LAMMPS integrated materials engine (LIME) for efficient automation of particle-based simulations: application to equation of state generation. (15th May 2017)

• Record Type: Journal Article
• Authors: Barnes, Brian C; Leiter, Kenneth W; Becker, Richard; Knap, Jaroslaw; Brennan, John K
• Is Part Of: Modelling and simulation in materials science and engineering. Volume 25:Number 5(2017)
• Publication Date: 2017-05-15
• Subjects: equation of state -- LAMMPS -- Python -- automation -- multiscale -- simulation; Materials -- Mathematical models -- Periodicals; Matériaux -- Modèles mathématiques -- Périodiques; Materials -- Mathematical models; Periodicals; 620.00113
• DOI: 10.1088/1361-651X/aa6e36
• Languages: English
• ISSNs: 0965-0393

Abstract

Abstract: 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.