Thermal decomposition of RDX from reactive molecular dynamics

Alejandro Strachan, Edward M. Kober, Adri C.T. Van Duin, Jonas Oxgaard, William A. Goddard

Research output: Contribution to journalArticle

303 Scopus citations

Abstract

We use the recently developed reactive force field ReaxFF with molecular dynamics to study thermal induced chemistry in RDX [cyclic-[CH 2N(NO 2)] 3] at various temperatures and densities. We find that the time evolution of the potential energy can be described reasonably well with a single exponential function from which we obtain an overall characteristic time of decomposition that increases with decreasing density and shows an Arrhenius temperature dependence. These characteristic timescales are in reasonable quantitative agreement with experimental measurements in a similar energetic material, HMX [cyclic-[CH 2N(NO 2)] 4]. Our simulations show that the equilibrium population of CO and CO 2 (as well as their time evolution) depend strongly of density: at low density almost all carbon atoms form CO molecules; as the density increases larger aggregates of carbon appear leading to a C deficient gas phase and the appearance of CO 2 molecules. The equilibrium populations of N 2 and H 2O are more insensitive with respect to density and form in the early stages of the decomposition process with similar timescales.

Original languageEnglish (US)
Article number054502
JournalJournal of Chemical Physics
Volume122
Issue number5
DOIs
StatePublished - Aug 8 2005

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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