@inproceedings{a943878f65de40a4a782a137f7c0abed,
title = "Shock induced decomposition and sensitivity of energetic materials by reaxFF molecular dynamics",
abstract = "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.",
keywords = "Detonation, Energetic materials, Explosive, Molecular dynamics, Sensitivity",
author = "L. Zhang and Zybin, \{S. V.\} and \{Van Duin\}, \{A. C.T.\} and S. Dasgupta and Goddard, \{W. A.\}",
year = "2006",
month = dec,
day = "1",
doi = "10.1063/1.2263390",
language = "English",
isbn = "0735403414",
series = "AIP Conference Proceedings",
pages = "585--588",
booktitle = "SHOCK COMPRESSION OF CONDENSED MATTER - 2005",
note = "SHOCK COMPRESSION OF CONDENSED MATTER - 2005: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter ; Conference date: 31-07-2005 Through 05-08-2005",
}