期刊
JOURNAL OF COMPUTATIONAL PHYSICS
卷 334, 期 -, 页码 460-467出版社
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jcp.2017.01.014
关键词
GPU; Molecular dynamics; Discrete Element Method; Anisotropy
资金
- Center for Bio-Inspired Energy Science, an Energy Frontier Research Center - US Department of Energy, Office of Science, Basic Energy Sciences [DE-SC0000989]
- National Science Foundation, Division of Materials Research Award [DMR 1409620]
- National Science Foundation, Integrative Graduate Education and Research Traineeship (IGERT) [DGE 0903629]
- University of Michigan Rackham Merit Fellowship program
- NVIDIA Corp.
Faceted shapes, such as polyhedra, are commonly found in systems of nanoscale, colloidal, and granular particles. Many interesting physical phenomena, like crystal nucleation and growth, vacancy motion, and glassy dynamics are challenging to model in these systems because they require detailed dynamical information at the individual particle level. Within the granular materials community the Discrete Element Method has been used extensively to model systems of anisotropic particles under gravity, with friction. We provide an implementation of this method intended for simulation of hard, faceted nanoparticles, with a conservative Weeks-Chandler-Andersen (WCA) interparticle potential, coupled to a thermodynamic ensemble. This method is a natural extension of classical molecular dynamics and enables rigorous thermodynamic calculations for faceted particles. (C) 2017 Elsevier Inc. All rights reserved.
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