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Compressive Shear Reactive Molecular Dynamics Studies Indicating That Cocrystals of TNT/CL-20 Decrease Sensitivity

Guo, Dezhou and An, Qi and Goddard, William A., III and Zybin, Sergey V. and Huang, Fenglei (2014) Compressive Shear Reactive Molecular Dynamics Studies Indicating That Cocrystals of TNT/CL-20 Decrease Sensitivity. Journal of Physical Chemistry C, 118 (51). pp. 30202-30208. ISSN 1932-7447. http://resolver.caltech.edu/CaltechAUTHORS:20150206-111610146

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Abstract

To gain an atomistic-level understanding of how compounding the TNT and CL-20 energetic materials into a TNT/CL-20 cocrystal might affect the sensitivity, we carried out the compressive–shear reactive molecular dynamics (CS-RMD) simulations. Comparing with the pure crystal of CL-20, we find that the cocrystal is much less sensitive. We find that the molecular origin of the energy barrier for anisotropic shear results from steric hindrance toward shearing of adjacent slip planes during shear deformation, which is decreased for the cocrystal. To compare the sensitivity for different crystals, we chose the shear slip system with lowest energy barrier as the most plausible one under external stresses for each crystal. Then we used the temperature rise and molecule decomposition as effective measures to distinguish sensitivities. Considering the criterion as number NO_2 fragments produced, we find that the cocrystal has lower shear-induced initiation sensitivity by ∼70% under atmospheric pressure and ∼46% under high pressure (∼5 GPa) than CL-20. Based on the temperature increase rate, the cocrystal has initiation sensitivity lower by 22% under high pressure (∼5 GPa) than CL-20. These results are consistent with available experimental results, further validating the CS-RD model for distinguishing between sensitive and insensitive materials rapidly (within a few picoseconds of MD).


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1021/jp5093527DOIArticle
http://pubs.acs.org/doi/abs/10.1021/jp5093527PublisherArticle
ORCID:
AuthorORCID
An, Qi0000-0003-4838-6232
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2014 American Chemical Society. Received: September 15, 2014. Revised: November 7, 2014. Published: November 20, 2014. This work was supported by the U.S. ONR (N00014-09-1-0634). It was also supported by the National Natural Science Foundation of China (Grants 11172044 and 11221202).
Funders:
Funding AgencyGrant Number
Office of Naval Research (ONR)N00014-09-1-0634
National Natural Science Foundation of China11172044
National Natural Science Foundation of China11221202
Record Number:CaltechAUTHORS:20150206-111610146
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20150206-111610146
Official Citation:Compressive Shear Reactive Molecular Dynamics Studies Indicating That Cocrystals of TNT/CL-20 Decrease Sensitivity Dezhou Guo, Qi An, William A. Goddard, III, Sergey V. Zybin, and Fenglei Huang The Journal of Physical Chemistry C 2014 118 (51), 30202-30208
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:54480
Collection:CaltechAUTHORS
Deposited By: Ruth Sustaita
Deposited On:06 Feb 2015 19:44
Last Modified:20 Dec 2016 19:30

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