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Shock Induced Decomposition and Sensitivity of Energetic Materials by ReaxFF Molecular Dynamics

Zhang, L. and Zybin, S. V. and van Duin, A. C. T. and Dasgupta, S. and Goddard, W. A., III (2006) Shock Induced Decomposition and Sensitivity of Energetic Materials by ReaxFF Molecular Dynamics. In: Shock compression of condensed matter--2005 : proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter : held in Baltimore, Maryland, 31 July-5 August 2005. AIP Conference Proceedings. No.845. American Institute of Physics , Melville, NY, pp. 585-588. ISBN 0-7354-0341-4.

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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, N2, 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.

Item Type:Book Section
Related URLs:
URLURL TypeDescription
van Duin, A. C. T.0000-0002-3478-4945
Dasgupta, S.0000-0002-9161-7457
Goddard, W. A., III0000-0003-0097-5716
Additional Information:© 2006 American Institute of Physics. Funding was provided by ONR and ARO MURI grants.
Funding AgencyGrant Number
Office of Naval Research (ONR)UNSPECIFIED
Army Research Office (ARO)UNSPECIFIED
Subject Keywords:shock wave effects; explosions; decomposition; sensitivity analysis; molecular dynamics method; organic compounds; detonation
Series Name:AIP Conference Proceedings
Issue or Number:845
Record Number:CaltechAUTHORS:ZHAaipcp06b
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:4781
Deposited By: Archive Administrator
Deposited On:06 Sep 2006
Last Modified:08 Nov 2021 20:20

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