Avoiding Defect Nucleation during Equilibration in Molecular Dynamics Simulations with ReaxFF

Abstract

Classical molecular dynamics simulations typically require an initial equilibration phase to obtain a suitable starting configuration at the desired temperature and pressure. We have observed in various simulations of molecular crystals that, in some instances, defects spontaneously form when the reactive force field ReaxFF-lg is used. The source of defect formation is attributed to improper equilibration of the system. This technical note describes an alternate equilibration method that results in a defect-free crystal after equilibration.

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Document Details

Document Type
Technical Report
Publication Date
Apr 01, 2015
Accession Number
ADA614542

Entities

People

  • N. S. Weingarten

Organizations

  • United States Army Research Laboratory

Tags

Communities of Interest

  • Weapons Technologies

DTIC Thesaurus Topics

  • Crystal Lattices
  • Crystals
  • Density Functional Theory
  • Department Of Defense
  • Dynamics
  • Energetic Materials
  • Equations Of Motion
  • Insensitive Explosives
  • Materials
  • Military Research
  • Molecular Dynamics
  • Molecular Mechanics Methods
  • Nucleation
  • Rdx
  • Simulations
  • Thermodynamic Properties

Fields of Study

  • Physics

Readers

  • Computational Fluid Dynamics (CFD)
  • Materials Science and Engineering.
  • Systems Analysis and Design