Thermal decomposition of energetic materials by reaxFF reactive molecular dynamics

Luzheng Zhang, Sergey V. Zybin, Adri C.T. Van Duin, Siddharth Dasgupta, William A. Goddard

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

13 Scopus citations

Abstract

We report the study of thermal decomposition of 1,3,5-trinitrohexahydro-s- triazine (RDX) bonded with polyurethane (Estane) and of the bulk hydrazine by molecular dynamics (MD) simulations equipped with the reactive force field (ReaxFF). For the polymer binder explosive, the simulation results show that the thermal decomposition of RDX is affected by the presence of the polymer binder Estane. Generally, with addition of Estane the decomposition of RDX slows down. Final products including N2, H2O, CO, CO2 and intermediates NO2, NO and HONO have been identified from the thermal decomposition processes. For the bulk hydrazine, it is found that with the increase of temperature, its decomposition increases and more N2 and H2 are generated, but NH3 molecules are consumed much faster at higher temperatures. This simulation work provides us an approach to quickly test the response of various energetic materials to thermal conditions.

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
Pages589-592
Number of pages4
DOIs
StatePublished - 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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