Shock waves in high-energy materials: the initial chemical events in nitramine RDX

Phys Rev Lett. 2003 Aug 29;91(9):098301. doi: 10.1103/PhysRevLett.91.098301. Epub 2003 Aug 28.

Abstract

We extend the reactive force field ReaxFF to describe the high energy nitramine RDX and use it with molecular dynamics (MD) to study its shock-induced chemistry. We studied shock propagation via nonequilibrium MD simulations at various collision velocities. We find that for high impact velocities (>6 km/s) the RDX molecules decompose and react to form a variety of small molecules in very short time scales (<3 ps). These products are consistent with those found experimentally at longer times. For lower velocities only NO2 is formed, also in agreement with experiments.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.
  • Research Support, U.S. Gov't, P.H.S.

MeSH terms

  • Aniline Compounds / chemistry*
  • Computer Simulation
  • Models, Chemical*
  • Nitrobenzenes / chemistry*
  • Nitrogen Dioxide / chemistry
  • Thermodynamics

Substances

  • Aniline Compounds
  • Nitrobenzenes
  • nitramine
  • Nitrogen Dioxide