.1142/S0219633618020017)

Hybrid Monte Carlo with LAMMPS, JX Guo and A Haji-Akbari and JC Palmer, JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 17, 1840002 (2018). (DOI: 10.1142/S0219633618400023)

Copper Template Design for the Synthesis of Bimetallic Copper-Rhodium Nanoshells through Galvanic Replacement, AS Preston and RA Hughes and TB Demille and S Neretina, PARTICLE & PARTICLE SYSTEMS CHARACTERIZATION, 35, 1700420 (2018). (DOI: 10.1002/ppsc.201700420)

Dissipative Particle Dynamics Study of SWCNT Reinforced Natural Rubber Composite System: An Important Role of Self-Avoiding Model on Mechanical Properties, R Ketkaew and Y Tantirungrotechai, MACROMOLECULAR THEORY AND SIMULATIONS, 27, 1700093 (2018). (DOI: 10.1002/mats.201700093)

Molecular Dynamic Study of Boiling Heat Transfer Over Structured Surfaces, S Mukherjee and S Datta and AK Das, JOURNAL OF HEAT TRANSFER- TRANSACTIONS OF THE ASME, 140, 054503 (2018). (DOI: 10.1115/1.4038480)

Evaporation of a Liquid Droplet in the Presence of a Nanoparticle, VA Kumar and SP Sathian, JOURNAL OF HEAT TRANSFER-TRANSACTIONS OF THE ASME, 140, 054501 (2018). (DOI: 10.1115/1.4038477)

Deterministic Phonon Transport Predictions of Thermal Conductivity in Uranium Dioxide With Xenon Impurities, JR Harter and LD Oliveira and A Truszkowska and TS Palmer and PA Greaney, JOURNAL OF HEAT TRANSFER- TRANSACTIONS OF THE ASME, 140, 051301 (2018). (DOI: 10.1115/1.4038554)

Superplastic Creep of Metal Nanowires from Rate-Dependent Plasticity Transition, WW Tao and PH Cao and HS Park, ACS NANO, 12, 4984-4992 (2018). (DOI: 10.1021/acsnano.8b02199)

Size- and temperature-dependent Young’s modulus and size-dependent thermal expansion coefficient of nanowires, HL Sun and LY Chen and S Sun and TY Zhang, SCIENCE CHINA-TECHNOLOGICAL SCIENCES, 61, 687-698 (2018). (DOI: 10.1007/s11431-018-9227-8)

Comparison of Linear and Branched Molecular Structures of Two Fluorocarbon Organosilane Surfactants for the Alteration of Sandstone Wettability, I Moncayo-Riascos and BA Hoyos, ENERGY & FUELS, 32, 5701-5710 (2018). (DOI: 10.1021/acs.energyfuels.7b02870)

Effect of kinetic energy and impact angle on carbon ejection from a free-standing graphene bombarded by kilo-electron-volt C-60, M Golunski and Z Postawa, JOURNAL OF VACUUM SCIENCE & TECHNOLOGY B, 36, 03F112 (2018). (DOI: 10.1116/1.5019732)

Finite-Size Effects of Binary Mutual Diffusion Coefficients from Molecular Dynamics, SH Jamali and L Wolff and TM Becker and A Bardow and TJH Vlugt and OA Moultos, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 2667-2677 (2018). (DOI: 10.1021/acs.jctc.8b00170)

ReaxFF Molecular Dynamics Simulation for the Graphitization of Amorphous Carbon: A Parametric Study, KJ Li and H Zhang and GY Li and JL Zhang and M Bouhadja and ZJ Liu and AA Skelton and M Barati, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 2322-2331 (2018). (DOI: 10.1021/acs.jctc.7b01296)

Molecular Dynamics Characterization of Temperature and Pressure Effects on the Water-Methane Interface, S Mirzaeifard and P Servio and AD Rey, COLLOID AND INTERFACE SCIENCE COMMUNICATIONS, 24, 75-81 (2018). (DOI: 10.1016/j.colcom.2018.04.004)

The stability of hollow nanoparticles and the simulation temperature ramp, PN Reyes and FJ Valencia and H Vega and C Ruestes and J Rogan and JA Valdivia and M Kiwi, INORGANIC CHEMISTRY FRONTIERS, 5, 1139-1144 (2018). (DOI: 10.1039/c7qi00822h)

Atomistic molecular dynamics simulation study on thermomechanical properties of poly(1,3,5-trimethyl-1,3,5-trivinyl cyclotrisiloxane) dielectric insulator for soft electronics, S Yang and S Yoon and S Kwon, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 32, 2183-2189 (2018). (DOI: 10.1007/s12206-018-0427-y)

Alteration of pi-Electron Distribution To Induce Deagglomeration in Oxidized Polar Aromatics and Asphaltenes in an Aged Asphalt Binder, F Pahlavan and AM Hung and M Zadshir and S Hosseinnezhad and EH Fini, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 6, 6554-6569 (2018). (DOI: 10.1021/acssuschemeng.8b00364)

A new contact model for the discrete element method simulation of TiO2 nanoparticle films undermechanical load, J Laube and V Baric and S Salameh and L Madler and LC Ciacchi, GRANULAR MATTER, 20, 28 (2018). (DOI: 10.1007/s10035-018-0799-9)

Competitive adsorption and diffusion of CH4/CO2 binary mixture within shale organic nanochannels, B Liu and C Qi and TY Mai and J Zhang and KY Zhan and ZL Zhang and JY He, JOURNAL OF NATURAL GAS SCIENCE AND ENGINEERING, 53, 329-336 (2018). (DOI: 10.1016/j.jngse.2018.02.034)

Extension of coarse-grained UNRES force field to treat carbon nanotubes, AK Sieradzan and MA Mozolewska, JOURNAL OF MOLECULAR MODELING, 24, 121 (2018). (DOI: 10.1007/s00894-018-3656-1)

Deep learning massively accelerates super-resolution localization microscopy, W Ouyang and A Aristov and M Lelek and X Hao and C Zimmer, NATURE BIOTECHNOLOGY, 36, 460-+ (2018). (DOI: 10.1038/nbt.4106)

Polymer physics predicts the effects of structural variants on chromatin architecture, S Bianco and DG Lupianez and AM Chiariello and C Annunziatella and K Kraft and R Schopflin and L Wittler and G Andrey and M Vingron and A Pombo and S Mundlos and M Nicodemi, NATURE GENETICS, 50, 662-+ (2018). (DOI: 10.1038/s41588-018-0098-8)

Simulations of X-ray diffraction of shock-compressed single-crystal tantalum with synchrotron undulator sources, MX Tang and YY Zhang and JC E and SN Luo, JOURNAL OF SYNCHROTRON RADIATION, 25, 748-756 (2018). (DOI: 10.1107/S160057751800499X)

Disconnections, dislocations and generalized disclinations in grain boundary ledges, XY Sun and C Fressengeas and V Taupin and P Cordier and N Combe, INTERNATIONAL JOURNAL OF PLASTICITY, 104, 134-146 (2018). (DOI: 10.1016/j.ijplas.2018.02.003)

alpha-Lipoic acid stabilized DTX/IR780 micelles for photoacoustic/fluorescence imaging guided photothermal therapy/chemotherapy of breast cancer, WT Li and JR Peng and Q Yang and LJ Chen and L Zhang and XX Chen and ZY Qian, BIOMATERIALS SCIENCE, 6, 1201-1216 (2018). (DOI: 10.1039/c8bm00096d)

Orientation and strain rate dependent tensile behavior of single crystal titanium nanowires by molecular dynamics simulations, L Chang and CY Zhou and HX Liu and J Li and XH He, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 34, 864-877 (2018). (DOI: 10.1016/j.jmst.2017.03.011)

Atomic-scale mutual integrals for mixed-mode fracture: Abnormal fracture toughness of grain boundaries in graphene, NT Mai and ST Choi, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 138, 205-216 (2018). (DOI: 10.1016/j.ijsolstr.2018.01.013)

High-temperature annealing of graphite: A molecular dynamics study, A Petersen and V Gillette, JOURNAL OF NUCLEAR MATERIALS, 503, 157-163 (2018). (DOI: 10.1016/j.jnucmat.2018.03.011)

The different distribution of enzymatic collagen cross-links found in adult and children bone result in different mechanical behavior of collagen, B Depalle and AG Duarte and IAK Fiedler and L Pujo-Menjouet and MJ Buehler and JP Berteau, BONE, 110, 107-114 (2018). (DOI: 10.1016/j.bone.2018.01.024)

Crystallization of supercooled liquid and amorphous silicene, NT Long and HA Huy and TQ Tuan and OK Le and VV Hoang and NH Giang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 487, 87-95 (2018). (DOI: 10.1016/j.jnoncrysol.2018.02.024)

Energy dissipation in soil samples during drained triaxial shearing, KJ Hanley and X Huang and C O’Sullivan, GEOTECHNIQUE, 68, 421-433 (2018). (DOI: 10.1680/jgeot.16.P.317)

Synergistic wear-corrosion analysis and modelling of nanocomposite coatings, MH Nazir and ZA Khan and A Saeed and A Siddaiah and PL Menezes, TRIBOLOGY INTERNATIONAL, 121, 30-44 (2018). (DOI: 10.1016/j.triboint.2018.01.027)

Salt concentration dependence of the mechanical properties of LiPF6/poly(propylene glycol) acrylate electrolyte at a graphitic carbon interface: A reactive molecular dynamics study, O Verners and AV Lyulin and A Simone, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 56, 718-730 (2018). (DOI: 10.1002/polb.24584)

Molecular dynamics simulation of sodium aluminosilicate glass structures and glass surface-water reactions using the reactive force field (ReaxFF), R Dongol and L Wang and AN Cormack and SK Sundaram, APPLIED SURFACE SCIENCE, 439, 1103-1110 (2018). (DOI: 10.1016/j.apsusc.2017.12.180)

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Nanopores creation in boron and nitrogen doped polycrystalline graphene: A molecular dynamics study, M Izadifar and R Abadi and AHN Shirazi and N Alajlan and T Rabczuk, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 99, 24-36 (2018). (DOI: 10.1016/j.physe.2017.12.036)

Large-scale atomistic simulations of CNT-reinforced thermoplastic polymers, AR Alian and SA Meguid, COMPOSITE STRUCTURES, 191, 221-230 (2018). (DOI: 10.1016/j.compstruct.2018.02.056)

Accurate non-asymptotic thermodynamic properties of near-critical N-2 and O-2 computed from molecular dynamics simulations, J Nichele and CRA Abreu and LSD Alves and I Borges, JOURNAL OF SUPERCRITICAL FLUIDS, 135, 225-233 (2018). (DOI: 10.1016/j.supflu.2018.01.011)

Mechanical responses of pristine and defective C3N nanosheets studied by molecular dynamics simulations, AHN Shirazi and R Abadi and M Izadifar and N Alajlan and T Rabczuk, COMPUTATIONAL MATERIALS SCIENCE, 147, 316-321 (2018). (DOI: 10.1016/j.commatsci.2018.01.058)

Configurational thermodynamics of C in body-centered cubic/tetragonal Fe: A combined computational study, JY Yan and AV Ruban, COMPUTATIONAL MATERIALS SCIENCE, 147, 293-303 (2018). (DOI: 10.1016/j.commatsci.2018.02.024)

Discovering mechanisms relevant for radiation damage evolution, BP Uberuaga and E Martinez and D Perez and AF Voter, COMPUTATIONAL MATERIALS SCIENCE, 147, 282-292 (2018). (DOI: 10.1016/j.commatsci.2018.01.052)

Atomistic simulation of tension-compression asymmetry and its mechanism in titanium single-crystal nanopillars oriented along the 1 1 (2)over- bar 0 direction, JQ Ren and QY Sun and L Xiao and J Sun, COMPUTATIONAL MATERIALS SCIENCE, 147, 272-281 (2018). (DOI: 10.1016/j.commatsci.2018.02.029)

The shock response of crystalline Ni with H-free and H-segregated < 1 1 0 > symmetric tilt GBs, YX Zhu and ZH Li and MS Huang and QL Xiong, COMPUTATIONAL MATERIALS SCIENCE, 147, 258-271 (2018). (DOI: 10.1016/j.commatsci.2018.02.030)

Effect of atomic order/disorder on vacancy clustering in concentrated NiFe alloys, D Chakraborty and A Harms and MW Ullah and WJ Weber and DS Aidhy, COMPUTATIONAL MATERIALS SCIENCE, 147, 194-203 (2018). (DOI: 10.1016/j.commatsci.2018.02.011)

Mechanical properties of Au foams under nanoindentation, CJ Ruestes and D Schwen and EN Millan and E Aparicio and EM Bringa, COMPUTATIONAL MATERIALS SCIENCE, 147, 154-167 (2018). (DOI: 10.1016/j.commatsci.2018.02.019)

Modelling radiation effects in solids with two-temperature molecular dynamics, R Darkins and DM Duffy, COMPUTATIONAL MATERIALS SCIENCE, 147, 145-153 (2018). (DOI: 10.1016/j.commatsci.2018.02.006)

Shear response of grain boundary bicrystals with a stacking fault tetrahedron, LP Wu and WS Yu and SL Hu and SP Shen, COMPUTATIONAL MATERIALS SCIENCE, 147, 137-144 (2018). (DOI: 10.1016/j.commatsci.2018.02.010)

Local lattice instability analysis on mode I crack tip in beta-SiC: Characteristics in binary covalent crystal, K Yashiro, COMPUTATIONAL MATERIALS SCIENCE, 147, 72-80 (2018). (DOI: 10.1016/j.commatsci.2018.01.047)

Nanoindentation study of mechanical behavior and response of a single layer pristine silicene sheet using molecular dynamics simulations, J Sarkar and DK Das, COMPUTATIONAL MATERIALS SCIENCE, 147, 64-71 (2018). (DOI: 10.1016/j.commatsci.2018.01.060)

Deformation mechanisms and slip-twin interactions in nanotwinned body- centered cubic iron by molecular dynamics simulations, X Zhao and C Lu and AK Tieu and LH Zhan and LQ Pei and MH Huang, COMPUTATIONAL MATERIALS SCIENCE, 147, 34-48 (2018). (DOI: 10.1016/j.commatsci.2018.01.054)

Connecting interatomic potential characteristics with deformation response in FCC materials, L Smith and D Farkas, COMPUTATIONAL MATERIALS SCIENCE, 147, 18-27 (2018). (DOI: 10.1016/j.commatsci.2018.01.055)

Effects of cell irregularity on the thermal conductivity of carbon honeycombs, J Zhang, CARBON, 131, 127-136 (2018). (DOI: 10.1016/j.carbon.2018.01.097)

Si doping enhances the thermal stability of diamond-like carbon through reductions in carbon-carbon bond length disorder, J Hilbert and F Mangolini and JB McClimon and JR Lukes and RW Carpick, CARBON, 131, 72-78 (2018). (DOI: 10.1016/j.carbon.2018.01.081)

Nano-architected metamaterials: Carbon nanotube-based nanotrusses, CY Zhang and A Akbarzadeh and W Kang and JX Wang and A Mirabolghasemi, CARBON, 131, 38-46 (2018). (DOI: 10.1016/j.carbon.2018.01.082)

The effective stiffness of an embedded graphene in a polymeric matrix, SM Rahimian-Koloor and H Moshrefzadeh-Sani and SM Hashemianzadeh and MM Shokrieh, CURRENT APPLIED PHYSICS, 18, 559-566 (2018). (DOI: 10.1016/j.cap.2018.02.007)

On hardening silver nanocubes by high-velocity impacts: a fully atomistic molecular dynamics investigation, EF Oliveira and PAD Autreto and DS Galvo, JOURNAL OF MATERIALS SCIENCE, 53, 7486-7492 (2018). (DOI: 10.1007/s10853-018-2104-z)

Planar impacts on nanocrystalline SiC: a comparison of different potentials, WH Li and XH Yao and XQ Zhang, JOURNAL OF MATERIALS SCIENCE, 53, 6637-6651 (2018). (DOI: 10.1007/s10853-018-1985-1)

Scale Effects on the Ballistic Penetration of Graphene Sheets, RA Bizao and LD Machado and JM de Sousa and NM Pugno and DS Galvao, SCIENTIFIC REPORTS, 8, 6750 (2018). (DOI: 10.1038/s41598-018-25050-2)

Insight on the mechanism of sulfate attacking on the cement paste with granulated blast furnace slag: An experimental and molecular dynamics study, QJ Ding and J Yang and DS Hou and GZ Zhang, CONSTRUCTION AND BUILDING MATERIALS, 169, 601-611 (2018). (DOI: 10.1016/j.conbuildmat.2018.02.148)

Study on the structural transition of CoNi nanoclusters using molecular dynamics simulations, JH Xia and XM Gao, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 32, 1850133 (2018). (DOI: 10.1142/S0217979218501333)

Forces, energetics, and dynamics of conjugated-carbon ring tethers adhered to CNTs: a computational investigation, N Filla and R Ramasamy and XQ Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 11327-11335 (2018). (DOI: 10.1039/c8cp00598b)

Thermal conductivity of ice polymorphs: a computational study, I Iriarte-Carretero and MA Gonzalez and F Bresme, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 11028-11036 (2018). (DOI: 10.1039/c8cp01272e)

Characterizing single isolated radiation-damage events from molecular dynamics via virtual diffraction methods, JA Stewart and G Brookman and P Price and M Franco and W Ji and K Hattar and R Dingreville, JOURNAL OF APPLIED PHYSICS, 123, 165902 (2018). (DOI: 10.1063/1.5022471)

Towards optimised drug delivery: structure and composition of testosterone enanthate in sodium dodecyl sulfate monolayers, Y Saaka and DT Allen and Y Luangwitchajaroen and YA Shao and RA Campbell and CD Lorenz and MJ Lawrence, SOFT MATTER, 14, 3135-3150 (2018). (DOI: 10.1039/c7sm01893b)

Self-assembly of hairy disks in two dimensions – insights from molecular simulations, M Borowko and W Rzysko and S Sokolowski and T Staszewski, SOFT MATTER, 14, 3115-3126 (2018). (DOI: 10.1039/c8sm00213d)

Stable micelles based on a mixture of coiled-coils: the role of different oligomeric states, D Ma and S Keten, NANOSCALE, 10, 7589-7596 (2018). (DOI: 10.1039/c7nr09695j)

Condensation and dissociation rates for gas phase metal clusters from molecular dynamics trajectory calculations, H Yang and E Goudeli and CJ Hogan, JOURNAL OF CHEMICAL PHYSICS, 148, 164304 (2018). (DOI: 10.1063/1.5026689)

Role of internal motions and molecular geometry on the NMR relaxation of hydrocarbons, PM Singer and D Asthagiri and Z Chen and AV Parambathu and GJ Hirasaki and WG Chapman, JOURNAL OF CHEMICAL PHYSICS, 148, 164507 (2018). (DOI: 10.1063/1.5023240)

Thermodynamic and transport properties of nitrogen fluid: Molecular theory and computer simulations, AE Nasrabad and R Laghaei, CHEMICAL PHYSICS, 506, 36-44 (2018). (DOI: 10.1016/j.chemphys.2018.03.026)

Extremely Low Thermal Conductivity of Polycrystalline Silicene, YF Gao and YG Zhou and XL Zhang and M Hu, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 9220-9228 (2018). (DOI: 10.1021/acs.jpcc.8b01466)

Responses of Core-Shell Al/Al2O3 Nanoparticles to Heating: ReaxFF Molecular Dynamics Simulations, HD Zeng and XL Cheng and CY Zhang and ZP Lu, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 9191-9197 (2018). (DOI: 10.1021/acs.jpcc.8b01088)

Lowest-Energy Crystalline Polymorphs of P3HT, A Zhugayevych and O Mazaleva and A Naumov and S Tretiak, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 9141-9151 (2018). (DOI: 10.1021/acs.jpcc.7b11271)

Effects of Water on Mica-Ionic Liquid Interfaces, F Zhang and C Fang and R Qiao, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 9035-9045 (2018). (DOI: 10.1021/acs.jpcc.8b01405)

Characterizing the Hydrophobicity of Surfaces Using the Dynamics of Interfacial Water Molecules, S Bekele and M Tsige, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 9015-9020 (2018). (DOI: 10.1021/acs.jpcc.8b01353)

Molecular and Kinetic Models for High-Rate Thermal Degradation of Polyethylene, JMD Lane and NW Moore, JOURNAL OF PHYSICAL CHEMISTRY A, 122, 3962-3970 (2018). (DOI: 10.1021/acs.jpca.7b11180)

Structure and Dynamics of Solvated Polymers near a Silica Surface: On the Different Roles Played by Solvent, E Perrin and M Schoen and FX Coudert and A Boutin, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 4573-4582 (2018). (DOI: 10.1021/acs.jpcb.7b11753)

On the Generalized Thermal Conductance Characterizations of Mixed One- Dimensional Two-Dimensional van der Waals Heterostructures and Their Implication for Pressure Sensors, Y Gao and BX Xu, ACS APPLIED MATERIALS & INTERFACES, 10, 14221-14229 (2018). (DOI: 10.1021/acsami.8b03752)

Electrostrictive behavior of confined water subjected to GPa pressure, BRH de Aquino and H Ghorbanfekr-Kalashami and M Neek-Amal and FM Peeters, PHYSICAL REVIEW B, 97, 144111 (2018). (DOI: 10.1103/PhysRevB.97.144111)

Self-assembly of rarely polymer-grafted nanoparticles in dilute solutions and on a surface: From non-spherical vesicles to graphene-like sheets, VS Kravchenko and II Potemkin, POLYMER, 142, 23-32 (2018). (DOI: 10.1016/j.polymer.2018.03.019)

Phase equilibrium of a quaternary system: Methanol, ethylene, water and hydrogen peroxide, ZX Wang and BB Laird, FLUID PHASE EQUILIBRIA, 462, 25-30 (2018). (DOI: 10.1016/j.fluid.2018.01.010)

pyPRISM: A Computational Tool for Liquid-State Theory Calculations of Macromolecular Materials, TB Martin and TE Gartner and RL Jones and CR Snyder and A Jayaraman, MACROMOLECULES, 51, 2906-2922 (2018). (DOI: 10.1021/acs.macromol.8b00011)

Heterogeneous Rouse Model Predicts Polymer Chain Translational Normal Mode Decoupling, JH Hung and JH Mangalara and DS Simmons, MACROMOLECULES, 51, 2887-2898 (2018). (DOI: 10.1021/acs.macromol.8b00135)

Optimizing Ion Transport in Polyether-Based Electrolytes for Lithium Batteries, Q Zheng and DM Pesko and BM Savoie and K Timachova and AL Hasan and MC Smith and TF Miller and GW Coates and NP Balsara, MACROMOLECULES, 51, 2847-2858 (2018). (DOI: 10.1021/acs.macromol.7b02706)

Crystal Structures, Local Atomic Environments, and Ion Diffusion Mechanisms of Scandium-Substituted Sodium Superionic Conductor (NASICON) Solid Electrolytes, Y Deng and C Eames and LHB Nguyen and O Pecher and KJ Griffith and M Courty and B Fleutot and JN Chotard and CP Grey and MS Islam and C Masquelier, CHEMISTRY OF MATERIALS, 30, 2618-2630 (2018). (DOI: 10.1021/acs.chemmater.7b05237)

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Crater function moments: Role of implanted noble gas atoms, G Hobler and D Maciazek and Z Postawa, PHYSICAL REVIEW B, 97, 155307 (2018). (DOI: 10.1103/PhysRevB.97.155307)

Molecular dynamics modeling framework for overcoming nanoshape retention limits of imprint lithography, A Cherala and SV Sreenivasan, MICROSYSTEMS & NANOENGINEERING, 4, UNSP 3 (2018). (DOI: 10.1038/s41378-018-0007-4)

Migration mechanisms of a faceted grain boundary, R Hadian and B Grabowski and MW Finnis and J Neugebauer, PHYSICAL REVIEW MATERIALS, 2, 043601 (2018). (DOI: 10.1103/PhysRevMaterials.2.043601)

Anisotropic vacancy-mediated phonon mode softening in Sm and Gd doped ceria, DH Jung and JH Lee and ME Kilic and A Soon, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 10048-10059 (2018). (DOI: 10.1039/c8cp00559a)

Molecular dynamics study of mesophase transitions upon annealing of imidazolium-based ionic liquids with long-alkyl chains, HL Peng and M Kubo and H Shiba, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 9796-9805 (2018). (DOI: 10.1039/c8cp00698a)

Water transport confined in graphene oxide channels through the rarefied effect, B Chen and HF Jiang and X Liu and XJ Hu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 9780-9786 (2018). (DOI: 10.1039/c7cp08281a)

Effectively parameterizing dissipative particle dynamics using COSMO- SAC: A partition coefficient study, J Saathoff, JOURNAL OF CHEMICAL PHYSICS, 148, 154102 (2018). (DOI: 10.1063/1.5019952)

Phase Diagram of Kob-Andersen-Type Binary Lennard-Jones Mixtures, UR Pedersen and TB Schroder and JC Dyre, PHYSICAL REVIEW LETTERS, 120, 165501 (2018). (DOI: 10.1103/PhysRevLett.120.165501)

Nanomechanical resonators based on group IV element monolayers, JD He and JS Sun and JW Jiang, NANOTECHNOLOGY, 29, 165503 (2018). (DOI: 10.1088/1361-6528/aaae55)

Polarization Effects in Binary BMIM+BF4-/1,2-Dichloroethane, Acetone, Acetonitrile, and Water Electrolytes, JG McDaniel, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 4345-4355 (2018). (DOI: 10.1021/acs.jpcb.8b01714)

Toward Controlled Morphology of FeCu Nanoparticles: Cu Concentration and Size Effects, J Rojas-Nunez and RI Gonzalez and EM Bringa and S Allende and P Sepulveda and N Arancibia-Miranda and SE Baltazar, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 8528-8534 (2018). (DOI: 10.1021/j.acs.jpcc.7b11556)

Nucleation of Aqueous Salt Solutions on Solid Surfaces, AK Metya and JK Singh, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 8277-8287 (2018). (DOI: 10.1021/acs.jpcc.7b12495)

Enhanced CO2 Adsorption and Separation in Ionic-Liquid-Impregnated Mesoporous Silica MCM-41: A Molecular Simulation Study, K Kumar and A Kumar, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 8216-8227 (2018). (DOI: 10.1021/acs.jpcc.7b11529)

Effect of Salt Concentration on Properties of Lithium Ion Battery Electrolytes: A Molecular Dynamics Study, B Ravikumar and M Mynam and B Rai, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 8173-8181 (2018). (DOI: 10.1021/acs.jpcc.8b02072)

Understanding Fast and Robust Thermo-osmotic Flows through Carbon Nanotube Membranes: Thermodynamics Meets Hydrodynamics, L Fu and S Merabia and L Joly, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 2086-2092 (2018). (DOI: 10.1021/acs.jpclett.8b00703)

Vapor nucleation paths in lyophobic nanopores, A Tinti and A Giacomello and CM Casciola, EUROPEAN PHYSICAL JOURNAL E, 41, 52 (2018). (DOI: 10.1140/epje/i2018-11658-y)

Twinning to slip transition in ultrathin BCC Fe nanowires, G Sainath and BK Choudhary, PHYSICS LETTERS A, 382, 1047-1051 (2018). (DOI: 10.1016/j.physleta.2018.02.007)

Inhomogeneity of block copolymers at the interface of an immiscible polymer blend, JH Ryu and Y Kim and WB Lee, PHYSICAL REVIEW E, 97, 042502 (2018). (DOI: 10.1103/PhysRevE.97.042502)

Growth Mechanism and Origin of High sp(3) Content in Tetrahedral Amorphous Carbon, MA Caro and VL Deringer and J Koskinen and T Laurila and G Csanyi, PHYSICAL REVIEW LETTERS, 120, 166101 (2018). (DOI: 10.1103/PhysRevLett.120.166101)

Nanomanufacturing of silicon surface with a single atomic layer precision via mechanochemical reactions, L Chen and JL Wen and P Zhang and BJ Yu and C Chen and TB Ma and XC Lu and SH Kim and LM Qian, NATURE COMMUNICATIONS, 9, 1542 (2018). (DOI: 10.1038/s41467-018-03930-5)

Anisotropic thermal conductivity in carbon honeycomb, XK Chen and J Liu and D Du and ZX Xie and KQ Chen, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 155702 (2018). (DOI: 10.1088/1361-648X/aab38d)

Ideal versus real: simulated annealing of experimentally derived and geometric platinum nanoparticles, T Ellaby and J Aarons and A Varambhia and L Jones and P Nellist and D Ozkaya and M Sarwar and D Thompsett and CK Skylaris, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 155301 (2018). (DOI: 10.1088/1361-648X/aab251)

Effect of Length, Diameter, Chirality, Deformation, and Strain on Contact Thermal Conductance Between Single-Wall Carbon Nanotubes, V Varshney and J Lee and JS Brown and BL Farmer and AA Voevodin and AK Roy, FRONTIERS IN MATERIALS, 5, UNSP 17 (2018). (DOI: 10.3389/fmats.2018.00017)

Atomistic modeling of capillary-driven grain boundary motion in Cu-Ta alloys, RK Koju and KA Darling and KN Solanki and Y Mishin, ACTA MATERIALIA, 148, 311-319 (2018). (DOI: 10.1016/j.actamat.2018.01.027)

Epitaxial growth of the intermetallic compound NiAl on low-index Ni surfaces in Ni/A1 reactive multilayer nanofoils, F Baras and O Politano, ACTA MATERIALIA, 148, 133-146 (2018). (DOI: 10.1016/j.actamat.2018.01.035)

Effect of hydrogen on the collective behavior of dislocations in the case of nanoindentation, K Zhao and JY He and AE Mayer and ZL Zhang, ACTA MATERIALIA, 148, 18-27 (2018). (DOI: 10.1016/j.actamat.2018.01.053)

Direct measurement of the maximum pinning force during particle-grain boundary interaction via molecular dynamics simulations, J Zhou and WL Li and BB Zhao and FZ Ren, ACTA MATERIALIA, 148, 1-8 (2018). (DOI: 10.1016/j.actamat.2018.01.057)

Interaction of NaOH solutions with silica surfaces, JM Rimsza and RE Jones and LJ Criscenti, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 516, 128-137 (2018). (DOI: 10.1016/j.jcis.2018.01.049)

Hydrogen retention in lithium and lithium oxide films, L Buzi and Y Yang and FJ Dominguez-Gutierrez and AO Nelson and M Hofman and PS Krstic and R Kaita and BE Koel, JOURNAL OF NUCLEAR MATERIALS, 502, 161-168 (2018). (DOI: 10.1016/j.jnucmat.2018.02.010)

Molecular dynamics study of the role of symmetric tilt grain boundaries on the helium distribution in nickel, E Torres and J Pencer, JOURNAL OF NUCLEAR MATERIALS, 502, 86-94 (2018). (DOI: 10.1016/j.jnucmat.2018.01.046)

Implementation of metal-friendly EAM/FS-type semi-empirical potentials in HOOMD-blue: AGPU-accelerated molecular dynamics software, L Yang and F Zhang and CZ Wang and KM Ho and A Travesset, JOURNAL OF COMPUTATIONAL PHYSICS, 359, 352-360 (2018). (DOI: 10.1016/j.jcp.2018.01.015)

Migration barriers for surface diffusion on a rigid lattice: Challenges and solutions, E Baibuz and S Vigonski and J Lahtinen and JL Zhao and V Jansson and V Zadin and F Djurabekova, COMPUTATIONAL MATERIALS SCIENCE, 146, 287-302 (2018). (DOI: 10.1016/j.commatsci.2017.12.054)

Simple data and workflow management with the signac framework, CS Adorf and PM Dodd and V Ramasubramani and SC Glotzer, COMPUTATIONAL MATERIALS SCIENCE, 146, 220-229 (2018). (DOI: 10.1016/j.commatsci.2018.01.035)

An open-source code to generate carbon nanotube/graphene junctions, H Zhang and ZC Ren and C Ye and YL Dong, COMPUTATIONAL MATERIALS SCIENCE, 146, 143-149 (2018). (DOI: 10.1016/j.commatsci.2018.01.020)

Anharmonicity of vibrational modes in fullerenes, HJ Wang and MS Daw, COMPUTATIONAL MATERIALS SCIENCE, 146, 70-72 (2018). (DOI: 10.1016/j.commatsci.2018.01.028)

Statistical analysis of dimer formation in supersaturated metal vapor based on molecular dynamics simulation, AE Korenchenko and AG Vorontsov and BR Gelchinski and GP Sannikov, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 496, 147-155 (2018). (DOI: 10.1016/j.physa.2017.12.083)

Stochastic characteristics and Second Law violations of atomic fluids in Couette flow, BV Raghavan and P Karimi and M Ostoja-Starzewski, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 496, 90-107 (2018). (DOI: 10.1016/j.physa.2017.11.007)

A significant reduction of ice adhesion on nanostructured surfaces that consist of an array of single-walled carbon nanotubes: A molecular dynamics simulation study, LY Bao and ZY Huang and NV Priezjev and SQ Chen and K Luo and HB Hu, APPLIED SURFACE SCIENCE, 437, 202-208 (2018). (DOI: 10.1016/j.apsusc.2017.12.096)

Spontaneous rolling-up and assembly of graphene designed by using defects, Y Wang and ZS Liu, NANOSCALE, 10, 6487-6495 (2018). (DOI: 10.1039/c8nr00286j)

Atomic-scale sliding friction on a contaminated surface, WG Ouyang and AS de Wijn and M Urbakh, NANOSCALE, 10, 6375-6381 (2018). (DOI: 10.1039/c7nr09530a)

“Trampoline” ejection of organic molecules from graphene and graphite via keV cluster ions impacts, SV Verkhoturov and M Golunski and DS Verkhoturov and S Geng and Z Postawa and EA Schweikert, JOURNAL OF CHEMICAL PHYSICS, 148, 144309 (2018). (DOI: 10.1063/1.5021352)

Using reweighting and free energy surface interpolation to predict solid-solid phase diagrams, NP Schieber and EC Dybeck and MR Shirts, JOURNAL OF CHEMICAL PHYSICS, 148, 144104 (2018). (DOI: 10.1063/1.5013273)

Empirical potential for molecular simulation of graphene nanoplatelets, AJ Bourque and GC Rutledge, JOURNAL OF CHEMICAL PHYSICS, 148, 144709 (2018). (DOI: 10.1063/1.5023117)

Static and dynamic properties of a semiflexible polymer in a crowded environment with randomly distributed immobile nanoparticles, DA Tsehay and MB Luo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 9582-9590 (2018). (DOI: 10.1039/c7cp08341f)

Cs-137 immobilization in C-S-H gel nanopores, E Duque-Redondo and Y Kazuo and I Lopez-Arbeloa and H Manzano, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 9289-9297 (2018). (DOI: 10.1039/c8cp00654g)

2D carbon sheets with negative Gaussian curvature assembled from pentagonal carbon nanoflakes, CZ Zhang and FQ Wang and JB Yu and S Gong and XY Li and Q Sun, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 9123-9129 (2018). (DOI: 10.1039/c8cp00263k)

Dynamics of a network fluid within the liquid-gas coexistence region, CS Dias and JM Tavares and NAM Araujo and MMT da Gama, SOFT MATTER, 14, 2744-2750 (2018). (DOI: 10.1039/c7sm01996c)

PyCAC: The concurrent atomistic-continuum simulation environment, SZ Xu and TG Payne and H Chen and YC Liu and LM Xiong and YP Chen and DL McDowell, JOURNAL OF MATERIALS RESEARCH, 33, 857-871 (2018). (DOI: 10.1557/jmr.2018.8)

Speculation and replication in temperature accelerated dynamics, RJ Zamora and D Perez and AF Voter, JOURNAL OF MATERIALS RESEARCH, 33, 823-834 (2018). (DOI: 10.1557/jmr.2018.17)

Long-time molecular dynamics simulations on massively parallel platforms: A comparison of parallel replica dynamics and parallel trajectory splicing, D Perez and R Huang and AF Voter, JOURNAL OF MATERIALS RESEARCH, 33, 813-822 (2018). (DOI: 10.1557/jmr.2017.456)

Molecular Facts on the Structure and Dynamics of Electrolyte Species in Cu-CI Cycle for Hydrogen Generation: An Insight from Molecular Dynamic Simulations, P Sahu and SM Ali and KT Shenoy and S Mohan, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 4115-4130 (2018). (DOI: 10.1021/acs.jpcb.8b01650)

Ab lnitio Force Fields for Organic Anions: Properties of BMIMTFSI, BMIMFSI, and BMIMOTf Ionic Liquids, JG McDaniel and CY Son and A Yethiraj, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 4101-4114 (2018). (DOI: 10.1021/acs.jpcb.8b01221)

Improvement of the ReaxFF Description for Functionalized Hydrocarbon/Water Weak Interactions in the Condensed Phase, WW Zhang and ACT van Duin, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 4083-4092 (2018). (DOI: 10.1021/acs.jpcb.8b01127)

In-Plane Heterostructures Enable Internal Stress Assisted Strain Engineering in 2D Materials, F Liu and TC Wang and QH Tang, SMALL, 14, 1703512 (2018). (DOI: 10.1002/smll.201703512)

A Bayesian approach to modelling the impact of hydrodynamic shear stress on biofilm deformation, OK Oyebamiji and DJ Wilkinson and PG Jayathilake and SP Rushton and B Bridgens and BW Li and P Zuliani, PLOS ONE, 13, e0195484 (2018). (DOI: 10.1371/journal.pone.0195484)

How Do Different Liquid Metal Films Coalesce on Carbon Substrates?, XF Zhang and T Li and YF Li and YR Duan and H Li, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 7702-7711 (2018). (DOI: 10.1021/acs.jpcc.7b12756)

Graphene Helicoid: Distinct Properties Promote Application of Graphene Related Materials in Thermal Management, HF Zhan and G Zhang and CH Yang and YT Gu, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 7605-7612 (2018). (DOI: 10.1021/acs.jpcc.8b00868)

Ice-Nucleating and Antifreeze Proteins Recognize Ice through a Diversity of Anchored Clathrate and Ice-like Motifs, A Hudait and N Odendahl and YQ Qiu and F Paesani and V Molinero, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 140, 4905-4912 (2018). (DOI: 10.1021/jacs.8b01246)

Perturbations of Native Membrane Protein Structure in Alkyl Phosphocholine Detergents: A Critical Assessment of NMR and Biophysical Studies, C Chipot and F Dehez and JR Schnell and N Zitzmann and E Pebay-Peyroula and LJ Catoire and B Miroux and ERS Kunji and G Veglia and TA Cross and P Schanda, CHEMICAL REVIEWS, 118, 3559-3607 (2018). (DOI: 10.1021/acs.chemrev.7b00570)

Origin and Control of Polyacrylonitrile Alignments on Carbon Nanotubes and Graphene Nanoribbons, J Lee and JI Choi and AE Cho and S Kumar and SS Jang and YH Kim, ADVANCED FUNCTIONAL MATERIALS, 28, 1706970 (2018). (DOI: 10.1002/adfm.201706970)

Dynamical, structural and chemical heterogeneities in a binary metallic glass-forming liquid, F Puosi and N Jakse and A Pasturel, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 145701 (2018). (DOI: 10.1088/1361-648X/aab110)

Swelling of a Responsive Network within Different Constraints in Multi- Thermosensitive Microgels, M Brugnoni and A Scotti and AA Rudov and APH Gelissen and T Caumanns and A Radulescu and T Eckert and A Pich and II Potemkin and W Richtering, MACROMOLECULES, 51, 2662-2671 (2018). (DOI: 10.1021/acs.macromol.7b02722)

Mechanical and Viscoelastic Properties of Polymer-Grafted Nanorod Composites from Molecular Dynamics Simulation, JX Shen and X Li and LQ Zhang and XS Lin and HD Li and XJ Shen and V Ganesan and J Liu, MACROMOLECULES, 51, 2641-2652 (2018). (DOI: 10.1021/acs.macromol.8b00183)

Thermal Properties and Segmental Dynamics of Polymer Melt Chains Adsorbed on Solid Surfaces, NS Jiang and M Sen and MK Endoh and T Koga and E Langhammer and P Bjoorn and M Tsige, LANGMUIR, 34, 4199-4209 (2018). (DOI: 10.1021/acs.langmuir.8b00122)

Thermal Transport in Interpenetrated Metal-Organic Frameworks, KB Sezginel and PA Asinger and H Babaei and CE Wilmer, CHEMISTRY OF MATERIALS, 30, 2281-2286 (2018). (DOI: 10.1021/acs.chemmater.7b05015)

Thermal conductivity of pillared graphene-epoxy nanocomposites using molecular dynamics, A Lakshmanan and S Srivastava and A Ramazani and V Sundararaghavan, APPLIED PHYSICS LETTERS, 112, 151902 (2018). (DOI: 10.1063/1.5022755)

Local structural mechanism for frozen-in dynamics in metallic glasses, XJ Liu and SD Wang and H Wang and Y Wu and CT Liu and M Li and ZP Lu, PHYSICAL REVIEW B, 97, 134107 (2018). (DOI: 10.1103/PhysRevB.97.134107)

Interaction of testosterone-based compounds with dodecyl sulphate monolayers at the air-water interface, DT Allen and N Damestani and Y Saaka and MJ Lawrence and CD Lorenz, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 8790-8801 (2018). (DOI: 10.1039/c7cp07611h)

Reactive force-field molecular dynamics study on graphene oxide reinforced cement composite: functional group de-protonation, interfacial bonding and strengthening mechanism, DS Hou and TJ Yang and JH Tang and SC Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 8773-8789 (2018). (DOI: 10.1039/c8cp00006a)

Abnormal linear elasticity in polycrystalline phosphorene, N Liu and R Pidaparti and XQ Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 8668-8675 (2018). (DOI: 10.1039/c7cp08540k)

Atomistic investigations on the mechanical properties and fracture mechanisms of indium phosphide nanowires, TH Pial and T Rakib and S Mojumder and M Motalab and MAS Akanda, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 8647-8657 (2018). (DOI: 10.1039/c7cp08252e)

Insight into fast ion migration kinetics of a new hybrid single Li-ion conductor based on aluminate complexes for solid-state Li-ion batteries, YC Feng and R Tan and Y Zhao and RT Gao and LY Yang and JL Yang and H Li and GF Zhou and HB Chen and F Pan, NANOSCALE, 10, 5975-5984 (2018). (DOI: 10.1039/c8nr00573g)

Effect of wetting on nucleation and growth of D-2 in confinement, LA Zepeda-Ruiz and B Sadigh and SJ Shin and BJ Kozioziemski and AA Chernov, JOURNAL OF CHEMICAL PHYSICS, 148, 134708 (2018). (DOI: 10.1063/1.5020068)

Molecular dynamics analysis of the influence of Coulomb and van der Waals interactions on the work of adhesion at the solid-liquid interface, D Surblys and F Leroy and Y Yamaguchi and F Muller-Plathe, JOURNAL OF CHEMICAL PHYSICS, 148, 134707 (2018). (DOI: 10.1063/1.5019185)

On the solvation of the phosphocholine headgroup in an aqueous propylene glycol solution, NH Rhys and MA Al-Badri and RM Ziolek and RJ Gillams and LE Collins and MJ Lawrence and CD Lorenz and SE McLain, JOURNAL OF CHEMICAL PHYSICS, 148, 135102 (2018). (DOI: 10.1063/1.5024850)

Communication: Fast dynamics perspective on the breakdown of the Stokes-Einstein law in fragile glassformers, F Puosi and A Pasturel and N Jakse and D Leporini, JOURNAL OF CHEMICAL PHYSICS, 148, 131102 (2018). (DOI: 10.1063/1.5025614)

Expanding the calculation of activation volumes: Self-diffusion in liquid water, ZA Piskulich and OO Mesele and WH Thompson, JOURNAL OF CHEMICAL PHYSICS, 148, 134105 (2018). (DOI: 10.1063/1.5023420)

Effect of tacticity on the structure and glass transition temperature of polystyrene adsorbed onto solid surfaces, S Negash and YB Tatek and M Tsige, JOURNAL OF CHEMICAL PHYSICS, 148, 134705 (2018). (DOI: 10.1063/1.5010276)

Adaptive enhanced sampling by force-biasing using neural networks, AZ Guo and E Sevgen and H Sidky and JK Whitmer and JA Hubbell and JJ de Pablo, JOURNAL OF CHEMICAL PHYSICS, 148, 134108 (2018). (DOI: 10.1063/1.5020733)

Thermal-mechanical coupling effect on initial stage oxidation of Si(100) surface, Y Sun and YL Liu and XF Chen and Z Zhai and S Izumi, JOURNAL OF APPLIED PHYSICS, 123, 135104 (2018). (DOI: 10.1063/1.5006558)

A comprehensive analysis about thermal conductivity of multi-layer graphene with N-doping, -CH3 group, and single vacancy, C Si and L Li and G Lu and BY Cao and XD Wang and Z Fan and ZH Feng, JOURNAL OF APPLIED PHYSICS, 123, 135101 (2018). (DOI: 10.1063/1.5010091)

A bond-order potential for the Al-Cu-H ternary system, XW Zhou and DK Ward and ME Foster, NEW JOURNAL OF CHEMISTRY, 42, 5215-5228 (2018). (DOI: 10.1039/c8nj00513c)

nnnEffects of thermal shrinkage temperatures and comonomers on thermal shrinkage of uniaxially-stretched PET copolymer films: a molecular dynamics simulation approach, KC Kim and SS Jang, NEW JOURNAL OF CHEMISTRY, 42, 4991-4997 (2018). (DOI: 10.1039/c7nj05087a)

Influences of hydroxyl groups on friction behavior and energy dissipation of carbon nanotube, SW Wang and PZ Zhu and R Li, ACTA PHYSICA SINICA, 67, 076101 (2018). (DOI: 10.7498/aps.67.20180311)

Multiscale Simulation Method for Quantitative Prediction of Surface Wettability at the Atomistic Level, S Gim and HK Lim and H Kim, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 1750-1758 (2018). (DOI: 10.1021/acs.jpclett.8b00466)

Ab Initio Molecular Dynamics and Lattice Dynamics-Based Force Field for Modeling Hexagonal Boron Nitride in Mechanical and Interfacial Applications, AG Rajan and MS Strano and D Blankschtein, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 1584-1591 (2018). (DOI: 10.1021/acs.jpclett.7b03443)

Interactions Between Hydrated Calcium Carbonate Surfaces at Nanoconfinement Conditions, G Brekke-Svaland and F Bresme, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 7321-7330 (2018). (DOI: 10.1021/acs.jpcc.8b01557)

Investigation on the Wetting Behavior of 3C-SiC Surfaces: Theory and Modeling, CU Gonzalez-Valle and S Kumar and B Ramos-Alvarado, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 7179-7186 (2018). (DOI: 10.1021/acs.jpcc.7b12271)

Decoding Atomic-Level Structures of the Interface between Pt Sub- nanocrystals and Nanostructured Carbon, HY Cheng and I Kvande and YA Zhu and N Hammer and M Ronning and JC Walmsley and P Li and ZW Qi and XG Zhou and D Chen, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 7166-7178 (2018). (DOI: 10.1021/acs.jpcc.7b12191)

Is Water at the Graphite Interface Vapor-like or Ice-like?, YQ Qiu and L Lupi and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 3626-3634 (2018). (DOI: 10.1021/acs.jpcb.7b11476)

Extent of Surface Force Additivity on Chemically Heterogeneous Substrates at Varied Orientations, BS Jabes and D Bratko and A Luzar, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 3596-3603 (2018). (DOI: 10.1021/acs.jpcb.7b10790)

Dynamics of Patchy Particles in and out of Equilibrium, JM Tavares and CS Dias and NAM Araujo and MMT da Gama, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 3514-3518 (2018). (DOI: 10.1021/acs.jpcb.7b10726)

On the Density Dependence of the Integral Equation Coarse-Graining Effective Potential, M Dinpajooh and MG Guenza, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 3426-3440 (2018). (DOI: 10.1021/acs.jpcb.7b10494)

BOCS: Bottom-up Open-source Coarse-graining Software, NJH Dunn and KM Lebold and MR DeLyser and JF Rudzinski and WG Noid, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 3363-3377 (2018). (DOI: 10.1021/acs.jpcb.7b09993)

Bulk Heterojunction Solar Cells: Impact of Minor Structural Modifications to the Polymer Backbone on the Polymer-Fullerene Mixing and Packing and on the Fullerene-Fullerene Connecting Network, TH Wang and XK Chen and A Ashokan and ZL Zheng and MK Ravva and JL Bredas, ADVANCED FUNCTIONAL MATERIALS, 28, 1705868 (2018). (DOI: 10.1002/adfm.201705868)

Characterization of mechanical properties and nano-porous structure of Aluminium-Magnesium alloy during multi-axial tensile deformation: An atomistic investigation, S Kumar and SK Das, JOURNAL OF ALLOYS AND COMPOUNDS, 740, 626-638 (2018). (DOI: 10.1016/j.jallcom.2018.01.024)

Catch bonding in the forced dissociation of a polymer endpoint, C Vrusch and C Storm, PHYSICAL REVIEW E, 97, 042405 (2018). (DOI: 10.1103/PhysRevE.97.042405)

In-situ Cutting of Graphene into Short Nanoribbons with Applications to Ni-Zn Batteries, C Cui and MQ Li and XL Zhang, SCIENTIFIC REPORTS, 8, 5657 (2018). (DOI: 10.1038/s41598-018-23944-9)

Grain-Boundary Resistance in Copper Interconnects: From an Atomistic Model to a Neural Network, D Valencia and E Wilson and ZP Jiang and GA Valencia-Zapata and KC Wang and G Klimeck and M Povolotskyi, PHYSICAL REVIEW APPLIED, 9, 044005 (2018). (DOI: 10.1103/PhysRevApplied.9.044005)

Analytical bond order potential for simulations of BeO 1D and 2D nanostructures and plasma-surface interactions, J Byggmastar and EA Hodille and Y Ferro and K Nordlund, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 135001 (2018). (DOI: 10.1088/1361-648X/aaafb3)

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Ionic-Functionalized Polymers of Intrinsic Microporosity for Gas Separation Applications, SJ Rukmani and TP Liyana-Arachchi and KE Hart and CM Colina, LANGMUIR, 34, 3949-3960 (2018). (DOI: 10.1021/acs.langmuir.7b04320)

Slip of Alkanes Confined between Surfactant Monolayers Adsorbed on Solid Surfaces, JP Ewen and SK Kannam and BD Todd and D Dini, LANGMUIR, 34, 3864-3873 (2018). (DOI: 10.1021/acs.langmuir.8b00189)

Molecular dynamics study on the effect of discharge on adjacent craters on micro EDMed surface, T Roy and A Sharma and D Datta and R Balasubramaniam, PRECISION ENGINEERING-JOURNAL OF THE INTERNATIONAL SOCIETIES FOR PRECISION ENGINEERING AND NANOTECHNOLOGY, 52, 469-476 (2018). (DOI: 10.1016/j.precisioneng.2018.02.005)

Molecular dynamics simulations of ejecta production from sinusoidal tin surfaces under supported and unsupported shocks, B Wu and FC Wu and YB Zhu and P Wang and AM He and HA Wu, AIP ADVANCES, 8, 045002 (2018). (DOI: 10.1063/1.5021671)

Evolution of short range order in Ar: Liquid to glass and solid transitions-A computational study, S Shor and E Yahel and G Makov, AIP ADVANCES, 8, 045215 (2018). (DOI: 10.1063/1.5031218)

Modulation period dependent mechanical properties of Cu/Fe metallic multilayered films, FS Gao and XH Peng and C Huang and X Yue and B Yang and S Sun and T Fu, AIP ADVANCES, 8, 045208 (2018). (DOI: 10.1063/1.5023462)

Modeling of Phase Equilibria in Ni-H: Bridging the Atomistic with the Continuum Scale, D Korbmacher and J von Pezold and S Brinckmann and J Neugebauer and C Huter and R Spatschek, METALS, 8, 280 (2018). (DOI: 10.3390/met8040280)

Interaction of Edge Dislocations with Graphene Nanosheets in Graphene/Fe Composites, L Wang and JF Jin and JY Cao and PJ Yang and Q Peng, CRYSTALS, 8, 160 (2018). (DOI: 10.3390/cryst8040160)

The Influence of Hydroxyl Groups on Friction of Graphene at Atomic Scale, R Li and CG Song, CRYSTALS, 8, 167 (2018). (DOI: 10.3390/cryst8040167)

Early Stage of Oxidation on Titanium Surface by Reactive Molecular Dynamics Simulation, L Yang and CZ Wang and SW Lin and Y Cao and XH Liu, CMC-COMPUTERS MATERIALS & CONTINUA, 55, 177-188 (2018). (DOI: 10.3970/cmc.2018.055.177)

New theory for crack-tip twinning in fcc metals, P Andric and WA Curtin, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 113, 144-161 (2018). (DOI: 10.1016/j.jmps.2018.01.016)

The anomalous yield behavior of fused silica glass, W Schill and S Heyden and S Conti and M Ortiz, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 113, 105-125 (2018). (DOI: 10.1016/j.jmps.2018.01.004)

Nonlinear fracture toughness measurement and crack propagation resistance of functionalized graphene multilayers, CH Cao and S Mukherjee and JY Howe and DD Perovic and Y Sun and CV Singh and T Filleter, SCIENCE ADVANCES, 4, eaao7202 (2018). (DOI: 10.1126/sciadv.aao7202)

Interplay of single particle and collective response in molecular dynamics simulation of dusty plasma system, S Maity and A Das and S Kumar and SK Tiwari, PHYSICS OF PLASMAS, 25, 043705 (2018). (DOI: 10.1063/1.5024580)

Network approach towards understanding the crazing in glassy amorphous polymers, S Venkatesan and RP Vivek-Ananth and RP Sreejith and P Mangalapandi and AA Hassanali and A Samal, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, 043305 (2018). (DOI: 10.1088/1742-5468/aab688)

Deformation Mechanisms of Vertically Stacked WS2/MoS2 Heterostructures: The Role of Interfaces, S Susarla and P Manimunda and YM Jaques and JA Hachtel and JC Idrobo and SAS Amnulla and DS Galvao and CS Tiwary and PM Ajayan, ACS NANO, 12, 4036-4044 (2018). (DOI: 10.1021/acsnano.8b01786)

Rupture of Lipid Membranes Induced by Amphiphilic Janus Nanoparticles, K Lee and LY Zhang and Y Yi and XQ Wang and Y Yu, ACS NANO, 12, 3646-3657 (2018). (DOI: 10.1021/acsnano.8b00759)

Interlocking Friction Governs the Mechanical Fracture of Bilayer MoS2, GS Jung and SS Wang and Z Qin and FJ Martin-Martinez and JH Warner and MJ Buehler, ACS NANO, 12, 3600-3608 (2018). (DOI: 10.1021/acsnano.8b00712)

Computational Evaluation of Mg-Salen Compounds as Subsurface Fluid Tracers: Molecular Dynamics Simulations in Toluene-Water Mixtures and Clay Mineral Nanopores, JA Greathouse and TJ Boyle and RA Kemp, ENERGY & FUELS, 32, 4969-4978 (2018). (DOI: 10.1021/acs.energyfuels.8b00435)

Molecular Simulations of Methane Adsorption Behavior in Illite Nanopores Considering Basal and Edge Surfaces, YZ Hao and LF Yuan and PC Li and WH Zhao and DL Li and DT Lu, ENERGY & FUELS, 32, 4783-4796 (2018). (DOI: 10.1021/acs.energyfuels.8b00070)

Theoretical treatment of anharmonicity of vibrational modes of single- walled carbon nanotubes, HJ Wang and D Dickel and MS Daw, JOURNAL OF RAMAN SPECTROSCOPY, 49, 621-626 (2018). (DOI: 10.1002/jrs.5342)

Solving lubrication problems at the nanometer scale, N Chandramoorthy and NG Hadjiconstantinou, MICROFLUIDICS AND NANOFLUIDICS, 22, 48 (2018). (DOI: 10.1007/s10404-018-2067-z)

IsRNA: An Iterative Simulated Reference State Approach to Modeling Correlated Interactions in RNA Folding, D Zhang and SJ Chen, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 2230-2239 (2018). (DOI: 10.1021/acs.jctc.7b01228)

Persistence Length, End-to-End Distance, and Structure of Coarse- Grained Polymers, KM Salerno and N Bernstein, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 2219-2229 (2018). (DOI: 10.1021/acs.jctc.7b01229)

Generating Converged Accurate Free Energy Surfaces for Chemical Reactions with a Force-Matched Semiempirical Model, MP Kroonblawd and F Pietrucci and AM Saitta and N Goldman, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 2207-2218 (2018). (DOI: 10.1021/acs.jctc.7b01266)

Ultra-Coarse-Grained Models Allow for an Accurate and Transferable Treatment of Interfacial Systems, J Jin and GA Voth, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 2180-2197 (2018). (DOI: 10.1021/acs.jctc.7b01173)

Evaluation of General and Tailor Made Force Fields via X-ray Thermal Diffuse Scattering Using Molecular Dynamics and Monte Carlo Simulations of Crystalline Aspirin, EJ Chan and MA Neumann, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 2165-2179 (2018). (DOI: 10.1021/acs.jctc.7b01073)

Multiscale Coarse-Graining with Effective Polarizabilities: A Fully Bottom-Up Approach, PG Lafond and S Izvekov, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 1873-1886 (2018). (DOI: 10.1021/acs.jctc.7b00917)

Influence of Asphaltenes in the Properties of Liquid-Liquid Interface between Water and Linear Saturated Hydrocarbons, D Santos and W Souza and C Santana and E Lourenco and A Santos and M Nele, ACS OMEGA, 3, 3851-3856 (2018). (DOI: 10.1021/acsomega.8b00102)

Effect of grain boundary complexions on the deformation behavior of Ni bicrystal during bending creep, KV Reddy and S Pal, JOURNAL OF MOLECULAR MODELING, 24, 87 (2018). (DOI: 10.1007/s00894-018-3616-9)

Amino acid adsorption on anatase (101) surface at vacuum and aqueous solution: a density functional study, LX Liu and K Li and X Chen and XQ Liang and Y Zheng and LC Li, JOURNAL OF MOLECULAR MODELING, 24, 107 (2018). (DOI: 10.1007/s00894-018-3641-8)

The effect of Stone-Wales defects and roughness degree on the lubricity of graphene on gold surfaces, S Ebrahimi, JOURNAL OF MOLECULAR MODELING, 24, 80 (2018). (DOI: 10.1007/s00894-018-3621-z)

Primary radiation damage characterization of alpha-iron under irradiation temperature for various PKA energies, QU Sahi and YS Kim, MATERIALS RESEARCH EXPRESS, 5, 046518 (2018). (DOI: 10.1088/2053-1591/aabb6f)

STUDY ON THE ADSORPTION PHENOMENON IN SHALE WITH THE COMBINATION OF MOLECULAR DYNAMIC SIMULATION AND FRACTAL ANALYSIS, LH Zhang and JC Li and D Jia and YL Zhao and CY Xie and ZW Tao, FRACTALS-COMPLEX GEOMETRY PATTERNS AND SCALING IN NATURE AND SOCIETY, 26, 1840004 (2018). (DOI: 10.1142/S0218348X18400042)

Do Nickel and Iron catalyst nanoparticles affect the mechanical strength of carbon nanotubes?, A Ostadhossein and K Yoon and ACT van Duin and JW Seo and D Seveno, EXTREME MECHANICS LETTERS, 20, 29-37 (2018). (DOI: 10.1016/j.eml.2017.12.007)

Atomistic deformation mechanisms of amorphous/polycrystalline metallic nanolaminates, L Zhao and KC Chan and SH Chen, INTERMETALLICS, 95, 102-109 (2018). (DOI: 10.1016/j.intermet.2018.01.023)

Adhesion between two carbon nanotubes: Insights from molecular dynamics simulations and continuum mechanics, XB Yuan and YS Wang and B Zhu, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 138, 323-336 (2018). (DOI: 10.1016/j.ijmecsci.2018.02.018)

Electrical percolation threshold of magnetostrictive inclusions in a piezoelectric matrix composite as a function of relative particle size, EJ Barbero and AJ Bedard, COMPUTATIONAL PARTICLE MECHANICS, 5, 227-238 (2018). (DOI: 10.1007/s40571-017-0165-4)

Characterization of hydroxylated amorphous silica: a numerical approach, NW Suek and MC Guillaume and JYP Delannoy and F Tielens, ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 24, 267-278 (2018). (DOI: 10.1007/s10450-018-9936-3)

Shock-induced plasticity in semi-coherent 111 Cu-Ni multilayers, MZ Xiang and Y Liao and K Wang and G Lu and J Chen, INTERNATIONAL JOURNAL OF PLASTICITY, 103, 23-38 (2018). (DOI: 10.1016/j.ijplas.2017.12.005)

Slipping domains in water-lubricated microsystems for improved load support, D Savio and K Falk and M Moseler, TRIBOLOGY INTERNATIONAL, 120, 269-279 (2018). (DOI: 10.1016/j.triboint.2017.12.030)

A comparative study on the in situ helium irradiation behavior of tungsten: Coarse grain vs. nanocrystalline grain, Z Chen and LL Niu and ZL Wang and LF Tian and L Kecskes and KG Zhu and QM Wei, ACTA MATERIALIA, 147, 100-112 (2018). (DOI: 10.1016/j.actamat.2018.01.015)

Transformation induced softening and plasticity in high entropy alloys, J Li and QH Fang and B Liu and Y Liu, ACTA MATERIALIA, 147, 35-41 (2018). (DOI: 10.1016/j.actamat.2018.01.002)

Thermodynamic mixing energy and heterogeneous diffusion uncover the mechanisms of radiation damage reduction in single-phase Ni-Fe alloys, MM Jin and PH Cao and MP Short, ACTA MATERIALIA, 147, 16-23 (2018). (DOI: 10.1016/j.actamat.2017.12.064)

Ion separation and water purification by applying external electric field on porous graphene membrane, A Lohrasebi and S Rikhtehgaran, NANO RESEARCH, 11, 2229-2236 (2018). (DOI: 10.1007/s12274-017-1842-6)

Dynamics and self-assembly of bio-functionalized gold nanoparticles in solution: Reactive molecular dynamics simulations, S Monti and G Barcaro and L Sementa and V Carravetta and H Agren, NANO RESEARCH, 11, 1757-1767 (2018). (DOI: 10.1007/s12274-017-1704-2)

Feasibility study of symmetric solution of molecular argon flow inside microscale nozzles, SMH Karimian and A Amani and M Seyednia, APPLIED MATHEMATICS AND MECHANICS-ENGLISH EDITION, 39, 489-500 (2018). (DOI: 10.1007/s10483-018-2317-8)

Carbon diffusion in molten uranium: an ab initio molecular dynamics study, KE Garrett and DG Abrecht and SH Kessler and NJ Henson and R Devanathan and JM Schwantes and DD Reilly, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 035013 (2018). (DOI: 10.1088/1361-651X/aaad72)

Dislocation climbing mechanism for helium bubble growth in tungsten, HX Xie and K Xu and GH Lu and T Yu and FX Yin, SCRIPTA MATERIALIA, 147, 98-102 (2018). (DOI: 10.1016/j.scriptamat.2018.01.009)

Graphene Engendered aluminium crystal growth and mechanical properties of its composite: An atomistic investigation, S Kumar, MATERIALS CHEMISTRY AND PHYSICS, 208, 41-48 (2018). (DOI: 10.1016/j.matchemphys.2018.01.013)

Molecular dynamics simulation of metallic impurity diffusion in liquid lead-bismuth eutectic (LBE), Y Gao and M Takahashi and C Cavallotti and G Raos, JOURNAL OF NUCLEAR MATERIALS, 501, 253-260 (2018). (DOI: 10.1016/j.jnucmat.2018.01.044)

Energetics analysis of interstitial loops in single-phase concentrated solid-solution alloys, XX Wang and LL Niu and SQ Wang, JOURNAL OF NUCLEAR MATERIALS, 501, 94-103 (2018). (DOI: 10.1016/j.jnucmat.2018.01.032)

Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions, MI Chaudhari and A Muralidharan and LR Pratt and SB Rempe, TOPICS IN CURRENT CHEMISTRY, 376, 7 (2018). (DOI: 10.1007/s41061-018-0187-2)

Self-Propelled Jump Regime in Nanoscale Droplet Collisions: A Molecular Dynamics Study, YR Zhang and XZ Jiang and YR Chen and KH Luo, COMMUNICATIONS IN COMPUTATIONAL PHYSICS, 23, 1191-1201 (2018). (DOI: 10.4208/cicp.OA-2016-0253)

Effective particle size from molecular dynamics simulations in fluids, JW Ju and PM Welch and KO Rasmussen and A Redondo and P Vorobieff and EM Kober, THEORETICAL AND COMPUTATIONAL FLUID DYNAMICS, 32, 215-233 (2018). (DOI: 10.1007/s00162-017-0450-0)

Shear response of grain boundaries with metastable structures by molecular dynamics simulations, L Zhang and C Lu and Y Shibuta, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 035008 (2018). (DOI: 10.1088/1361-651X/aaacaa)

Understanding membrane pore-wetting in the membrane distillation of oil emulsions via molecular dynamics simulations, S Velioglu and L Han and JW Chew, JOURNAL OF MEMBRANE SCIENCE, 551, 76-84 (2018). (DOI: 10.1016/j.memsci.2018.01.027)

Atomistic perspective of how graphene protects metal substrate from surface damage in rough contacts, X He and QS Bai and RQ Shen, CARBON, 130, 672-679 (2018). (DOI: 10.1016/j.carbon.2018.01.023)

Nanoporous carbon superstructures based on covalent bonding of porous fullerenes, JFRV Silveira and RA Pagnussati and J Kleinpaul and R Paupitz and AR Muniz, CARBON, 130, 424-432 (2018). (DOI: 10.1016/j.carbon.2018.01.041)

Ablative thermal protection systems: Pyrolysis modeling by scale- bridging molecular dynamics, A Harpale and S Sawant and R Kumar and D Levin and HB Chew, CARBON, 130, 315-324 (2018). (DOI: 10.1016/j.carbon.2017.12.099)

Effect of defects on thermal conductivity of graphene/epoxy nanocomposites, MY Li and HZ Zhou and Y Zhang and YG Liao and HM Zhou, CARBON, 130, 295-303 (2018). (DOI: 10.1016/j.carbon.2017.12.110)

Nanotribological behavior analysis of graphene/metal nanocomposites via MD simulations: New concepts and underlying mechanisms, A Montazeri and A Mobarghei, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 115, 49-58 (2018). (DOI: 10.1016/j.jpcs.2017.12.012)

Simulations of surface stress effects in nanoscale single crystals, V Zadin and M Veske and S Vigonski and V Jansson and J Muszinsky and S Parviainen and A Aabloo and F Djurabekova, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 035006 (2018). (DOI: 10.1088/1361-651X/aaa928)

Fabrication of nanopores in polycrystalline boron-nitride nanosheet by using Si, SiC and diamond clusters bombardment, R Abadi and AHN Shirazi and M Izadifar and M Sepahi and T Rabczuk, COMPUTATIONAL MATERIALS SCIENCE, 145, 280-290 (2018). (DOI: 10.1016/j.commatsci.2017.12.022)

An investigation of tool and hard particle interaction in nanoscale cutting of copper beryllium, A Sharma and D Datta and R Balasubramaniam, COMPUTATIONAL MATERIALS SCIENCE, 145, 208-223 (2018). (DOI: 10.1016/j.commatsci.2018.01.011)

Flow behaviors of nanofluids in parallel-plate nanochannels influenced by the dynamics of nanoparticles, ZQ Zhang and LS Yuan and Z Liu and GG Cheng and HF Ye and JN Ding, COMPUTATIONAL MATERIALS SCIENCE, 145, 184-190 (2018). (DOI: 10.1016/j.commatsci.2017.12.055)

Size effect on melting temperatures of alumina nanocrystals: Molecular dynamics simulations and thermodynamic modeling, N Joshi and N Mathur and T Mane and D Sundaram, COMPUTATIONAL MATERIALS SCIENCE, 145, 140-153 (2018). (DOI: 10.1016/j.commatsci.2017.12.064)

Atomistic simulation of initial stages of iron corrosion in pure water using reactive molecular dynamics, H DorMohammadi and Q Pang and L Arnadottir and OB Isgor, COMPUTATIONAL MATERIALS SCIENCE, 145, 126-133 (2018). (DOI: 10.1016/j.commatsci.2017.12.044)

The effect of surface step and twin boundary on deformation twinning in nanoscale metallic systems, R Bejaud and J Durinck and S Brochard, COMPUTATIONAL MATERIALS SCIENCE, 145, 116-125 (2018). (DOI: 10.1016/j.commatsci.2017.12.035)

Dislocation-based strengthening mechanisms in metal-matrix nanocomposites: a molecular dynamics study of the influence of reinforcement shape in the Al-Si system, ZB Zhang and HM Urbassek, COMPUTATIONAL MATERIALS SCIENCE, 145, 109-115 (2018). (DOI: 10.1016/j.commatsci.2017.12.063)

Defect and damage evolution during spallation of single crystal Al: Comparison between molecular dynamics and quasi-coarse-grained dynamics simulations, G Agarwal and AM Dongare, COMPUTATIONAL MATERIALS SCIENCE, 145, 68-79 (2018). (DOI: 10.1016/j.commatsci.2017.12.032)

Molecular dynamics study of bimodal nanotwinned Cu with a composite structure, F Zhang and JQ Zhou, COMPUTATIONAL MATERIALS SCIENCE, 145, 60-67 (2018). (DOI: 10.1016/j.commatsci.2017.12.060)

Shock-driven formation of covalently bound carbon nanoparticles from ion collisions with clusters of C-60 fullerenes, R Delaunay and M Gatchell and A Mika and A Domaracka and L Adoui and H Zettergren and H Cederquist and P Rousseau and BA Huber, CARBON, 129, 766-774 (2018). (DOI: 10.1016/j.carbon.2017.12.079)

Highly efficient water desalination in carbon nanocones, W Li and WS Wang and YN Zhang and YG Yan and P Kral and J Zhang, CARBON, 129, 374-379 (2018). (DOI: 10.1016/j.carbon.2017.12.039)

Role of nanoscale Cu/Ta interfaces on the shock compression and spall failure of nanocrystalline Cu/Ta systems at the atomic scales, J Chen and MA Tschopp and AM Dongare, JOURNAL OF MATERIALS SCIENCE, 53, 5745-5765 (2018). (DOI: 10.1007/s10853-017-1879-7)

Shock compression of Cu (x) Zr100-x metallic glasses from molecular dynamics simulations, P Wen and B Demaske and DE Spearot and SR Phillpot, JOURNAL OF MATERIALS SCIENCE, 53, 5719-5732 (2018). (DOI: 10.1007/s10853-017-1666-5)

Role of grain boundaries in determining strength and plastic deformation of yttria-stabilized tetragonal zirconia bicrystals, N Zhang and MA Zaeem, JOURNAL OF MATERIALS SCIENCE, 53, 5706-5718 (2018). (DOI: 10.1007/s10853-017-1595-3)

Deformation response of grain boundary networks at high temperature, L Smith and D Farkas, JOURNAL OF MATERIALS SCIENCE, 53, 5696-5705 (2018). (DOI: 10.1007/s10853-017-1760-8)

Uniaxial deformation of face-centered-cubic(Ni)-ordered B2(NiAl) bicrystals: atomistic mechanisms near a Kurdjumov-Sachs interface, D Choudhuri and R Banerjee and SG Srinivasan, JOURNAL OF MATERIALS SCIENCE, 53, 5684-5695 (2018). (DOI: 10.1007/s10853-017-1937-1)

Electrohydrodynamics in nanochannels coated by mixed polymer brushes: effects of electric field strength and solvent quality, QQ Cao and X Tian and H You, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 035003 (2018). (DOI: 10.1088/1361-651X/aaa6a1)

Crack propagation in silica from reactive classical molecular dynamics simulations, JM Rimsza and RE Jones and LJ Criscenti, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 101, 1488-1499 (2018). (DOI: 10.1111/jace.15292)

Segregation energy of the hydrogen at Ni Sigma 3 grain boundaries: some implications of the atomic volume and the interstitial self-stress, A Hallil and A Metsue and A Oudriss and J Bouhattate and X Feaugas, JOURNAL OF MATERIALS SCIENCE, 53, 5356-5363 (2018). (DOI: 10.1007/s10853-017-1941-5)

Atomistic scale nanoscratching behavior of monocrystalline Cu influenced by water film in CMP process, JQ Shi and J Chen and L Fang and K Sun and JP Sun and J Han, APPLIED SURFACE SCIENCE, 435, 983-992 (2018). (DOI: 10.1016/j.apsusc.2017.11.199)

Molecular dynamics simulations with electronic stopping can reproduce experimental sputtering yields of metals impacted by large cluster ions, JT Tian and W Zhou and QJ Feng and J Zheng, APPLIED SURFACE SCIENCE, 435, 65-71 (2018). (DOI: 10.1016/j.apsusc.2017.11.080)

Gibbs Adsorption Impact on a Nanodroplet Shape: Modification of Young- Laplace Equation, M Isaiev and S Burian and L Bulavin and W Chaze and M Gradeck and G Castanet and S Merabia and P Keblinski and K Termentzidis, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 3176-3183 (2018). (DOI: 10.1021/acs.jpcb.7b12358)

Composition Dependence of Water Permeation Across Multicomponent Gel- Phase Bilayers, R Hartkamp and TC Moore and CR Iacovella and MA Thompson and PA Bulsara and DJ Moore and C McCabe, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 3113-3123 (2018). (DOI: 10.1021/acs.jpcb.8b00747)

Effects of Thickness and Adsorption of Airborne Hydrocarbons on Wetting Properties of MoS2: An Atomistic Simulation Study, M Khalkhali and H Zhang and QX Liu, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 6737-6747 (2018). (DOI: 10.1021/acs.jpcc.8b00481)

Simulation of Gas- and Liquid-Phase Layer-By-Layer Deposition of Metal Oxides by Coarse-Grained Modeling, KS Brown and C Saggese and BP Le Monnier and F Heroguel and JS Luterbacher, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 6713-6720 (2018). (DOI: 10.1021/acs.jpcc.8b00197)

Molecular Dynamics Exploration of Ordered-to-Disordered Surface Structures of Biomimetic Hydroxyapatite Nanoparticles, CQ Xie and ZY Xue and HJ Gu and CF Hu and ML Yang and X Wang and DG Xu, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 6691-6703 (2018). (DOI: 10.1021/acs.jpcc.8b00178)

Surface, Density, and Temperature Effects on the Water Diffusion and Structure Inside Narrow Nanotubes, MH Kohler and JR Bordin, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 6684-6690 (2018). (DOI: 10.1021/acs.jpcc.8b00112)

Evidence of thermal transport anisotropy in stable glasses of vapor deposited organic molecules, J Rafols-Ribe and R Dettori and P Ferrando-Villalba and M Gonzalez-Silveira and L Abad and AF Lopeandia and L Colombo and J Rodriguez-Viejo, PHYSICAL REVIEW MATERIALS, 2, 035603 (2018). (DOI: 10.1103/PhysRevMaterials.2.035603)

Unsupervised Calculation of Free Energy Barriers in Large Crystalline Systems, TD Swinburne and MC Marinica, PHYSICAL REVIEW LETTERS, 120, 135503 (2018). (DOI: 10.1103/PhysRevLett.120.135503)

Equilibration and analysis of first-principles molecular dynamics simulations of water, W Dawson and F Gygi, JOURNAL OF CHEMICAL PHYSICS, 148, 124501 (2018). (DOI: 10.1063/1.5018116)

Tailoring the mechanical properties by molecular integration of flexible and stiff polymer networks, HX Wan and JX Shen and NS Gao and J Liu and YY Gao and LQ Zhang, SOFT MATTER, 14, 2379-2390 (2018). (DOI: 10.1039/c7sm02282d)

Structural evolution and stability of non-crosslinked fiber networks with inter-fiber adhesion, RC Picu and A Sengab, SOFT MATTER, 14, 2254-2266 (2018). (DOI: 10.1039/c7sm02555f)

The molecular mechanism of the inhibition effects of PVCaps on the growth of sI hydrate: an unstable adsorption mechanism, JF Xu and LW Li and JX Liu and XP Wang and YG Yan and J Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 8326-8332 (2018). (DOI: 10.1039/c8cp00010g)

Molecular dynamics simulation on the mechanical properties of natural- rubber-graft-rigid-polymer/rigid-polymer systems, M Wei and PX Xu and YZ Yuan and XH Tian and JY Sun and JP Lin, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 8228-8240 (2018). (DOI: 10.1039/c7cp07807b)

Charge driven lateral structural evolution of ions in electric double layer capacitors strongly correlates with differential capacitance, JL Ma and QQ Meng and J Fan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 8054-8063 (2018). (DOI: 10.1039/c7cp08075a)

Effect of pressure on beta relaxation in La60Ni15Al25 metallic glass, HY Xu and HW Sheng and MZ Li, JOURNAL OF APPLIED PHYSICS, 123, 125108 (2018). (DOI: 10.1063/1.5021383)

Thermal conductivity of ternary III-V semiconductor alloys: The role of mass difference and long-range order, S Mei and I Knezevic, JOURNAL OF APPLIED PHYSICS, 123, 125103 (2018). (DOI: 10.1063/1.5008262)

Yielding of a model glass former: An interpretation with an effective system of icosahedra, R Pinney and TB Liverpool and CP Royall, PHYSICAL REVIEW E, 97, 032609 (2018). (DOI: 10.1103/PhysRevE.97.032609)

Design of high-strength refractory complex solid-solution alloys, P Singh and A Sharma and AV Smirnov and MS Diallo and PK Ray and G Balasubramanian and DD Johnson, NPJ COMPUTATIONAL MATERIALS, 4, UNSP 16 (2018). (DOI: 10.1038/s41524-018-0072-0)

Molecular dynamics study of competing hydrogen bonding interactions in multicomponent diffusion in polyurethanes, MJ Varady and CK Knox and JB Cabalo and SA Bringuier and TP Pearl and RH Lambeth and BA Mantooth, POLYMER, 140, 140-149 (2018). (DOI: 10.1016/j.polymer.2018.02.039)

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Graphene-Graphene Interactions: Friction, Superlubricity, and Exfoliation, RC Sinclair and JL Suter and PV Coveney, ADVANCED MATERIALS, 30, 1705791 (2018). (DOI: 10.1002/adma.201705791)

Theory and Simulation of Attractive Nanoparticle Transport in Polymer Melts, U Yamamoto and JMY Carrillo and V Bocharova and AP Sokolov and BG Sumpter and KS Schweizer, MACROMOLECULES, 51, 2258-2267 (2018). (DOI: 10.1021/acs.macromol.7b02694)

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Structure and Mobility of Dissociated Vacancies at Twist Grain Boundaries and Screw Dislocations in Ionic Rocksalt Compounds, K Kolluri and EM Saez and BP Uberuaga, CHEMISTRY OF MATERIALS, 30, 1980-1988 (2018). (DOI: 10.1021/acs.chemmater.7b05172)

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Effects of Structural and Energetic Disorders on Charge Transports in Crystal and Amorphous Organic Layers, F Suzuki and S Kubo and T Fukushima and H Kaji, SCIENTIFIC REPORTS, 8, 5203 (2018). (DOI: 10.1038/s41598-018-23204-w)

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Transport Properties of Shale Gas in Relation to Kerogen Porosity, M Vasileiadis and LD Peristeras and KD Papavasileiou and IG Economou, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 6166-6177 (2018). (DOI: 10.1021/acs.jpcc.8b00162)

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Comparison of Siliceous Zeolite Potentials from the Perspective of Infrared Spectroscopy, J Guo and KD Hammond, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 6093-6102 (2018). (DOI: 10.1021/acs.jpcc.7b12491)

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Probing the shear modulus of two-dimensional multiplanar nanostructures and heterostructures, T Mukhopadhyay and A Mahata and S Adhikari and MA Zaeem, NANOSCALE, 10, 5280-5294 (2018). (DOI: 10.1039/c7nr07261a)

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Cavitation transition in the energy landscape: Distinct tensile yielding behavior in strongly and weakly attractive systems, YE Altabet and AL Fenley and FH Stillinger and PG Debenedetti, JOURNAL OF CHEMICAL PHYSICS, 148, 114501 (2018). (DOI: 10.1063/1.5019274)

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Investigation of impact and spreading of molten nanosized gold droplets on solid surfaces, DZ Shen and GS Zou and L Liu and AP Wu and WW Duley and YN Zhou, APPLIED OPTICS, 57, 2080-2086 (2018). (DOI: 10.1364/AO.57.002080)

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Implanted neural network potentials: Application to Li-Si alloys, B Onat and ED Cubuk and BD Malone and E Kaxiras, PHYSICAL REVIEW B, 97, 094106 (2018). (DOI: 10.1103/PhysRevB.97.094106)

Molecular origins of anisotropic shock propagation in crystalline and amorphous polyethylene, TC O’Connor and RM Elder and YR Sliozberg and TW Sirk and JW Andzelm and MO Robbins, PHYSICAL REVIEW MATERIALS, 2, 035601 (2018). (DOI: 10.1103/PhysRevMaterials.2.035601)

Molecular dynamics based simulations to study the fracture strength of monolayer graphene oxide, A Verma and A Parashar, NANOTECHNOLOGY, 29, 115706 (2018). (DOI: 10.1088/1361-6528/aaa8bb)

Reactive Dynamics Simulation Study on the Pyrolysis of Polymer Precursors To Generate Amorphous Silicon Oxycarbide Structures, HF Gao and HJ Wang and ZH Zhao and M Niu and L Su and Y Wei, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 5767-5773 (2018). (DOI: 10.1021/acs.jpcc.7b12287)

Quantitative Predictions of Molecular Diffusion in Binary Mixed-Linker Zeolitic Imidazolate Frameworks Using Molecular Simulations, RJ Verploegh and Y Wu and SE Boulfelfel and DS Sholl, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 5627-5638 (2018). (DOI: 10.1021/acs.jpcc.8b00781)

Chemical Physics at Interfaces within a Refrigerant-Lubricated Contact: From Electronic Structure to Large-Scale Molecular, S Tromp and L Joly and M Cobian and N Fillot, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 5420-5429 (2018). (DOI: 10.1021/acs.jpcc.7b11267)

Coal ash fusion properties from molecular dynamics simulation: the role of calcium oxide, X Dai and J Bai and Q Huang and Z Liu and XJ Bai and CT Lin and W Li and WP Guo and XD Wen and SY Du, FUEL, 216, 760-767 (2018). (DOI: 10.1016/j.fuel.2017.12.048)

Molecular dynamics study on threshold displacement energies in Fe-Cr alloys, JW Fu and WY Ding and MJ Zheng and XD Mao, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 419, 1-7 (2018). (DOI: 10.1016/j.nimb.2018.01.015)

The effect of rare earth element segregation on grain boundary energy and mobility in magnesium and ensuing texture weakening, CD Barrett and A Imandoust and H El Kadiri, SCRIPTA MATERIALIA, 146, 46-50 (2018). (DOI: 10.1016/j.scriptamat.2017.11.004)

Strained single-layer C2N membrane for efficient seawater desalination via forward osmosis: A molecular dynamics study, B Liu and AWK Law and K Zhou, JOURNAL OF MEMBRANE SCIENCE, 550, 554-562 (2018). (DOI: 10.1016/j.memsci.2017.10.067)

Enhanced hydrophilicity and water-permeating of functionalized graphene-oxide nanopores: Molecular dynamics simulations, TF Yu and ZJ Xu and SY Liu and H Liu and XN Yang, JOURNAL OF MEMBRANE SCIENCE, 550, 510-517 (2018). (DOI: 10.1016/j.memsci.2017.10.060)

Capillary condensation and capillary pressure of methane in carbon nanopores: Molecular Dynamics simulations of nanoconfinement effects, M Sedghi and M Pini, FLUID PHASE EQUILIBRIA, 459, 196-207 (2018). (DOI: 10.1016/j.fluid.2017.12.017)

Catastrophic depolymerization of microtubules driven by subunit shape change, JA Bollinger and MJ Stevens, SOFT MATTER, 14, 1748-1752 (2018). (DOI: 10.1039/c7sm02033c)

Lattice induced crystallization of nanodroplets: the role of finite- size effects and substrate properties in controlling polymorphism, J Lam and JF Lutsko, NANOSCALE, 10, 4921-4926 (2018). (DOI: 10.1039/c7nr08705e)

An intrinsic energy conversion mechanism via telescopic extension and retraction of concentric carbon nanotubes, ZR Guo and HW Zhang and JX Li and JT Leng and YY Zhang and TC Chang, NANOSCALE, 10, 4897-4903 (2018). (DOI: 10.1039/c7nr07971k)

Synergistic interfacial effects of ionic liquids as sizing agents and surface modified carbon fibers, DJ Eyckens and L Servinis and C Scheffler and E Wolfel and B Demir and TR Walsh and LC Henderson, JOURNAL OF MATERIALS CHEMISTRY A, 6, 4504-4514 (2018). (DOI: 10.1039/c7ta10516a)

Structural Ordering of Molybdenum Disulfide Studied via Reactive Molecular Dynamics Simulations, P Nicolini and R Capozza and P Restuccia and T Polcar, ACS APPLIED MATERIALS & INTERFACES, 10, 8937-8946 (2018). (DOI: 10.1021/acsami.7b17960)

Engineering single-polymer micelle shape using nonuniform spontaneous surface curvature, B Moths and TA Witten, PHYSICAL REVIEW E, 97, 032505 (2018). (DOI: 10.1103/PhysRevE.97.032505)

Inverse design of multicomponent assemblies, WD Pineros and BA Lindquist and RB Jadrich and TM Truskett, JOURNAL OF CHEMICAL PHYSICS, 148, 104509 (2018). (DOI: 10.1063/1.5021648)

Quantum theory of multiscale coarse-graining, YN Han and J Jin and JW Wagner and GA Voth, JOURNAL OF CHEMICAL PHYSICS, 148, 102335 (2018). (DOI: 10.1063/1.5010270)

Molecular Dynamics Study of Hydrophilic Sphalerite (110) Surface as Modified by Normal and Branched Butylthiols, MH Anvari and QX Liu and ZH Xu and P Choi, LANGMUIR, 34, 3363-3373 (2018). (DOI: 10.1021/acs.langmuir.7b04303)

Reduced Thermal Transport in the Graphene/MoS2/Graphene Heterostructure: A Comparison with Freestanding Monolayers, S Srinivasan and G Balasubramanian, LANGMUIR, 34, 3326-3335 (2018). (DOI: 10.1021/acs.langmuir.7b03974)

Coupling of Nanoparticle Dynamics to Polymer Center-of-Mass Motion in Semidilute Polymer Solutions, RJ Chen and R Poling-Skutvik and A Nikoubashman and MP Howard and JC Conrad and JC Palmer, MACROMOLECULES, 51, 1865-1872 (2018). (DOI: 10.1021/acs.macromol.7b02441)

Molecular Simulation of Thermoplastic Polyurethanes under Large Tensile Deformation, SZ Zhu and N Lempesis and PJ in ‘t Veld and GC Rutledge, MACROMOLECULES, 51, 1850-1864 (2018). (DOI: 10.1021/acs.macromol.7b02367)

Molecular Modeling of Cross-Linked Polymers with Complex Cure Pathways: A Case Study of Bismaleimide Resins, MS Radue and V Varshney and JW Baur and AK Roy and GM Odegard, MACROMOLECULES, 51, 1830-1840 (2018). (DOI: 10.1021/acs.macromol.7b01979)

Chain Network: Key to the Ductile Behavior of Polymer Glasses, ZN Liu and XX Li and YX Zheng and SQ Wang and M Tsige, MACROMOLECULES, 51, 1666-1673 (2018). (DOI: 10.1021/acs.macromol.7b01764)

Resolving Point Defects in the Hydration Structure of Calcite (10.4) with Three-Dimensional Atomic Force Microscopy, H Songen and B Reischl and K Miyata and R Bechstein and P Raiteri and AL Rohl and JD Gale and T Fukuma and A Kuhnle, PHYSICAL REVIEW LETTERS, 120, 116101 (2018). (DOI: 10.1103/PhysRevLett.120.116101)

Polyelectrolyte brush bilayers in weak interpenetration regime: Scaling theory and molecular dynamics simulations, PR Desai and S Sinha and S Das, PHYSICAL REVIEW E, 97, 032503 (2018). (DOI: 10.1103/PhysRevE.97.032503)

Contributions of different degrees of freedom to thermal transport in the C-60 molecular crystal, S Kumar and C Shao and S Lu and AJH McGaughey, PHYSICAL REVIEW B, 97, 104303 (2018). (DOI: 10.1103/PhysRevB.97.104303)

Sensitivity of electrospray molecular dynamics simulations to long- range Coulomb interaction models, NA Mehta and DA Levin, PHYSICAL REVIEW E, 97, 033306 (2018). (DOI: 10.1103/PhysRevE.97.033306)

Molecular dynamics simulation of the coalescence and melting process of Au and Cu nano-clusters, C Gang and WC Jie and Z Peng, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 32, 1850061 (2018). (DOI: 10.1142/S0217979218500613)

Atomistic mechanism of graphene growth on a SiC substrate: Large-scale molecular dynamics simulations based on a new charge-transfer bond-order type potential, S Takamoto and T Yamasaki and J Nara and T Ohno and C Kaneta and A Hatano and S Izumi, PHYSICAL REVIEW B, 97, 125411 (2018). (DOI: 10.1103/PhysRevB.97.125411)

Profilin reduces aggregation and phase separation of huntingtin N-terminal fragments by preferentially binding to soluble monomers and oligomers, AE Posey and KM Ruff and TS Harmon and SL Crick and AM Li and MI Diamond and RV Pappu, JOURNAL OF BIOLOGICAL CHEMISTRY, 293, 3734-3746 (2018). (DOI: 10.1074/jbc.RA117.000357)

Effect of Inorganic Salt Contaminants on the Dissolution of Kaolinite Basal Surfaces in Alkali Media: A Molecular Dynamics Study, ZN Khorshidi and XL Tan and Q Liu and P Choi, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 4937-4944 (2018). (DOI: 10.1021/acs.jpcc.7b12581)

Predicting Ion Association in Sodium Electrolytes: A Transferrable Model for Investigating Glymes, K Li and SRG Kankanamge and TK Weldeghiorghis and R Jorn and DG Kuroda and R Kumar, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 4747-4756 (2018). (DOI: 10.1021/acs.jpcc.7b09995)

Elastic fields, dipole tensors, and interaction between self- interstitial atom defects in bcc transition metals, SL Dudarev and PW Ma, PHYSICAL REVIEW MATERIALS, 2, 033602 (2018). (DOI: 10.1103/PhysRevMaterials.2.033602)

Addressing the temperature transferability of structure based coarse graining models, D Rosenberger and NFA van der Vegt, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 6617-6628 (2018). (DOI: 10.1039/c7cp08246k)

Microscopic Origins of Poor Crystallinity in the Synthesis of Covalent Organic Framework COF-5, V Nguyen and M Grunwald, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 140, 3306-3311 (2018). (DOI: 10.1021/jacs.7b12529)

Formation of Methane Hydrate in the Presence of Natural and Synthetic Nanoparticles, SJ Cox and DJF Taylor and TGA Youngs and AK Soper and TS Totton and RG Chapman and M Arjmandi and MG Hodges and NT Skipper and A Michaelides, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 140, 3277-3284 (2018). (DOI: 10.1021/jacs.7b12050)

Efficient selection methods for black phosphorene nanoribbons, N Wei and Y Chen and YY Zhang and C Zhou and XL Hao and K Xu and K Cai and JG Chen, NANOSCALE, 10, 4385-4390 (2018). (DOI: 10.1039/c7nr08311d)

Monolayer and bilayer polyaniline C3N: two-dimensional semiconductors with high thermal conductivity, Y Hong and JC Zhang and XC Zeng, NANOSCALE, 10, 4301-4310 (2018). (DOI: 10.1039/c7nr08458g)

Acetate ion and its interesting solvation shell structure and dynamics, XL Zhang and R Kumar and DG Kuroda, JOURNAL OF CHEMICAL PHYSICS, 148, 094506 (2018). (DOI: 10.1063/1.5019363)

Effect of a core-softened O-O interatomic interaction on the shock compression of fused silica, S Izvekov and NS Weingarten and EFC Byrd, JOURNAL OF CHEMICAL PHYSICS, 148, 094504 (2018). (DOI: 10.1063/1.5017586)

Experimental determination of configurational entropy in a two- dimensional liquid under random pinning, I Williams and F Turci and JE Hallett and P Crowther and C Cammarota and G Biroli and CP Royall, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 094003 (2018). (DOI: 10.1088/1361-648X/aaa869)

Thermal conductivity anisotropy in nanostructures and nanostructured materials, K Termentzidis, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 51, 094003 (2018). (DOI: 10.1088/1361-6463/aaa82e)

Structural and chemical orders in Ni64.5Zr35.5 metallic glass by molecular dynamics simulation, L Tang and TQ Wen and N Wang and Y Sun and F Zhang and ZJ Yang and KM Ho and CZ Wang, PHYSICAL REVIEW MATERIALS, 2, 033601 (2018). (DOI: 10.1103/PhysRevMaterials.2.033601)

Molecular mechanism of melting of a helical polymer crystal: Role of conformational order, packing and mobility of polymers, R Cheerla and M Krishnan, CHEMICAL PHYSICS, 502, 50-59 (2018). (DOI: 10.1016/j.chemphys.2018.01.005)

Molecular dynamics study on permeability of water in graphene-carbon nanotube hybrid structure, ZQ Zhang and C Li and HL Liu and DH Ge and GG Cheng and JN Ding, ACTA PHYSICA SINICA, 67, 056102 (2018). (DOI: 10.7498/aps.67.20172424)

Local yield stress statistics in model amorphous solids, A Barbot and M Lerbinger and A Hernandez-Garcia and R Garcia-Garcia and ML Falk and D Vandembroucq and S Patinet, PHYSICAL REVIEW E, 97, 033001 (2018). (DOI: 10.1103/PhysRevE.97.033001)

Shock compression of strongly correlated oxides: A liquid-regime equation of state for cerium(IV) oxide, PF Weck and KR Cochrane and S Root and JMD Lane and L Shulenburger and JH Carpenter and T Sjostrom and TR Mattsson and TJ Vogler, PHYSICAL REVIEW B, 97, 125106 (2018). (DOI: 10.1103/PhysRevB.97.125106)

MD-based computational design of new engineered Ni-based nanocatalysts: An in-depth study of the underlying mechanism, A Kardani and B Mehrafrooz and A Montazeri, EUROPEAN PHYSICAL JOURNAL PLUS, 133, 88 (2018). (DOI: 10.1140/epjp/i2018-11888-0)

The Stress-Dependent Activation Parameters for Dislocation Nucleation in Molybdenum Nanoparticles, D Chachamovitz and D Mordehai, SCIENTIFIC REPORTS, 8, 3915 (2018). (DOI: 10.1038/s41598-018-21868-y)

Mechanical responses of a-axis GaN nanowires under axial loads, RJ Wang and CY Wang and YT Feng and C Tang, NANOTECHNOLOGY, 29, 095707 (2018). (DOI: 10.1088/1361-6528/aaa64d)

Universal deformation pathways and flexural hardening of nanoscale 2D- material standing folds, H Chacham and APM Barboza and AB de Oliveira and CK de Oliveira and RJC Batista and BRA Neves, NANOTECHNOLOGY, 29, 095704 (2018). (DOI: 10.1088/1361-6528/aaa51e)

Surface Segregation of Cyclic Chains in Binary Melts of Thin Polymer Films: The Influence of Constituent Concentration, FM Gaitho and M Tsige and GT Mola and G Pellicane, POLYMERS, 10, 324 (2018). (DOI: 10.3390/polym10030324)

Anisotropic-Cyclicgraphene: A New Two-Dimensional Semiconducting Carbon Allotrope, M Mazdziarz and A Mrozek and W Kus and T Burczynski, MATERIALS, 11, 432 (2018). (DOI: 10.3390/ma11030432)

A parallel fluid-solid coupling model using LAMMPS and Palabos based on the immersed boundary method, JF Tan and TR Sinno and SL Diamond, JOURNAL OF COMPUTATIONAL SCIENCE, 25, 89-100 (2018). (DOI: 10.1016/j.jocs.2018.02.006)

Shaken and stirred: Random organization reduces viscosity and dissipation in granular suspensions, C Ness and R Mari and ME Cates, SCIENCE ADVANCES, 4, eaar3296 (2018). (DOI: 10.1126/sciadv.aar3296)

Pressure-dependent Elastic Coefficients of -HMX from Molecular Simulations, N Mathew and T Sewell, PROPELLANTS EXPLOSIVES PYROTECHNICS, 43, 223-227 (2018). (DOI: 10.1002/prep.201700286)

Small nanoparticles, surface geometry and contact forces, Y Takato and ME Benson and S Sen, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 474, 20170723 (2018). (DOI: 10.1098/rspa.2017.0723)

Vibration of carbon nanotubes with defects: order reduction methods, RB Hudson and A Sinha, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 474, 20170555 (2018). (DOI: 10.1098/rspa.2017.0555)

Non-parametric wall model and methods of identifying boundary conditions for moments in gas flow equations, M Liao and QD To and C Leonard and V Monchiet, PHYSICS OF FLUIDS, 30, 032008 (2018). (DOI: 10.1063/1.5016278)

Ionic Correlations in Random Ionomers, BR Ma and TD Nguyen and VA Pryamitsyn and MO de la Cruz, ACS NANO, 12, 2311-2318 (2018). (DOI: 10.1021/acsnano.7b07432)

Investigation of Crystalline and Amorphous Forms of Aluminum and Its Alloys: Computational Modeling and Experiment, S Shityakov and N Roewer and CY Forster and HT Tran and W Cai and JA Broscheit, NANO, 13, 1850026 (2018). (DOI: 10.1142/S1793292018500261)

Atomic-scale investigation of physical adsorption of water molecules and aggressive ions to ettringite’s surfaces, S Hajilar and B Shafei, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 513, 104-116 (2018). (DOI: 10.1016/j.jcis.2017.09.019)

BFEE: A User-Friendly Graphical Interface Facilitating Absolute Binding Free-Energy Calculations, HH Fu and JC Gumbart and HC Chen and XG Shao and WS Cai and C Chipot, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 58, 556-560 (2018). (DOI: 10.1021/acs.jcim.7b00695)

Prediction and Characterization of the Microcrystal Structures of Coal with Molecular Simulation, XM Ma and XS Dong and YP Fan, ENERGY & FUELS, 32, 3097-3107 (2018). (DOI: 10.1021/acs.energyfuels.7b03698)

Modified embedded-atom method interatomic potentials for pure Zn and Mg-Zn binary system, HS Jang and KM Kim and BJ Lee, CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 60, 200-207 (2018). (DOI: 10.1016/j.calphad.2018.01.003)

Study on optical films with AgNWs using UV laser patterning, CT Pan and TL Yang and SY Wang and CK Yen and SP Ju and CW Hung and YL Shiue, OPTICAL MATERIALS, 77, 55-66 (2018). (DOI: 10.1016/j.optmat.2018.01.016)

THz Generation and Detection by Fluorenone Based Organic Crystals, M Savoini and L Huber and H Cuppen and E Abreu and M Kubli and MJ Neugebauer and YL Duan and P Beaud and JL Xu and T Rasing and SL Johnson, ACS PHOTONICS, 5, 671-677 (2018). (DOI: 10.1021/acsphotonics.7b00792)

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Multiple relaxation modes in suspensions of colloidal particles bridged by telechelic polymers, SH Wang and RG Larson, JOURNAL OF RHEOLOGY, 62, 477-490 (2018). (DOI: 10.1122/1.4995306)

Molecular dynamics investigation of the mechanical behavior of multi- layered graphyne and its family under tensile loading, S Rouhi and H Pourmirzaagha, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 80, 299-312 (2018). (DOI: 10.1016/j.jmgm.2017.12.018)

Mechanically enhanced grain boundary structural phase transformation in Cu, M Aramfard and C Deng, ACTA MATERIALIA, 146, 304-313 (2018). (DOI: 10.1016/j.actamat.2017.12.062)

Origins and dissociation of pyramidal dislocations in magnesium and its alloys, ZG Ding and W Liu and H Sun and S Li and DL Zhang and YH Zhao and EJ Lavernia and YT Zhu, ACTA MATERIALIA, 146, 265-272 (2018). (DOI: 10.1016/j.actamat.2017.12.049)

Kinetics of self-interstitial migration in bcc and fcc transition metals, S Bukkuru and U Bhardwaj and KS Rao and ADP Rao and M Warrier and MC Valsakumar, MATERIALS RESEARCH EXPRESS, 5, 035513 (2018). (DOI: 10.1088/2053-1591/aab418)

Size Effect of Defects on the Mechanical Properties of Graphene, Y Park and S Hyun, JOURNAL OF THE KOREAN PHYSICAL SOCIETY, 72, 681-686 (2018). (DOI: 10.3938/jkps.72.681)

Density determination and simulation of Inconel 718 alloy at normal and metastable liquid states, HP Wang and CH Zheng and PF Zou and SJ Yang and L Hu and B Wei, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 34, 436-439 (2018). (DOI: 10.1016/j.jmst.2017.10.014)

Effect of Sub-T-g Annealing on the Corrosion Resistance of the Cu-Zr Amorphous Alloys, SS Shin and HK Kim and JC Lee and IM Park, ACTA METALLURGICA SINICA-ENGLISH LETTERS, 31, 273-280 (2018). (DOI: 10.1007/s40195-017-0637-9)

Nuclear quantum effects enter the mainstream, TE Markland and M Ceriotti, NATURE REVIEWS CHEMISTRY, 2, UNSP 0109 (2018). (DOI: 10.1038/s41570-017-0109)

Understanding Aqueous Dispersibility of Boron Nitride Nanosheets from H-1 Solid State NMR and Reactive Molecular Dynamics, V Arunachalam and S Vasudevan, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 4662-4669 (2018). (DOI: 10.1021/acs.jpcc.7b12288)

Anisotropic Wetting Characteristics of Water Droplets on Phosphorene: Roles of Layer and Defect Engineering, S Chen and Y Cheng and G Zhang and QX Pei and YW Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 4622-4627 (2018). (DOI: 10.1021/acs.jpcc.7b10788)

Morphology Evolution of Gradient-Alloyed CdxZn1-xSeyS1-y@ZnS Core-Shell Quantum Dots during Transmission Electron Microscopy Determination: A Route to Illustrate Strain Effects, JL Tang and S Huang and ZH Li and HB Shen and Z Lv and HZ Zhong, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 4583-4588 (2018). (DOI: 10.1021/acs.jpcc.7b12375)

Effect of Defects on the Mechanical Deformation Mechanisms of Metal Organic Framework-5: A Molecular Dynamics Investigation, B Zheng and F Fu and LL Wang and JL Wang and LF Du and HL Du, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 4300-4306 (2018). (DOI: 10.1021/acs.jpcc.7b10928)

A GPU-Accelerated Parameter Interpolation Thermodynamic Integration Free Energy Method, TJ Giese and DM York, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 1564-1582 (2018). (DOI: 10.1021/acs.jctc.7b01175)

First-Principles Parametrization of Polarizable Coarse-Grained Force Fields for Ionic Liquids, F Uhlig and J Zeman and J Smiatek and C Holm, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 1471-1486 (2018). (DOI: 10.1021/acs.jctc.7b00903)

The Importance of Cell Shape Sampling To Accurately Predict Flexibility in Metal-Organic Frameworks, SMJ Rogge and S Caroes and R Demuynck and M Waroquier and V Van Speybroeck and A Ghysels, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 1186-1197 (2018). (DOI: 10.1021/acs.jctc.7b01134)

Impacts of cone-structured interface and aperiodicity on nanoscalethermal transport in Si/Gesuperlattices, PF Ji and YM Rong and YW Zhang and Y Tang, FRONTIERS IN ENERGY, 12, 137-142 (2018). (DOI: 10.1007/s11708-018-0532-8)

On the role of weak interface in crack blunting process in nanoscale layered composites, Y Li and Q Zhou and S Zhang and P Huang and KW Xu and F Wang and TJ Lu, APPLIED SURFACE SCIENCE, 433, 957-962 (2018). (DOI: 10.1016/j.apsusc.2017.10.002)

Investigation of the interfacial properties of polyurethane/carbon nanotube hybrid composites: A molecular dynamics study, J Goclon and T Panczyk and K Winkler, APPLIED SURFACE SCIENCE, 433, 213-221 (2018). (DOI: 10.1016/j.apsusc.2017.09.192)

Insight into the Microenvironments of the Metal-Ionic Liquid Interface during Electrochemical CO2 Reduction, HK Lim and Y Kwon and HS Kim and J Jeon and YH Kim and JA Lim and BS Kim and J Choi and H Kim, ACS CATALYSIS, 8, 2420-2427 (2018). (DOI: 10.1021/acscatal.7b03777)

Molecular dynamics simulation of wetting and evaporation characteristics for sessile nanofluid nanodroplets, WL Qiang and BH Wang and Q Li and W Wang, CHEMICAL PHYSICS LETTERS, 695, 112-118 (2018). (DOI: 10.1016/j.cplett.2018.02.001)

Dynamic evolution of aluminum nanoparticle impacted by RDX slab, N Wang and J Cheng and HB Li and F Du and CH Li and JJ Hu and JH Peng, CHEMICAL PHYSICS LETTERS, 695, 79-86 (2018). (DOI: 10.1016/j.cplett.2018.02.003)

Fast water transport in graphene nanofluidic channels, Q Xie and MA Alibakhshi and SP Jiao and ZP Xu and M Hempel and J Kong and HG Park and CH Duan, NATURE NANOTECHNOLOGY, 13, 238-+ (2018). (DOI: 10.1038/s41565-017-0031-9)

Thermal conductivity of single-wall MoS2 nanotubes, SQ Li and WH Qi and SY Xiong and DQ Yu, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 124, 218 (2018). (DOI: 10.1007/s00339-018-1640-3)

Effects of high pressure on microstructure evolution and crystallization mechanisms during solidification of nickel, HT Zhang and YF Mo and RS Liu and ZA Tian and HR Liu and ZY Hou and LL Zhou and YC Liang and P Peng, MATERIALS RESEARCH EXPRESS, 5, 036507 (2018). (DOI: 10.1088/2053-1591/aab0e0)

Effect of deposition rate on melting point of copper film catalyst substrate at atomic scale, R Marimpul and I Syuhada and A Rosikhin and T Winata, MATERIALS RESEARCH EXPRESS, 5, 034003 (2018). (DOI: 10.1088/2053-1591/aab0f1)

Temperature Dependence of Volumetric and Dynamic Properties of Imidazolium-Based Ionic Liquids, F Khabaz and Y Zhang and LJ Xue and EL Quitevis and EJ Maginn and R Khare, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 2414-2424 (2018). (DOI: 10.1021/acs.jpcb.7b12236)

Atomistic and Coarse-Grained Modeling of the Adsorption of Graphene Nanoflakes at the Oil-Water Interface, VR Ardham and F Leroy, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 2396-2407 (2018). (DOI: 10.1021/acs.jpcb.7611173)

Deformation Mechanisms in Nanotwinned Tungsten Nanopillars: Effects of Coherent Twin Boundary Spacing, SZ Xu and SZ Chavoshi and YQ Su, PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS, 12, 1700399 (2018). (DOI: 10.1002/pssr.201700399)

Proliferation of twinning in hexagonal close-packed metals: Application to magnesium, D Sun and M Ponga and K Bhattacharya and M Ortiz, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 112, 368-384 (2018). (DOI: 10.1016/j.jmps.2017.12.009)

Investigation of Lubricant Transfer and Lubricant Fragmentation in a Hard Disk Drive, YW Seo and A Rosenkranz and FE Talke, TRIBOLOGY LETTERS, 66, 17 (2018). (DOI: 10.1007/s11249-017-0970-1)

Thickening Mechanisms of Polyisobutylene in Polyalphaolefin, M Len and US Ramasamy and S Lichter and A Martini, TRIBOLOGY LETTERS, 66, 5 (2018). (DOI: 10.1007/s11249-017-0960-3)

Size of the Plastic Zone Produced by Nanoscratching, IA Alhafez and CJ Ruestes and HM Urbassek, TRIBOLOGY LETTERS, 66, 20 (2018). (DOI: 10.1007/s11249-017-0967-9)

Temperature-dependent surface density of alkylthiol monolayers on gold nanocrystals, XP Liu and P Lu and H Zhai and YC Wu, MATERIALS RESEARCH EXPRESS, 5, 035001 (2018). (DOI: 10.1088/2053-1591/aaaff7)

Adhesion between a rutile surface and a polyimide: a coarse grained molecular dynamics study, A Kumar and V Sudarkodi and PV Parandekar and NK Sinha and O Prakash and NN Nair and S Basu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 035012 (2018). (DOI: 10.1088/1361-651X/aaa9e2)

Molecular investigation of the interactions of carbon dioxide and methane with kerogen: Application in enhanced shale gas recovery, M Pathak and H Huang and P Meakin and M Deo, JOURNAL OF NATURAL GAS SCIENCE AND ENGINEERING, 51, 1-8 (2018). (DOI: 10.1016/j.jngse.2017.12.021)

GAPD: a GPU-accelerated atom-based polychromatic diffraction simulation code, JC E and L Wang and S Chen and YY Zhang and SN Luo, JOURNAL OF SYNCHROTRON RADIATION, 25, 604-611 (2018). (DOI: 10.1107/S1600577517016733)

Simulation and Experimental Study on Thermal Conductivity of EMIMDEP+H2O+SWCNTs Nanofluids as a New Working Pairs, C Li and ZC Zhao and XD Zhang and TY Li, INTERNATIONAL JOURNAL OF THERMOPHYSICS, 39, 41 (2018). (DOI: 10.1007/s10765-018-2359-2)

Thermochromic halide perovskite solar cells, J Lin and ML Lai and LT Dou and CS Kley and H Chen and F Peng and JL Sun and DL Lu and SA Hawks and CL Xie and F Cui and AP Alivisatos and DT Limmer and PD Yang, NATURE MATERIALS, 17, 261-+ (2018). (DOI: 10.1038/s41563-017-0006-0)

Quantitative relations between interaction parameter, miscibility and function in organic solar cells, L Ye and HW Hu and M Ghasemi and TH Wang and BA Collins and JH Kim and K Jiang and JH Carpenter and H Li and ZK Li and T McAfee and JB Zhao and XK Chen and JLY Lai and TX Ma and JL Bredas and H Yan and H Ade, NATURE MATERIALS, 17, 253-260 (2018). (DOI: 10.1038/s41563-017-0005-1)

A multisurface constitutive model for highly cross-linked polymers with yield data obtained from molecular dynamics simulations, P Areias and N Vu-Bac and T Rabczuk, INTERNATIONAL JOURNAL OF MECHANICS AND MATERIALS IN DESIGN, 14, 21-36 (2018). (DOI: 10.1007/s10999-016-9358-x)

Water assisted liquefaction of lignocellulose biomass by ReaxFF based molecular dynamic simulations, SC Rismiller and MM Groves and M Meng and Y Dong and J Lin, FUEL, 215, 835-843 (2018). (DOI: 10.1016/j.fuel.2017.11.108)

Size effects of NiTi nanoparticle on thermally induced martensitic phase transformation, ZB Chen and SJ Qin and JX Shang and FH Wang and Y Chen, INTERMETALLICS, 94, 47-54 (2018). (DOI: 10.1016/j.intermet.2017.12.012)

Temperature and strain-rate dependent mechanical properties of single- layer borophene, ZD Sha and QX Pei and K Zhou and ZL Dong and YW Zhang, EXTREME MECHANICS LETTERS, 19, 39-45 (2018). (DOI: 10.1016/j.eml.2017.12.008)

Packing of flexible nanofibers in vesicles, GJ Zou and X Yi and WP Zhu and HJ Gao, EXTREME MECHANICS LETTERS, 19, 20-26 (2018). (DOI: 10.1016/j.eml.2017.12.003)

Crystal Growth and Atom Diffusion in (Cu)ZnTe/CdTe via Molecular Dynamics, R Aguirre and JJ Chavez and JJ Li and XW Zhou and SF Almeida and C Wolden and D Zubia, IEEE JOURNAL OF PHOTOVOLTAICS, 8, 594-599 (2018). (DOI: 10.1109/JPHOTOV.2017.2782565)

Kinetic Monte Carlo model for 1-D migration in a field of strong traps: Application to self-interstitial clusters in W-Re alloys, G Bonny and N Castin and A Bakaev and D Terentyev, COMPUTATIONAL MATERIALS SCIENCE, 144, 355-362 (2018). (DOI: 10.1016/j.commatsci.2017.12.024)

Temperature-based plastic deformation mechanism of Cu/Ag nanocomposites: A molecular dynamics study, A Kardani and A Montazeri, COMPUTATIONAL MATERIALS SCIENCE, 144, 223-231 (2018). (DOI: 10.1016/j.commatsci.2017.12.041)

Brittle-to-ductile transition in fracture of few-layered black phosphorus ribbons under uniaxial stretching, L Wang and K Cai, COMPUTATIONAL MATERIALS SCIENCE, 144, 210-215 (2018). (DOI: 10.1016/j.commatsci.2017.12.034)

Kapitza conductance of symmetric tilt grain boundaries of monolayer boron nitride, MSR Elapolu and A Tabarraei, COMPUTATIONAL MATERIALS SCIENCE, 144, 161-169 (2018). (DOI: 10.1016/j.commatsci.2017.12.019)

Effect of strain on thermal conductivity of amorphous silicon dioxide thin films: A molecular dynamics study, HQ Gu and HR Wang, COMPUTATIONAL MATERIALS SCIENCE, 144, 133-138 (2018). (DOI: 10.1016/j.commatsci.2017.12.016)

Grain size effects on indentation-induced plastic deformation and amorphization process of polycrystalline silicon, JJ Fan and J Li and ZW Huang and PH Wen and CG Bailey, COMPUTATIONAL MATERIALS SCIENCE, 144, 113-119 (2018). (DOI: 10.1016/j.commatsci.2017.12.017)

Validation of inter-atomic potential for WS2 and WSe2 crystals through assessment of thermal transport properties, A Mobaraki and A Kandemir and H Yapicioglu and O Gulseren and C Sevik, COMPUTATIONAL MATERIALS SCIENCE, 144, 92-98 (2018). (DOI: 10.1016/j.commatsci.2017.12.005)

Mechanism of intrinsic diffusion in the core of screw dislocations in FCC metals – A molecular dynamics study, S Soltani and N Abdolrahim and P Sepehrband, COMPUTATIONAL MATERIALS SCIENCE, 144, 50-55 (2018). (DOI: 10.1016/j.commatsci.2017.11.048)

Strengthening mechanisms of graphene coated copper under nanoindentation, YB Zhao and XH Peng and T Fu and XF Zhu and N Hu and C Yan, COMPUTATIONAL MATERIALS SCIENCE, 144, 42-49 (2018). (DOI: 10.1016/j.commatsci.2017.12.009)

Classical and quantum calculations of the temperature dependence of the free energy of argon, WW Xu and AP Horsfield and D Wearing and PD Lee, COMPUTATIONAL MATERIALS SCIENCE, 144, 36-41 (2018). (DOI: 10.1016/j.commatsci.2017.12.001)

A spatial decomposition parallel algorithm for a concurrent atomistic- continuum simulator and its preliminary applications, H Chen and SZ Xu and WX Li and R Ji and T Phan and LM Xiong, COMPUTATIONAL MATERIALS SCIENCE, 144, 1-10 (2018). (DOI: 10.1016/j.commatsci.2017.11.051)

Scaling of brittle failure: strength versus toughness, L Brochard and S Souguir and K Sab, INTERNATIONAL JOURNAL OF FRACTURE, 210, 153-166 (2018). (DOI: 10.1007/s10704-018-0268-9)

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Computational modeling of single-cell mechanics and cytoskeletal mechanobiology, V Rajagopal and WR Holmes and PVS Lee, WILEY INTERDISCIPLINARY REVIEWS-SYSTEMS BIOLOGY AND MEDICINE, 10, e1407 (2018). (DOI: 10.1002/wsbm.1407)

Effects of substrate surface roughness and nano/micro particle additive size on friction and wear in lubricated sliding, L Pena-Paras and HY Gao and D Maldonado-Cortes and A Vellore and P Garcia-Pineda and OE Montemayor and KL Nava and A Martini, TRIBOLOGY INTERNATIONAL, 119, 88-98 (2018). (DOI: 10.1016/j.triboint2017.09.009)

Multi-layer graphene reinforced aluminum – Manufacturing of high strength composite by friction stir alloying, S Dixit and A Mahata and DR Mahapatra and SV Kailas and K Chattopadhyaya, COMPOSITES PART B-ENGINEERING, 136, 63-71 (2018). (DOI: 10.1016/j.compositesb.2017.10.028)

A Mesoscale Model for Diffusion and Permeation of Shale Gas at Geological Depth, TX Tong and DP Cao, AICHE JOURNAL, 64, 1059-1066 (2018). (DOI: 10.1002/aic.15982)

A domain specific language for performance portable molecular dynamics algorithms, WR Saunders and J Grant and EH Muller, COMPUTER PHYSICS COMMUNICATIONS, 224, 119-135 (2018). (DOI: 10.1016/j.cpc.2017.11.006)

mdFoam plus : Advanced molecular dynamics in OpenFOAM, SM Longshaw and MK Borg and SB Ramisetti and J Zhang and DA Lockerby and DR Emerson and JM Reese, COMPUTER PHYSICS COMMUNICATIONS, 224, 1-21 (2018). (DOI: 10.1016/j.cpc.2017.09.029)

New model of ethylene glycol intercalate in smectites for XRD modelling, M Szczerba and K Ufer, APPLIED CLAY SCIENCE, 153, 113-123 (2018). (DOI: 10.1016/j.clay.2017.12.010)

A molecular dynamics study of liquid layering and thermal conductivity enhancement in nanoparticle suspensions, J Paul and AK Madhu and UB Jayadeep and CB Sobhan and GP Peterson, HEAT AND MASS TRANSFER, 54, 785-791 (2018). (DOI: 10.1007/s00231-017-2175-4)

Aqueous process intensification through enhanced oxygen mass transfer using oxygen vector: An application to cleaner leaching, S Sinha and D Mishra and A Agrawal and KK Sahu, JOURNAL OF CLEANER PRODUCTION, 176, 452-462 (2018). (DOI: 10.1016/j.jclepro.2017.12.122)

Tunable electron and phonon properties of folded single-layer molybdenum disulfide, J Peng and PW Chung and M Dubey and RR Namburu, NANO RESEARCH, 11, 1541-1553 (2018). (DOI: 10.1007/s12274-017-1770-5)

Mechanical response of two polyimides through coarse-grained molecular dynamics simulations, V Sudarkodi and K Sooraj and NN Nair and S Basu and PV Parandekar and NK Sinha and O Prakash and T Tsotsis, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 025013 (2018). (DOI: 10.1088/1361-651X/aa9ee4)

Computational study on thermal conductivity of defective carbon nanomaterials: carbon nanotubes versus graphene nanoribbons, L Cui and YD Zhang and XZ Du and GS Wei, JOURNAL OF MATERIALS SCIENCE, 53, 4242-4251 (2018). (DOI: 10.1007/s10853-017-1874-z)

Glass composites reinforced with silicon-doped carbon nanotubes, JX Lu and M Luo and BI Yakobson, CARBON, 128, 231-236 (2018). (DOI: 10.1016/j.carbon.2017.11.074)

Stability of vacancy-type defect clusters in Ni based on first- principles and molecular dynamics simulations, SJ Zhao and YW Zhang and WJ Weber, SCRIPTA MATERIALIA, 145, 71-75 (2018). (DOI: 10.1016/j.scriptamat.2017.10.003)

Deformation twinning in response to cracking in Al: An in situ TEM and molecular dynamics study, ZD Kou and YQ Yang and LX Yang and W Zhang and B Huang and X Luo, SCRIPTA MATERIALIA, 145, 28-32 (2018). (DOI: 10.1016/j.scriptamat.2017.10.013)

Molecular Dynamics Simulation of Water Confinement in Disordered Aluminosilicate Subnanopores, T Ohkubo and S Gin and M Collin and Y Iwadate, SCIENTIFIC REPORTS, 8, 3761 (2018). (DOI: 10.1038/s41598-018-22015-3)

Molecular dynamics of the halloysite nanotubes, DA Prishchenko and EV Zenkov and VV Mazurenko and RF Fakhrullin and YM Lvov and VG Mazurenko, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 5841-5849 (2018). (DOI: 10.1039/c7cp06575b)

Molecular dynamics simulations of energy dissipation and non-thermal diffusion on amorphous solid water, A Fredon and HM Cuppen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 5569-5577 (2018). (DOI: 10.1039/c7cp06136f)

Simultaneous uniaxial extensional deformation and cylindrical confinement of block copolymers using non-equilibrium molecular dynamics, GL Shebert and YL Joo, SOFT MATTER, 14, 1389-1396 (2018). (DOI: 10.1039/c7sm01889d)

Capillary waves as eigenmodes of the density correlation at liquid surfaces, J Hernandez-Munoz and E Chacon and P Tarazona, JOURNAL OF CHEMICAL PHYSICS, 148, 084702 (2018). (DOI: 10.1063/1.5020764)

Kosmotropic effect leads to LCST decrease in thermoresponsive polymer solutions, S Bharadwaj and PBS Kumar and S Komura and AP Deshpande, JOURNAL OF CHEMICAL PHYSICS, 148, 084903 (2018). (DOI: 10.1063/1.5012838)

Nanoscale Probing of Interaction in Atomically Thin Layered Materials, H Rokni and W Lu, ACS CENTRAL SCIENCE, 4, 288-297 (2018). (DOI: 10.1021/acscentsci.7b00590)

The disclosure of mesoscale behaviour of a 3d-SMM monolayer on Au(111) through a multilevel approach, GF Garcia and A Lunghi and F Totti and R Sessoli, NANOSCALE, 10, 4096-4104 (2018). (DOI: 10.1039/c7nr06320b)

Atomistic and continuum scale modeling of functionalized graphyne membranes for water desalination, M Raju and PB Govindaraju and ACT van Duin and M Ihme, NANOSCALE, 10, 3969-3980 (2018). (DOI: 10.1039/c7nr07963j)

Effect of confinement on anharmonic phonon scattering and thermal conductivity in pristine silicon nanowires, Z Rashid and LY Zhu and W Li, PHYSICAL REVIEW B, 97, 075441 (2018). (DOI: 10.1103/PhysRevB.97.075441)

Tunable thermal rectification in graphene/hexagonal boron nitride hybrid structures, XK Chen and JW Hu and XJ Wu and P Jia and ZH Peng and KQ Chen, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 51, 085103 (2018). (DOI: 10.1088/1361-6463/aaa7c2)

Lattice response to the relaxation of electronic pressure of ultrafast laser-irradiated copper and nickel nanofilms, J Zhang and XL Cheng and NL He and GQ Yan, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 085401 (2018). (DOI: 10.1088/1361-648X/aaa642)

Tuning Drop Motion by Chemical Chessboard-Patterned Surfaces: A Many- Body Dissipative Particle Dynamics Study, CS Lin and S Chen and LL Xiao and Y Liu, LANGMUIR, 34, 2708-2715 (2018). (DOI: 10.1021/acs.langmuir.7b04162)

Interpretation of the Vibrational Spectra of Glassy Polymers Using Coarse-Grained Simulations, R Milkus and C Ness and VV Palyulin and J Weber and A Lapkin and A Zaccone, MACROMOLECULES, 51, 1559-1572 (2018). (DOI: 10.1021/acs.macromol.7b02352)

Atomic Structure of Intrinsic and Electron-Irradiation-Induced Defects in MoTe2, K Elibol and T Susi and G Argentero and MRA Monazam and TJ Pennycook and JC Meyer and J Kotakoski, CHEMISTRY OF MATERIALS, 30, 1230-1238 (2018). (DOI: 10.1021/acs.chemmater.7b03760)

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Immobile defects in ferroelastic walls: Wall nucleation at defect sites, X He and EKH Salje and X Ding and J Sun, APPLIED PHYSICS LETTERS, 112, 092904 (2018). (DOI: 10.1063/1.5021542)

Local structure evolutions of metallic glasses during shear deformation investigated by computer simulations, MH Yang and JH Li and BX Liu, JOURNAL OF ALLOYS AND COMPOUNDS, 735, 1023-1030 (2018). (DOI: 10.1016/j.jallcom.2017.11.150)

Precipitation of binary quasicrystals along dislocations, ZQ Yang and LF Zhang and MF Chisholm and XZ Zhou and HQ Ye and SJ Pennycook, NATURE COMMUNICATIONS, 9, 809 (2018). (DOI: 10.1038/s41467-018-03250-8)

Closed-edged bilayer phosphorene nanoribbons producing from collapsing armchair phosphorene nanotubes, XB Liao and H Xiao and XB Lu and YL Chen and XY Shi and X Chen, NANOTECHNOLOGY, 29, 085707 (2018). (DOI: 10.1088/1361-6528/aaa52d)

Mechanical characterization of diesel soot nanoparticles: in situ compression in a transmission electron microscope and simulations, IZ Jenei and F Dassenoy and T Epicier and A Khajeh and A Martini and D Uy and H Ghaednia and A Gangopadhyay, NANOTECHNOLOGY, 29, 085703 (2018). (DOI: 10.1088/1361-6528/aaa2aa)

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Molecular-Level Recognition of Interaction Mechanism between Graphene Oxides in Solvent Media, YZ Jin and ZJ Xu and YA Guo and XN Yang, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 4063-4072 (2018). (DOI: 10.1021/acs.jpcc.7b12017)

Dynamic behavior of a rotary nanomotor in argon environments, K Cai and J Shi and JZ Yu and QH Qin, SCIENTIFIC REPORTS, 8, 3511 (2018). (DOI: 10.1038/s41598-018-21694-2)

First-Order Interfacial Transformations with a Critical Point: Breaking the Symmetry at a Symmetric Tilt Grain Boundary, SF Yang and NX Zhou and H Zheng and SP Ong and J Luo, PHYSICAL REVIEW LETTERS, 120, 085702 (2018). (DOI: 10.1103/PhysRevLett.120.085702)

Mechanical and thermal properties of grain boundary in a planar heterostructure of graphene and hexagonal boron nitride, YF Li and AR Wei and H Ye and HM Yao, NANOSCALE, 10, 3497-3508 (2018). (DOI: 10.1039/c7nr07306b)

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Self-assembly of bis-salphen compounds: from semiflexible chains to webs of nanorings, SV Pyrlin and NDM Hine and AW Kleij and MMD Ramos, SOFT MATTER, 14, 1181-1194 (2018). (DOI: 10.1039/c7sm02371e)

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Impact of screw and edge dislocations on the thermal conductivity of individual nanowires and bulk GaN: a molecular dynamics study, K Termentzidis and M Isaiev and A Salnikova and I Belabbas and D Lacroix and J Kioseoglou, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 5159-5172 (2018). (DOI: 10.1039/c7cp07821h)

Molecular dynamics simulation of a nanofluidic energy absorption system: effects of the chiral vector of carbon nanotubes, SH Ganjiani and AH Nezhad, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 5140-5148 (2018). (DOI: 10.1039/c7cp07395j)

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Structural transformations of carbon and boron nitride nanoscrolls at high impact collisions, CF Woellner and LD Machado and PAS Autreto and JM de Sousa and DS Galvao, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 4911-4916 (2018). (DOI: 10.1039/c7cp07402f)

Atomistic insights into the nanofluid transport through an ultra- confined capillary, X Wang and ZL Zhang and O Torsaeter and JY He, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 4831-4839 (2018). (DOI: 10.1039/c7cp08140e)

Solid, liquid, and interfacial properties of TiAl alloys: parameterization of a new modified embedded atom method model, ST Sun and BR Ramachandran and CD Wick, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 075002 (2018). (DOI: 10.1088/1361-648X/aaa52c)

Multimodal, pH Sensitive, and Magnetically Assisted Carrier of Doxorubicin Designed and Analyzed by Means of Computer Simulations, P Wolski and K Nieszporek and T Panczyk, LANGMUIR, 34, 2543-2550 (2018). (DOI: 10.1021/acs.langmuir.7b04211)

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Generalized thermodynamics of phase equilibria in scalar active matter, AP Solon and J Stenhammar and ME Cates and Y Kafri and J Tailleur, PHYSICAL REVIEW E, 97, 020602 (2018). (DOI: 10.1103/PhysRevE.97.020602)

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Water Diffusion Mechanism in Carbon Nanotube and Polyamide Nanocomposite Reverse Osmosis Membranes: A Possible Percolation-Hopping Mechanism, T Araki and R Cruz-Silva and S Tejima and J Ortiz-Medina and A Morelos-Gomez and K Takeuchi and T Hayashi and M Terrones and M Endo, PHYSICAL REVIEW APPLIED, 9, 024018 (2018). (DOI: 10.1103/PhysRevApplied.9.024018)

Molecular dynamics simulations of gallium nitride nanosheets under uniaxial and biaxial tensile loads, S Rouhi and H Pourmirzaagha and MO Bidgoli, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 32, 1850051 (2018). (DOI: 10.1142/S0217979218500510)

On mechanical behaviors of few-layer black phosphorus, LL Li and J Yang, SCIENTIFIC REPORTS, 8, 3227 (2018). (DOI: 10.1038/s41598-018-21633-1)

Insight into induced charges at metal surfaces and biointerfaces using a polarizable Lennard-Jones potential, IL Geada and H Ramezani-Dakhel and T Jamil and M Sulpizi and H Heinz, NATURE COMMUNICATIONS, 9, 716 (2018). (DOI: 10.1038/s41467-018-03137-8)

Stability of a stationary plane-parallel flow of a ternary fluid between two vertical plates maintained at constant different temperatures, T Lyubimova and N Lobov and V Shevtsova, EUROPEAN PHYSICAL JOURNAL E, 41, 23 (2018). (DOI: 10.1140/epje/i2018-11628-5)

Effects of electrostatic interactions on ligand dissociation kinetics, A Erbas and MO de la Cruz and JF Marko, PHYSICAL REVIEW E, 97, 022405 (2018). (DOI: 10.1103/PhysRevE.97.022405)

Role of first-neighbor geometry in the electronic and mechanical properties of atomic contacts, C Sabater and W Dednam and MR Calvo and MA Fernandez and C Untiedt and MJ Caturla, PHYSICAL REVIEW B, 97, 075418 (2018). (DOI: 10.1103/PhysRevB.97.075418)

Collapsed adhesion of carbon nanotubes on silicon substrates: continuum mechanics and atomistic simulations, XB Yuan and YS Wang, NANOTECHNOLOGY, 29, 075705 (2018). (DOI: 10.1088/1361-6528/aaa2db)

A nano continuous variable transmission system from nanotubes, K Cai and J Shi and YM Xie and QH Qin, NANOTECHNOLOGY, 29, 075707 (2018). (DOI: 10.1088/1361-6528/aaa286)

Molecular dynamics simulations of structural and melting properties of Li2SiO3, SG Ma and SC Li and T Gao and YH Shen and XJ Chen and CJ Xiao and TC Lu, CERAMICS INTERNATIONAL, 44, 3381-3387 (2018). (DOI: 10.1016/j.ceramint.2017.11.128)

Development of a Coarse-Grained Model of Collagen-Like Peptide (CLP) for Studies of CLP Triple Helix Melting, JE Condon and A Jayaraman, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 1929-1939 (2018). (DOI: 10.1021/acs.jpcb.7b10916)

Molecular Dynamics Simulations of the Oil-Detachment from the Hydroxylated Silica Surface: Effects of Surfactants, Electrostatic Interactions, and Water Flows on the Water Molecular Channel Formation, J Tang and Z Qu and JH Luo and LY He and PM Wang and P Zhang and XQ Tang and Y Pei and B Ding and BL Peng and YQ Huang, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 1905-1918 (2018). (DOI: 10.1021/acs.jpcb.7b09716)

Molecular Dynamics Simulation of Basal Spacing, Energetics, and Structure Evolution of a Kaolinite-Formamide Intercalation Complex and Their Interfacial Interaction, S Zhang and QF Liu and F Gao and BJ Teppen, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 3341-3349 (2018). (DOI: 10.1021/acs.jpcc.7b10234)

Ion Solvation and Dynamics at Solid Electrolyte Interphases: A Long Way from Bulk?, L Raguette and R Jorn, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 3219-3232 (2018). (DOI: 10.1021/acs.jpcc.7b11472)

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Molecular dynamics simulation of cyclic indentation in Fe-based amorphous alloy, HR Lashgari and C Tang and D Chu and S Li, COMPUTATIONAL MATERIALS SCIENCE, 143, 473-479 (2018). (DOI: 10.1016/j.commatsci.2017.11.045)

The cluster-plus-glue-atom models of solid solution CuNi alloys: A first-principles study, J Lu and SY Ma and XX Wang and SQ Wang, COMPUTATIONAL MATERIALS SCIENCE, 143, 439-445 (2018). (DOI: 10.1016/j.commatsci.2017.11.046)

Strain induced phase transformation in zirconium thin films, Z Islam and A Haque, COMPUTATIONAL MATERIALS SCIENCE, 143, 425-430 (2018). (DOI: 10.1016/j.commatsci.2017.11.032)

Atomistic insights into the prismatic dislocation loop on Al (100) during nanoindentation investigated by molecular dynamics, SS Jiao and WJ Tu and PG Zhang and W Zhang and LG Qin and ZM Sun and J Chen, COMPUTATIONAL MATERIALS SCIENCE, 143, 384-390 (2018). (DOI: 10.1016/j.commatsci.2017.11.031)

Crystallization behaviors and mechanical properties of carbon nanotube encapsulated copper nanowires, YG Zheng and J Sun and HF Ye and JY Zhang and HW Zhang, COMPUTATIONAL MATERIALS SCIENCE, 143, 350-359 (2018). (DOI: 10.1016/j.commatsci.2017.11.012)

Orientation dependence in nanocutting of Fe single crystals: A molecular-dynamics study, IA Alhafez and HM Urbassek, COMPUTATIONAL MATERIALS SCIENCE, 143, 286-294 (2018). (DOI: 10.1016/j.commatsci.2017.11.013)

Molecular dynamics simulation of the melting behavior of copper nanorod, JC Zhang and XY Wang and YY Zhu and TL Shi and ZR Tang and M Li and GL Liao, COMPUTATIONAL MATERIALS SCIENCE, 143, 248-254 (2018). (DOI: 10.1016/j.commatsci.2017.11.011)

Simulation of defect formation, amorphization and cluster formation processes in nc-TiN/a-Si3N4 nanocomposite under Xe irradiation, VV Uglov and IV Safronov and GE Remnev and IA Saladukhin and NT Kvasov and NN Dorozhkin and VI Shymanski, COMPUTATIONAL MATERIALS SCIENCE, 143, 143-156 (2018). (DOI: 10.1016/j.commatsci.2017.10.046)

Effects of recovery and side flow on surface generation in nano-cutting of single crystal silicon, FF Xu and FZ Fang and XD Zhang, COMPUTATIONAL MATERIALS SCIENCE, 143, 133-142 (2018). (DOI: 10.1016/j.commatsci.2017.11.002)

Effect of symmetric and asymmetric tilt grain boundaries on the tensile behaviour of bcc-Niobium, D Singh and A Parashar, COMPUTATIONAL MATERIALS SCIENCE, 143, 126-132 (2018). (DOI: 10.1016/j.commatsci.2017.11.005)

Predicted structural and mechanical properties of activated carbon by molecular simulation, PY Yang and SP Ju and SM Huang, COMPUTATIONAL MATERIALS SCIENCE, 143, 43-54 (2018). (DOI: 10.1016/j.commatsci.2017.10.051)

Molecular dynamics based simulations to study failure morphology of hydroxyl and epoxide functionalised graphene, A Verma and A Parashar, COMPUTATIONAL MATERIALS SCIENCE, 143, 15-26 (2018). (DOI: 10.1016/j.commatsci.2017.10.048)

Microstructure formation of metallic nanoglasses: Insights from molecular dynamics simulations, O Adjaoud and K Albe, ACTA MATERIALIA, 145, 322-330 (2018). (DOI: 10.1016/j.actamat.2017.12.014)

Elasticity and strength of silica aerogels: A molecular dynamics study on large volumes, W Goncalves and J Morthomas and P Chantrenne and M Perez and G Foray and CL Martin, ACTA MATERIALIA, 145, 165-174 (2018). (DOI: 10.1016/j.actamat.2017.12.005)

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Metastable phase transformation and deformation twinning induced hardening-stiffening mechanism in compression of silicon nanoparticles, Y Hong and N Zhang and MA Zaeem, ACTA MATERIALIA, 145, 8-18 (2018). (DOI: 10.1016/j.actamat.2017.11.034)

Model of directed lines for square ice with second-neighbor and third- neighbor interactions, MV Kirov, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 492, 2046-2055 (2018). (DOI: 10.1016/j.physa.2017.11.122)

Size-dependent torsional deformation of silicon nanowires, XR Zhuo and HG Beom, MATERIALS LETTERS, 213, 48-50 (2018). (DOI: 10.1016/j.matlet.2017.11.011)

A dissipative particle dynamics method for arbitrarily complex geometries, Z Li and X Bian and YH Tang and GE Karniadakis, JOURNAL OF COMPUTATIONAL PHYSICS, 355, 534-547 (2018). (DOI: 10.1016/j.jcp.2017.11.014)

A compatible high-order meshless method for the Stokes equations with applications to suspension flows, N Trask and M Maxey and XZ Hu, JOURNAL OF COMPUTATIONAL PHYSICS, 355, 310-326 (2018). (DOI: 10.1016/j.jcp.2017.10.039)

The extent of the glass transition from molecular simulation revealing an overcrank effect, F Godey and A Fleury and A Ghoufi and A Soldera, JOURNAL OF COMPUTATIONAL CHEMISTRY, 39, 255-261 (2018). (DOI: 10.1002/jcc.25069)

Chemically bound water in brown coal and impact of ambient oxidation on its characteristics, S Kim, FUEL, 214, 293-299 (2018). (DOI: 10.1016/j.fuel.2017.10.018)

Structure and Gas Transport at the Polymer-Zeolite Interface: Insights from Molecular Dynamics Simulations, RC Dutta and SK Bhatia, ACS APPLIED MATERIALS & INTERFACES, 10, 5992-6005 (2018). (DOI: 10.1021/acsami.7b17470)

An analytic investigation for the edge effect on mechanical properties of graphene nanoribbons, GR Han and JS Sun and JW Jiang, JOURNAL OF APPLIED PHYSICS, 123, 064301 (2018). (DOI: 10.1063/1.5012562)

Carbon diffusion paths and segregation at high-angle tilt grain boundaries in alpha-Fe studied by using a kinetic activation-relation technique, OA Restrepo and N Mousseau and M Trochet and F El-Mellouhi and O Bouhali and CS Becquart, PHYSICAL REVIEW B, 97, 054309 (2018). (DOI: 10.1103/PhysRevB.97.054309)

Anti-fouling graphene-based membranes for effective water desalination, DH Seo and S Pineda and YC Woo and M Xie and AT Murdock and EYM Ang and Y Jiao and MJ Park and SI Lim and M Lawn and FF Borghi and ZJ Han and S Gray and G Millar and AJ Du and HK Shon and TY Ng and K Ostrikov, NATURE COMMUNICATIONS, 9, 683 (2018). (DOI: 10.1038/s41467-018-02871-3)

Thermal conductivity of suspended few-layer MoS2, A Aiyiti and SQ Hu and CR Wang and Q Xi and ZF Cheng and MG Xia and YL Ma and JB Wu and J Guo and QL Wang and J Zhou and J Chen and XF Xu and BW Li, NANOSCALE, 10, 2727-2734 (2018). (DOI: 10.1039/c7nr07522g)

The negative Poisson’s ratio in graphene-based carbon foams, J Zhang and QL Xiong, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 4597-4605 (2018). (DOI: 10.1039/c7cp06983a)

Friction induced structural transformations of water monolayers at graphene/Cu interfaces, HF Cai and YF Guo and WL Guo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 4137-4143 (2018). (DOI: 10.1039/c7cp08035b)

Predicted detonation properties at the Chapman-Jouguet state for proposed energetic materials (MTO and MTO3N) from combined ReaxFF and quantum mechanics reactive dynamics, TT Zhou and SV Zybin and WA Goddard and T Cheng and S Naserifar and A Jaramillo-Botero and FL Huang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 3953-3969 (2018). (DOI: 10.1039/c7cp07321f)

Microstructure of Crystallizable alpha-Olefin Molecular Bottlebrushes: Isotactic and Atactic Poly(1-octadecene), CR Lopez-Barron and AH Tsou and JM Younker and AI Norman and JJ Schaefer and JR Hagadorn and JA Throckmorton, MACROMOLECULES, 51, 872-883 (2018). (DOI: 10.1021/acs.macromol.7b02524)

Molecular Simulations of the Hydration Behavior of a Zwitterion Brush Array and Its Antifouling Property in an Aqueous Environment, Y Xiang and RG Xu and YS Leng, LANGMUIR, 34, 2245-2257 (2018). (DOI: 10.1021/acs.langmuir.7b03386)

Anomalous vibrational properties in the continuum limit of glasses, M Shimada and H Mizuno and A Ikeda, PHYSICAL REVIEW E, 97, 022609 (2018). (DOI: 10.1103/PhysRevE.97.022609)

Raman spectroscopy of femtosecond multipulse irradiation of vitreous silica: Experiment and simulation, NS Shcheblanov and ME Povarnitsyn and KN Mishchik and A Tanguy, PHYSICAL REVIEW B, 97, 054106 (2018). (DOI: 10.1103/PhysRevB.97.054106)

Illustrating the Molecular Origin of Mechanical Stress in Ductile Deformation of Polymer Glasses, XX Li and JN Liu and ZN Liu and M Tsige and SQ Wang, PHYSICAL REVIEW LETTERS, 120, 077801 (2018). (DOI: 10.1103/PhysRevLett.120.077801)

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Strong anharmonic phonon scattering induced giant reduction of thermal conductivity in PbTe nanotwin boundary, YG Zhou and JY Yang and L Cheng and M Hu, PHYSICAL REVIEW B, 97, 085304 (2018). (DOI: 10.1103/PhysRevB.97.085304)

Thermal Conductivity of Graphene-hBN Superlattice Ribbons, IM Felix and LFC Pereira, SCIENTIFIC REPORTS, 8, 2737 (2018). (DOI: 10.1038/s41598-018-20997-8)

Liquid-Evaporation-Assisted Self-Folding of One-Dimensional Nanomaterials, QC Liu and BX Xu, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 3078-3090 (2018). (DOI: 10.1021/acs.jpcc.7b11260)

Multiscale Modeling of Heat Dissipation in 2D Transistors Based on Phosphorene and Silicene, HG Zhang and HY Wang and SY Xiong and HX Han and ST Volz and YX Ni, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 2641-2647 (2018). (DOI: 10.1021/acs.jpcc.7b12333)

The Importance of Phonons with Negative Phase Quotient in Disordered Solids, HR Seyf and W Lv and A Rohskopf and A Henry, SCIENTIFIC REPORTS, 8, 2627 (2018). (DOI: 10.1038/s41598-018-20704-7)

Dislocation binding as an origin for the improvement of room temperature ductility in Mg alloys, KH Kim and JH Hwang and HS Jang and JB Jeon and NJ Kim and BJ Lee, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 715, 266-275 (2018). (DOI: 10.1016/j.msea.2018.01.010)

Computational investigation of non-covalent interactions in 1-butyl 3-methylimidazolium/bis(trifluoromethylsulfonyl)imide bmimTf2N in EMD and NEMD, EG Blanco-Diaz and EA Vazquez-Montelongo and GA Cisneros and EO Castrejon-Gonzalez, JOURNAL OF CHEMICAL PHYSICS, 148, 054303 (2018). (DOI: 10.1063/1.5017987)