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

ASJC Scopus subject areas

  • Numerical Analysis
  • Modeling and Simulation
  • Physics and Astronomy (miscellaneous)
  • Physics and Astronomy(all)
  • Computer Science Applications
  • Computational Mathematics
  • Applied Mathematics

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