LAMMPS integrated materials engine (LIME) for efficient automation of particle-based simulations: application to equation of state generation

被引：13

作者：

Barnes, Brian C. ^{[1
]}

Leiter, Kenneth W. ^{[2
]}

Becker, Richard ^{[1
]}

Knap, Jaroslaw ^{[2
]}

Brennan, John K. ^{[1
]}

机构：

[1] US Army Res Lab, Weap & Mat Res Directorate, Aberdeen Proving Ground, MD 21005 USA

[2] US Army Res Lab, Computat & Informat Sci Directorate, Aberdeen Proving Ground, MD 21005 USA

来源：

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING | 2017年 / 25卷 / 05期

关键词：

equation of state; LAMMPS; !text type='Python']Python[!/text; automation; multiscale; simulation; MOLECULAR-DYNAMICS SIMULATIONS; COMPUTATIONAL HOMOGENIZATION; MULTISCALE; ALGORITHMS; SCALES;

D O I：

10.1088/1361-651X/aa6e36

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We describe the development, accuracy, and efficiency of an automation package for molecular simulation, the large-scale atomic/molecular massively parallel simulator (LAMMPS) integrated materials engine (LIME). Heuristics and algorithms employed for equation of state (EOS) calculation using a particle-based model of a molecular crystal, hexahydro-1,3,5-trinitro-s-triazine (RDX), are described in detail. The simulation method for the particle-based model is energy-conserving dissipative particle dynamics, but the techniques used in LIME are generally applicable to molecular dynamics simulations with a variety of particle-based models. The newly created tool set is tested through use of its EOS data in plate impact and Taylor anvil impact continuum simulations of solid RDX. The coarse-grain model results from LIME provide an approach to bridge the scales from atomistic simulations to continuum simulations.

引用

页数：23