Molecular Dynamics Simulations of Hugoniot Relations for Poly[methyl methacrylate]

Abstract

Using classical molecular dynamics and the polymer-consistent force-field with charges from the condensed-phase optimized molecular potentials for atomic simulation studies force-field, we have calculated Hugoniot curves for the polymer, poly[methyl methacrylate] (PMMA). In this study, the Hugoniot curve was calculated using the Erpenbeck method, where we studied the sensitivity of the calculation on equilibration time, system size, and chain length care. Through this study, we determined that the calculation is relatively insensitive, where short equilibration time, small system sizes, and short chain lengths can be used to obtain shock phase behavior of PMMA.

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Document Details

Document Type
Technical Report
Publication Date
Nov 01, 2011
Accession Number
ADA556789

Entities

People

  • Betsy M. Rice
  • Edward F.C. Byrd
  • Jan Andzelm
  • Tanya L. Chantawansri

Organizations

  • United States Army Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies
  • Weapons Technologies

DTIC Thesaurus Topics

  • Alkenes
  • Chemistry
  • Computational Science
  • Density Functional Theory
  • Dynamics
  • Equations
  • Equations Of Motion
  • Experimental Data
  • High Pressure
  • Materials
  • Methacrylates
  • Molecular Dynamics
  • Molecular Mechanics Methods
  • Plastic Bonded Explosives
  • Plastic Explosives
  • Simulations
  • Specific Volume

Fields of Study

  • Materials science

Readers

  • Combustion Dynamics and Shock Wave Physics.
  • Quantum Chemistry