Applications of DL_POLY to modelling of mesoscopic particulate systems

J. A. Elliott, M. Benedict, M. Dutt

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

Abstract

The molecular dynamics package DL_POLY has at its heart a number of versatile and efficient dynamics algorithms that can readily be adapted to extend the application of this code well beyond the time and length scales typically associated with atomistic simulations. In order to achieve this, it is necessary to substitute the appropriate interparticle potentials and forces in place of the default functional forms in DL_POLY, which are mainly suitable for molecular systems. To facilitate this, it may be required to incorporate additional factors, into the simulation, such as velocity-dependent dissipation effects (friction), rotational degrees of freedom and non-spherosymmetric forces. In this paper, we will discuss some of the practical details of implementing these changes to DL_POLY (version 2) together with applications of discrete particle dynamics methods, such as dissipative particle dynamics (DPD) and granular dynamics (GD) (also known as the discrete or distinct element method, DEM) to particle packing in composite systems and pharmaceutical powders. We also consider how well the approach of simulating particles of arbitrary shape using rigid assemblies of fused soft spheres (each individually interacting via pairwise continuous potentials) compares to true hard-body simulations of polygonal particles.

Original languageEnglish (US)
Pages (from-to)1113-1121
Number of pages9
JournalMolecular Simulation
Volume32
Issue number12-13
DOIs
StatePublished - Dec 1 2006
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Information Systems
  • Modeling and Simulation
  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics

Keywords

  • DL_POLY
  • Discrete element method
  • Dissipative particle dynamics
  • Granular dynamics
  • Mesoscale simulation

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