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APS » Journals » Phys. Rev. Lett. » Volume 91 » Issue 9
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Phys. Rev. Lett. 91, 098301 (2003) [4 pages]

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

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Alejandro Strachan*, Adri C. T. van Duin, Debashis Chakraborty†, Siddharth Dasgupta, and William A. Goddard, III‡
Materials and Process Simulation Center, Beckman Institute (139-74), California Institute of Technology, Pasadena, California 91125, USA

Received 5 August 2002; published 28 August 2003

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.

© 2003 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevLett.91.098301
DOI:
10.1103/PhysRevLett.91.098301
PACS:
82.40.Fp, 47.40.Nm, 62.50.+p

*Present address: Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA.

†Present address: The Dow Chemical Company, Freeport, TX 77541, USA.

‡Author to whom correspondence should be addressed.

Electronic address: wag@wag.caltech.edu

 
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