Molecular dynamics simulations of weak detonations

Phys Rev E Stat Nonlin Soft Matter Phys. 2011 Dec;84(6 Pt 1):061122. doi: 10.1103/PhysRevE.84.061122. Epub 2011 Dec 12.

Abstract

Detonation of a three-dimensional reactive nonisotropic molecular crystal is modeled using molecular dynamics simulations. The detonation process is initiated by an impulse, followed by the creation of a stable fast reactive shock wave. The terminal shock velocity is independent of the initiation conditions. Further analysis shows supersonic propagation decoupled from the dynamics of the decomposed material left behind the shock front. The dependence of the shock velocity on crystal nonlinear compressibility resembles solitary behavior. These properties categorize the phenomena as a weak detonation. The dependence of the detonation wave on microscopic potential parameters was investigated. An increase in detonation velocity with the reaction exothermicity reaching a saturation value is observed. In all other respects the model crystal exhibits typical properties of a molecular crystal.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Anisotropy
  • Explosive Agents / chemistry*
  • Kinetics
  • Molecular Dynamics Simulation*
  • Temperature
  • Thermodynamics

Substances

  • Explosive Agents