Neighbor list collision-driven molecular dynamics simulation for nonspherical hard particles

Aleksandar Donev, Salvatore Torquato, Frank H. Stillinger

Research output: Contribution to journalArticle

Abstract

We apply the algorithm presented in the first part of this series of papers to systems of hard ellipses and ellipsoids. The theoretical machinery needed to treat such particles, including the overlap potentials, is developed in full detail. We describe an algorithm for predicting the time of collision for two moving ellipses or ellipsoids. We present performance results for our implementation of the algorithm, demonstrating that for dense systems of very aspherical ellipsoids the novel techniques of using neighbor lists and bounding sphere complexes, offer as much as two orders of magnitude improvement in efficiency over direct adaptations of traditional event-driven molecular dynamics algorithms. The practical utility of the algorithm is demonstrated by presenting several interesting physical applications, including the generation of jammed packings inside spherical containers, the study of contact force chains in jammed packings, and melting the densest-known equilibrium crystals of prolate spheroids.

Original languageEnglish (US)
Pages (from-to)765-793
Number of pages29
JournalJournal of Computational Physics
Volume202
Issue number2
DOIs
StatePublished - Jan 20 2005

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lists
Molecular dynamics
molecular dynamics
ellipsoids
collisions
Computer simulation
ellipses
simulation
prolate spheroids
machinery
containers
Machinery
Containers
Melting
melting
Crystals
crystals

ASJC Scopus subject areas

  • Computer Science Applications
  • Physics and Astronomy(all)

Cite this

Neighbor list collision-driven molecular dynamics simulation for nonspherical hard particles. / Donev, Aleksandar; Torquato, Salvatore; Stillinger, Frank H.

In: Journal of Computational Physics, Vol. 202, No. 2, 20.01.2005, p. 765-793.

Research output: Contribution to journalArticle

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