Shock Waves in High-Energy Materials: The Initial Chemical Events in Nitramine RDX

Alejandro Strachan, Adri C.T. van Duin, Debashis Chakraborty, Siddharth Dasgupta, William A. Goddard

Research output: Contribution to journalArticlepeer-review

434 Scopus citations

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 ([Formula presented]) the RDX molecules decompose and react to form a variety of small molecules in very short time scales ([Formula presented]). These products are consistent with those found experimentally at longer times. For lower velocities only [Formula presented] is formed, also in agreement with experiments.

Original languageEnglish (US)
JournalPhysical review letters
Volume91
Issue number9
DOIs
StatePublished - Aug 28 2003

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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