Shock waves in high-energy materials: the initial chemical events in nitramine RDX |
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Authors: | Strachan Alejandro van Duin Adri C T Chakraborty Debashis Dasgupta Siddharth Goddard William A |
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Institution: | Materials and Process Simulation Center, Beckman Institute (139-74), California Institute of Technology, Pasadena, CA 91125, USA. |
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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. |
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