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Title: GPU accelerated Discrete Element Method (DEM) molecular dynamics for conservative, faceted particle simulations

Abstract

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.

Authors:
 [1];  [2];  [3];  [2];  [1];  [2];  [1];  [2];  [2]
  1. Chemical Engineering, University of Michigan, 2800 Plymouth Rd., Ann Arbor, MI 48109 (United States)
  2. (United States)
  3. Materials Science & Engineering, University of Michigan, 2300 Hayward St., Ann Arbor, MI 48109 (United States)
Publication Date:
OSTI Identifier:
22622273
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Computational Physics; Journal Volume: 334; Other Information: Copyright (c) 2017 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
97 MATHEMATICAL METHODS AND COMPUTING; ANISOTROPY; CALCULATION METHODS; COMPUTER CALCULATIONS; COMPUTERIZED SIMULATION; CRYSTALS; FRICTION; GRANULAR MATERIALS; GRAVITATION; MOLECULAR DYNAMICS METHOD; NANOPARTICLES; NANOSTRUCTURES; NUCLEATION; THERMODYNAMICS; VACANCIES

Citation Formats

Spellings, Matthew, Biointerfaces Institute, University of Michigan, 2800 Plymouth Rd., Ann Arbor, MI 48109, Marson, Ryan L., Biointerfaces Institute, University of Michigan, 2800 Plymouth Rd., Ann Arbor, MI 48109, Anderson, Joshua A., Biointerfaces Institute, University of Michigan, 2800 Plymouth Rd., Ann Arbor, MI 48109, Glotzer, Sharon C., E-mail: sglotzer@umich.edu, Materials Science & Engineering, University of Michigan, 2300 Hayward St., Ann Arbor, MI 48109, and Biointerfaces Institute, University of Michigan, 2800 Plymouth Rd., Ann Arbor, MI 48109. GPU accelerated Discrete Element Method (DEM) molecular dynamics for conservative, faceted particle simulations. United States: N. p., 2017. Web. doi:10.1016/J.JCP.2017.01.014.
Spellings, Matthew, Biointerfaces Institute, University of Michigan, 2800 Plymouth Rd., Ann Arbor, MI 48109, Marson, Ryan L., Biointerfaces Institute, University of Michigan, 2800 Plymouth Rd., Ann Arbor, MI 48109, Anderson, Joshua A., Biointerfaces Institute, University of Michigan, 2800 Plymouth Rd., Ann Arbor, MI 48109, Glotzer, Sharon C., E-mail: sglotzer@umich.edu, Materials Science & Engineering, University of Michigan, 2300 Hayward St., Ann Arbor, MI 48109, & Biointerfaces Institute, University of Michigan, 2800 Plymouth Rd., Ann Arbor, MI 48109. GPU accelerated Discrete Element Method (DEM) molecular dynamics for conservative, faceted particle simulations. United States. doi:10.1016/J.JCP.2017.01.014.
Spellings, Matthew, Biointerfaces Institute, University of Michigan, 2800 Plymouth Rd., Ann Arbor, MI 48109, Marson, Ryan L., Biointerfaces Institute, University of Michigan, 2800 Plymouth Rd., Ann Arbor, MI 48109, Anderson, Joshua A., Biointerfaces Institute, University of Michigan, 2800 Plymouth Rd., Ann Arbor, MI 48109, Glotzer, Sharon C., E-mail: sglotzer@umich.edu, Materials Science & Engineering, University of Michigan, 2300 Hayward St., Ann Arbor, MI 48109, and Biointerfaces Institute, University of Michigan, 2800 Plymouth Rd., Ann Arbor, MI 48109. Sat . "GPU accelerated Discrete Element Method (DEM) molecular dynamics for conservative, faceted particle simulations". United States. doi:10.1016/J.JCP.2017.01.014.
@article{osti_22622273,
title = {GPU accelerated Discrete Element Method (DEM) molecular dynamics for conservative, faceted particle simulations},
author = {Spellings, Matthew and Biointerfaces Institute, University of Michigan, 2800 Plymouth Rd., Ann Arbor, MI 48109 and Marson, Ryan L. and Biointerfaces Institute, University of Michigan, 2800 Plymouth Rd., Ann Arbor, MI 48109 and Anderson, Joshua A. and Biointerfaces Institute, University of Michigan, 2800 Plymouth Rd., Ann Arbor, MI 48109 and Glotzer, Sharon C., E-mail: sglotzer@umich.edu and Materials Science & Engineering, University of Michigan, 2300 Hayward St., Ann Arbor, MI 48109 and Biointerfaces Institute, University of Michigan, 2800 Plymouth Rd., Ann Arbor, MI 48109},
abstractNote = {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.},
doi = {10.1016/J.JCP.2017.01.014},
journal = {Journal of Computational Physics},
number = ,
volume = 334,
place = {United States},
year = {Sat Apr 01 00:00:00 EDT 2017},
month = {Sat Apr 01 00:00:00 EDT 2017}
}