Hostname: page-component-5d59c44645-7l5rh Total loading time: 0 Render date: 2024-02-29T18:37:15.661Z Has data issue: false hasContentIssue false

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*
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
*
Get access

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.

Type
Articles
Copyright
Copyright © Materials Research Society 2016 

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

Zeman, S., Thermochimica Acta 31 (3), 269283 (1979).Google Scholar
Zeman, S., Thermochimica Acta 216, 157168 (1993).CrossRefGoogle Scholar
Agrawal, J. P., Central European Journal of Energetic Materials 9 (3), 273290 (2012).Google Scholar
Zeman, S., Friedl, Z. and Roháč, M., Thermochimica Acta 451 (1–2), 105114 (2006).CrossRefGoogle Scholar
Dobratz, B. M., The Insensitive High Explosive Triaminotrinitrobenzene (TATB): Development and Characterization – 1888 to 1994. (Los Alamos National Laboratory, 1994).CrossRefGoogle Scholar
Makashir, P. S. and Kurian, E. M., Journal of Thermal Analysis 46 (1), 225236 (1996).CrossRefGoogle Scholar
Sharma, J., Garrett, W. L., Owens, F. J. and Vogel, V. L., The Journal of Physical Chemistry 86 (9), 16571661 (1982).CrossRefGoogle Scholar
Farber, M. and Srivastava, R. D., Combustion and Flame 42, 165171 (1981).Google Scholar
Zhang, L., Zybin, S. V., van Duin, A. C. T., Dasgupta, S., Goddard, W. A. and Kober, E. M., The Journal of Physical Chemistry A 113 (40), 1061910640 (2009).Google Scholar
Östmark, H, AIP Conference Proceedings 370 (1), 871874 (1996).Google Scholar
Liu, L., Liu, Y., Zybin, S. V., Sun, H. and Goddard, W. A., The Journal of Physical Chemistry A 115 (40), 1101611022 (2011).Google Scholar
Rom, N., Hirshberg, B., Zeiri, Y., Furman, D., Zybin, S. V., Goddard, W. A. and Kosloff, R., The Journal of Physical Chemistry C 117 (41), 2104321054 (2013).Google Scholar
Li, Y., Kalia, R. K., Nakano, A., Nomura, K.-i. and Vashishta, P., Applied Physics Letters 105 (20), 204103 (2014).Google Scholar
Manaa, M. R., Reed, E. J. and Fried, L. E., Atomistic Simulations of Chemical Reactivity of TATB Under Thermal and Shock Conditions. (Los Alamos National Laboratory, 2009).Google Scholar
Ornellas, D. L., Calorimetric Determinations of the Heat and Products of Detonation for Explosives: October 1961 to April 1982. (Lawrence Livermore National Laboratory, 1982).Google Scholar
Wu, C. J. and Fried, L. E., The Journal of Physical Chemistry A 104 (27), 64476452 (2000).CrossRefGoogle Scholar