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Thermal Decomposition of Energetic Materials by ReaxFF Reactive Molecular Dynamics

Zhang, Luzheng and Zybin, Sergey V. and van Duin, Adri C. T. and Dasgupta, Siddharth and Goddard, William A., III (2006) Thermal Decomposition of Energetic Materials by ReaxFF Reactive 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. 589-592. ISBN 0-7354-0341-4.

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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.

Item Type:Book Section
Related URLs:
URLURL TypeDescription
van Duin, Adri C. T.0000-0002-3478-4945
Dasgupta, Siddharth0000-0002-9161-7457
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2006 American Institute of Physics. Funding for this work was provided by ONR and ARO-MURI.
Funding AgencyGrant Number
Office of Naval Research (ONR)UNSPECIFIED
Army Research Office (ARO)UNSPECIFIED
Subject Keywords:decomposition; molecular dynamics method; organic compounds; explosions
Series Name:AIP Conference Proceedings
Issue or Number:845
Record Number:CaltechAUTHORS:ZHAaipcp06a
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:4776
Deposited By: Archive Administrator
Deposited On:06 Sep 2006
Last Modified:12 Dec 2019 17:06

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