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

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.

• Authors: Alejandro Strachan, Adri C T van Duin, Debashis Chakraborty, Siddharth Dasgupta, William A Goddard 3rd
• Journal: Physical review letters (Phys Rev Lett) Vol. 91 Issue 9 Pg. 098301 (Aug 29 2003) ISSN: 0031-9007 [Print] United States
• PMID: 14525217 (Publication Type: Journal Article, 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.)

Chemical References

• Aniline Compounds
• Nitrobenzenes
• nitramine
• Nitrogen Dioxide

Topics

• Aniline Compounds (chemistry)
• Computer Simulation
• Models, Chemical
• Nitrobenzenes (chemistry)
• Nitrogen Dioxide (chemistry)
• Thermodynamics