TY - GEN
T1 - Shock induced decomposition and sensitivity of energetic materials by reaxFF molecular dynamics
AU - Zhang, L.
AU - Zybin, S. V.
AU - Van Duin, A. C.T.
AU - Dasgupta, S.
AU - Goddard, W. A.
PY - 2006
Y1 - 2006
N2 - We develop strain-driven compression-expansion technique using molecular dynamics (MD) with reactive force fields (ReaxFF) to study the impact sensitivity of energetic materials. It has been applied to simulation of 1,3,5-trinitrohexahydro-s-triazine (RDX) crystal subjected to high-rate compression typical at the detonation front. The obtained results show that at lower compression ratio x = 1-V/V0<40% only a few of RDX molecules are decomposed, while for higher compressions (x>40%) all molecules decompose very quickly. We have observed both primary and secondary reactions during the decomposition process as well as production of various intermediates (NO2, NO, HONO, OH) and final products (H2O, N 2, CO, CO2). The results of strain-driven compression-expansion modeling are in a good agreement with previous ReaxFF-MD shock simulations in RDX. Proposed approach might be useful for a quick test of sensitivity of energetic materials under conditions of high strain rate loading.
AB - We develop strain-driven compression-expansion technique using molecular dynamics (MD) with reactive force fields (ReaxFF) to study the impact sensitivity of energetic materials. It has been applied to simulation of 1,3,5-trinitrohexahydro-s-triazine (RDX) crystal subjected to high-rate compression typical at the detonation front. The obtained results show that at lower compression ratio x = 1-V/V0<40% only a few of RDX molecules are decomposed, while for higher compressions (x>40%) all molecules decompose very quickly. We have observed both primary and secondary reactions during the decomposition process as well as production of various intermediates (NO2, NO, HONO, OH) and final products (H2O, N 2, CO, CO2). The results of strain-driven compression-expansion modeling are in a good agreement with previous ReaxFF-MD shock simulations in RDX. Proposed approach might be useful for a quick test of sensitivity of energetic materials under conditions of high strain rate loading.
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U2 - 10.1063/1.2263390
DO - 10.1063/1.2263390
M3 - Conference contribution
AN - SCOPUS:33846201293
SN - 0735403414
SN - 9780735403413
T3 - AIP Conference Proceedings
SP - 585
EP - 588
BT - SHOCK COMPRESSION OF CONDENSED MATTER - 2005
T2 - SHOCK COMPRESSION OF CONDENSED MATTER - 2005: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter
Y2 - 31 July 2005 through 5 August 2005
ER -