Some One-Dimensional Molecular Dynamics Simulations of Detonation

Abstract

One dimensional molecular dynamics simulations of the onset of detonation have been performed using three-body potentials which accurately reproduce the effects of endothermic bond breaking and exothermic bond recombinations. A stable detonation wave of reasonable velocity can be produced from the impact of a plate upon a stationary array of diatomic molecules. The onset of detonation has been studied using a variety of potential forms including LEPS and Tersoff potentials. Properties of the detonation front, including from velocity, reaction zone width and product distribution, have been studied as functions of barrier height, exothermicity, and other relevant potential function parameters. A model is proposed to explain the self regulating detonation front velocities observed in these simulations in terms of atomic scale kinetics. Keywords: Solid state detonations, Chemical reactions, Simulations molecular dynamics.

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Document Details

Document Type
Technical Report
Publication Date
Aug 28, 1989
Accession Number
ADA228755

Entities

People

  • C. T. White
  • Donald W. Brenner
  • Mark L. Elert

Organizations

  • United States Naval Research Laboratory

Tags

Communities of Interest

  • Ground and Sea Platforms
  • Weapons Technologies

DTIC Thesaurus Topics

  • Air Force
  • Chemical Reactions
  • Computer Simulations
  • Contracts
  • Detonation Waves
  • Diatomic Molecules
  • Dynamics
  • Governments
  • Military Research
  • Molecular Dynamics
  • Molecules
  • Simulations
  • Subatomic Particles
  • United States
  • United States Government
  • United States Naval Academy
  • Waves

Fields of Study

  • Physics

Readers

  • Combustion Dynamics and Shock Wave Physics.
  • Molecular Photonics/Laser Physics
  • Quantum Chemistry