Keywords: Silver nano-particle; Graphene substrate; Molecular dynamics simulations; LAMMPS; Dimension-less aspect ratio; Confined region;
مقالات ISI (ترجمه نشده)
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Keywords: Molecular dynamics; Isotension ensemble; Isostress ensemble; Atomistic traction; LAMMPS;
Keywords: Molecular dynamics simulations; Aluminium-magnesium alloys; Multi-axial tensile deformations; LAMMPS; Dimensionless aspect ratio;
Keywords: Molecular dynamics simulations; Aluminium-Magnesium alloys; Multi-axial tensile deformations; LAMMPS; Dimensionless aspect ratio;
Keywords: Nano crystalline aluminum; LAMMPS; Nano void nucleation; Nano deformation twin; Intergranular fracture;
Keywords: Molecular dynamics; LAMMPS; Chemical reaction; Polymer simulation; Crosslinking; Amorphous system;
Keywords: ADR; Adriamycin; BD; Brownian dynamics; CG; Coarse-grained; CMC; Critical micelle concentration; CUDA; Compute unified device architecture; DDFT; Dynamic density functional theory; DFT; Density functional theory; DLS; Dynamic light scattering; DMFT; Dynam
Keywords: Ã
; Angstrom; AFM; atomic force microscopy; AMBER; Assisted Model Building and Energy Refinement R. Salomon-Ferrer, D.A. Case, R.C. Walker, An overview of the Amber biomolecular simulation package, WIREs Comput. Mol. Sci. 3 (2012) 198-210; BSA; Bovine s
Keywords: Visualization; High Performance Computing; Molecular Dynamics; Polycrystalline Structural Ceramics; LAMMPS; VTK
Keywords: Tribology; Scratch test; Smooth particle hydrodynamics; Multi-scale modeling; LAMMPS
Keywords: Diffusion coefficient; Nano-fluids; Molecular dynamics; Viscosity; LAMMPS;
Keywords: Dissipative particle dynamics; LAMMPS; GPU acceleration; Hybrid CPU/GPU; Hybrid MPI/GPU; High-performance computing;
Keywords: Extended finite element method (XFEM); Molecular dynamics; Bridging domain method; Multiscale methods; LAMMPS; Fracture
Keywords: Atomistic simulation; Coarse-graining; Scientific workflows; Polymeric liquids; LAMMPS;
Keywords: CPU; central processing unit; CUDA; compute unified device architecture; DEM; discrete element method; DPPC; dipalmitoyl-phosphatidylcholine; EMMS; energy minimization multi-scale; GPU; graphics processing unit; LAMMPS; large-scale atomic/molecular massiv
Keywords: Magnetic alignment; Alignment of easy axis; Nd–Fe–B; Pressless process (PLP); Discrete element method (DEM); LAMMPS
Keywords: Ni/YSZ cermet; AA-CG-MD method; LAMMPS; Thermal properties; Solid oxide fuel cell;
Keywords: Thermal spray coating; Molecular dynamics; Copper; Particle impact; Flattening aspect ratio; BCC; body centred cubic; CR; cooling rate; CNA; common neighbour analysis; DXA; dislocation extraction algorithm; E; activation energy; Exx; strain tensor in x, y
Mechanism of material removal during nanofinishing of aluminium in aqueous KOH: A reactive molecular dynamics simulation study
Keywords: MDS; ReaxFF; CMMRF; Nanofinishing; CMP; LAMMPS;
Student cluster competition 2017, team Northeastern University: Reproducing vectorization of the Tersoff multi-body potential on the NVIDIA V100
Keywords: Reproducibility; Molecular dynamics; Portability; CUDA; LAMMPS; Tersoff;
Student Cluster Competition 2017, team Nanyang Technological University: Reproducing vectorization of the Tersoff multi-body potential on the Intel Broadwell architecture
Keywords: Reproducibility; LAMMPS; Molecular dynamics; Tersoff potential; Vectorization;
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
Keywords: Molecular dynamics; Neutron scattering; Correlation function; LAMMPS; GROMACS; VASP;
Investigation of the interfacial properties of polyurethane/carbon nanotube hybrid composites: A molecular dynamics study
Keywords: 4,4â²-Methylene diphenyl diisocyanate; MDI; Carbon nanotubes; Poly(tetramethylene ether) glycol; PTMEG; Polytetrahydrofuran; Molecular dynamics simulations; Noncovalent functionalisation; LAMMPS; AIREBO;
Semi-flexible polymer engendered aggregation/dispersion of fullerene (C60) nano-particles: An atomistic investigation
Keywords: Semi-flexible polymer; Fullerene; Molecular dynamics simulations; LAMMPS;
A parallel fluid-solid coupling model using LAMMPS and Palabos based on the immersed boundary method
Keywords: Lattice Boltzmann method; Palabos; LAMMPS; Immersed boundary method; Parallel computing;
GPU-accelerated Tersoff potentials for massively parallel Molecular Dynamics simulations
Keywords: Tersoff; LAMMPS; GPU acceleration; Hybrid MPI/GPU; High-performance computing;
An analytical benchmark and a Mathematica program for MD codes: Testing LAMMPS on the 2nd generation Brenner potential
Keywords: REBO potentials; 2nd generation Brenner potential; LAMMPS; Benchmark; Carbon nanotubes;
Nonequilibrium free-energy calculation of solids using LAMMPS
Keywords: Nonequilibrium free-energy calculation; Molecular dynamics; LAMMPS; Reversible Scaling;
Comment on: “An improved molecular dynamics potential for the Al–O system” Computational Materials Science 53, 483 (2012)
Keywords: RFMEAM; CTIP; Variable charge; LAMMPS; Corrections; Al; O
A LAMMPS implementation of volume-temperature replica exchange molecular dynamics
Keywords: Volume and temperature replica exchange; Molecular dynamics; LAMMPS;
Strong scaling of general-purpose molecular dynamics simulations on GPUs
Keywords: Multi-GPU; Molecular dynamics; MPI/CUDA; Strong scaling; Weak scaling; Domain decomposition; LAMMPS;
Particle-scale mechanics of sand crushing in compression and shearing using DEM
Keywords: Particle crushing; Discrete element modelling; Numerical simulation; Critical state; Relative breakage; Coordination number; LAMMPS; High-performance computing; Contact number ratio;
The Flexible Rare Event Sampling Harness System (FRESHS)
Keywords: Rare event sampling; Forward Flux Sampling (FFS); Stochastic Process Rare Event Sampling (SPRES); GROMACS; LAMMPS; ESPResSo; HPC; Chemical physics;
Accelerating dissipative particle dynamics simulations on GPUs: Algorithms, numerics and applications
Keywords: DPD; CUDA; LAMMPS; Spontaneous vesicle formation;
Algorithms of GPU-enabled reactive force field (ReaxFF) molecular dynamics
Keywords: ReaxFF; GPU computing; GMD-Reax; Reactive molecular dynamics; Lammps
A LAMMPS implementation of granular mechanics: Inclusion of adhesive and microscopic friction forces
Keywords: Granular mechanics; Porous clusters; Dust collisions; Sound velocity; LAMMPS;
The fundamental structural factor in determining the glass-forming ability and mechanical behavior in the Cu-Zr metallic glasses
Keywords: LAMMPS; Amorphous materials; Microstructure;
Coding coarse grained polymer model for LAMMPS and its application to polymer crystallization
Keywords: 61.20.Ja; 61.25.H-; 61.41.+e; 68.55.am; 82.35.LrMolecular dynamics (MD); Coarse grained polymer model; LAMMPS; Polymer crystallization; Parallel computing