Shock induced decomposition and sensitivity of energetic materials by reaxFF molecular dynamics

L. Zhang, S. V. Zybin, A. C.T. Van Duin, S. Dasgupta, W. A. Goddard

Research output: Chapter in Book/Report/Conference proceedingConference contribution

8 Scopus citations

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.

Original languageEnglish (US)
Title of host publicationSHOCK COMPRESSION OF CONDENSED MATTER - 2005
Subtitle of host publicationProceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter
Pages585-588
Number of pages4
DOIs
StatePublished - Dec 1 2006
EventSHOCK COMPRESSION OF CONDENSED MATTER - 2005: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter - Baltimore, MD, United States
Duration: Jul 31 2005Aug 5 2005

Publication series

NameAIP Conference Proceedings
Volume845 I
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Other

OtherSHOCK COMPRESSION OF CONDENSED MATTER - 2005: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter
CountryUnited States
CityBaltimore, MD
Period7/31/058/5/05

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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    Zhang, L., Zybin, S. V., Van Duin, A. C. T., Dasgupta, S., & Goddard, W. A. (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 (pp. 585-588). (AIP Conference Proceedings; Vol. 845 I). https://doi.org/10.1063/1.2263390