Shock-Induced Decomposition of 1, 3, 5-triamino-2, 4, 6-trinitrobenzene: A Reactive-Force-Field Molecular Dynamics Study
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Shock-Induced Decomposition of 1, 3, 5-triamino-2, 4, 6trinitrobenzene: A Reactive-Force-Field Molecular Dynamics Study Subodh C. Tiwari, Ken-ichi Nomura, Rajiv Kalia, Aiichiro Nakano and Priya Vashishta MRS Advances / Volume 1 / Issue 17 / January 2016, pp 1247 - 1253 DOI: 10.1557/adv.2016.278, Published online: 21 April 2016
Link to this article: http://journals.cambridge.org/abstract_S2059852116002784 How to cite this article: Subodh C. Tiwari, Ken-ichi Nomura, Rajiv Kalia, Aiichiro Nakano and Priya Vashishta (2016). Shock-Induced Decomposition of 1, 3, 5-triamino-2, 4, 6trinitrobenzene: A Reactive-Force-Field Molecular Dynamics Study. MRS Advances, 1, pp 1247-1253 doi:10.1557/adv.2016.278 Request Permissions : Click here
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MRS Advances © 2016 Materials Research Society DOI: 10.1557/adv.2016.278
Shock-Induced Decomposition of 1, 3, 5-triamino-2, 4, 6-trinitrobenzene: A ReactiveForce-Field Molecular Dynamics Study Subodh C. Tiwari1, Ken-ichi Nomura1, Rajiv Kalia1,2, Aiichiro Nakano1,2 and Priya Vashishta1,2 1
Collaboratory for Advanced Computing and Simulation, Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, CA 90089-0242 2 Department of Physics and Astronomy, Department of Computer Science, University of Southern California, Los Angeles, CA 90089-0242
ABSTRACT Shock-induced detonation simulation provides critical information about high explosive (HE) materials including sensitivity, detonation velocity and reaction pathways. Here, we report a reactive force-field molecular dynamics simulation study of shock-induced decomposition of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) crystal. A flyer acts as mechanical stimuli to induce shock in the system, which initiates chemical reactions. Reaction pathway study reveals that the detonation process of TATB is distinct from those in Octahydro-1,3,5,7-tetranitro-1,3,4,7terazocine (HMX) and 1,3,5-Trinitro-1,3,5-triazacyclohexane (RDX). Unlike the latter HE materials, N2 production in TATB occurs via three different intermolecular reaction pathways. Being an oxygen deficient HE material, a large carbon rich aggregate remains after the reaction. INTRODUCTION From space exploration to oil industry, heat and shock resistant explosives have been crucial in innumerable applications. Polyamino-polynitro-arenes provide a wide range of thermally stable and shock resistant explosives including 1,3,5-trinitrobenzene (TNB), 1,3,5-trinitrotoulene (TNT), diamino-2,4,6-trinitrobenzene (DATB), and 1,3,5-triamino-2,4,6-trinitrobenzene (TATB)1-4. Due to its thermal stability and shock resistant capability, TATB is frequently used in plastic bonded explosives such as PBX-9502, LX-17-0, and PBX-95035. Investigation of shock-induced decomposition provides essential information about chemical processes occurring during s
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