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Shock-Induced Decomposition of 1, 3, 5-triamino-2, 4, 6-trinitrobenzene: A Reactive-Force-Field Molecular Dynamics Study

Published online by Cambridge University Press:  21 April 2016

Subodh C. Tiwari ,
Ken-ichi Nomura ,
Rajiv Kalia ,
Aiichiro Nakano  and
Priya Vashishta
Subodh C. Tiwari*
Affiliation:
Collaboratory for Advanced Computing and Simulation, Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, CA 90089-0242
Ken-ichi Nomura
Affiliation:
Collaboratory for Advanced Computing and Simulation, Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, CA 90089-0242
Rajiv Kalia
Affiliation:
Collaboratory for Advanced Computing and Simulation, Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, CA 90089-0242 Department of Physics and Astronomy, Department of Computer Science, University of Southern California, Los Angeles, CA 90089-0242
Aiichiro Nakano
Affiliation:
Collaboratory for Advanced Computing and Simulation, Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, CA 90089-0242 Department of Physics and Astronomy, Department of Computer Science, University of Southern California, Los Angeles, CA 90089-0242
Priya Vashishta
Affiliation:
Collaboratory for Advanced Computing and Simulation, Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, CA 90089-0242 Department of Physics and Astronomy, Department of Computer Science, University of Southern California, Los Angeles, CA 90089-0242
*
*(Email: [email protected])
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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-1,3,4,7-terazocine (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.

Keywords

energetic materialshock loadingsimulation
Type
Articles
Information
MRS Advances , Volume 1 , Issue 17: Mechanical Behaviour and Failure of Materials , 2016 , pp. 1247 - 1253
Copyright
Copyright © Materials Research Society 2016 

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