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Dynamic Transition in the Structure of an Energetic Crystal during Chemical Reactions at Shock Front Prior to Detonation

Nomura, Ken-ichi and Kalia, Rajiv K. and Nakano, Aiichiro and Vashishta, Priya and van Duin, Adri C. T. and Goddard, William A., III (2007) Dynamic Transition in the Structure of an Energetic Crystal during Chemical Reactions at Shock Front Prior to Detonation. Physical Review Letters, 99 (14). Art. No. 148303. ISSN 0031-9007. doi:10.1103/PhysRevLett.99.148303.

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Mechanical stimuli in energetic materials initiate chemical reactions at shock fronts prior to detonation. Shock sensitivity measurements provide widely varying results, and quantum-mechanical calculations are unable to handle systems large enough to describe shock structure. Recent developments in reactive force-field molecular dynamics (ReaxFF-MD) combined with advances in parallel computing have paved the way to accurately simulate reaction pathways along with the structure of shock fronts. Our multimillion-atom ReaxFF-MD simulations of l,3,5-trinitro-l,3,5-triazine (RDX) reveal that detonation is preceded by a transition from a diffuse shock front with well-ordered molecular dipoles behind it to a disordered dipole distribution behind a sharp front.

Item Type:Article
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URLURL TypeDescription
van Duin, Adri C. T.0000-0002-3478-4945
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2007 The American Physical Society. (Received 26 April 2007; published 5 October 2007) This work was partially supported by ARO, DTRA, DOE, and NSF. Simulations were performed at DOD Major Shared Resource Centers under a Challenge grant and at the University of Southern California using the 5384-processor Linux cluster at the Research Computing Facility and the 2048-processor Linux clusters at the Collaboratory for Advanced Computing and Simulations.
Funding AgencyGrant Number
Army Research Office (ARO)UNSPECIFIED
Defense Threat Reduction Agency (DTRA)UNSPECIFIED
Department of Energy (DOE)UNSPECIFIED
Issue or Number:14
Record Number:CaltechAUTHORS:NOMprl07
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:8949
Deposited By: Archive Administrator
Deposited On:08 Oct 2007
Last Modified:08 Nov 2021 20:54

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