TY - JOUR
T1 - Shock Waves in High-Energy Materials
T2 - The Initial Chemical Events in Nitramine RDX
AU - Strachan, Alejandro
AU - van Duin, Adri C.T.
AU - Chakraborty, Debashis
AU - Dasgupta, Siddharth
AU - Goddard, William A.
PY - 2003/8/28
Y1 - 2003/8/28
N2 - 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.
AB - 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.
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U2 - 10.1103/PhysRevLett.91.098301
DO - 10.1103/PhysRevLett.91.098301
M3 - Article
C2 - 14525217
AN - SCOPUS:8344220786
SN - 0031-9007
VL - 91
JO - Physical review letters
JF - Physical review letters
IS - 9
ER -