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Published March 14, 2015 | Published + Supplemental Material
Journal Article Open

The co-crystal of TNT/CL-20 leads to decreased sensitivity toward thermal decomposition from first principles based reactive molecular dynamics

Abstract

To gain an atomistic-level understanding of the experimental observation that the cocrystal TNT/CL-20 leads to decreased sensitivity, we carried out reactive molecular dynamics (RMD) simulations using the ReaxFF reactive force field. We compared the thermal decomposition of the TNT/CL-20 cocrystal with that of pure crystals of TNT and CL-20 and with a simple physical mixture of TNT and CL-20. We find that cocrystal has a lower decomposition rate than CL-20 but higher than TNT, which is consistent with experimental observation. We find that the formation of carbon clusters arising from TNT, a carbon-rich molecule, plays an important role in the thermal decomposition process, explaining the decrease in sensitivity for the cocrystal. At low temperature and in the early stage of chemical reactions under high temperature, the cocrystal releases energy more slowly than the simple mixture of CL-20–TNT. These results confirm the expectation that co-crystallization is an effective way to decrease the sensitivity for energetic materials while retaining high performance.

Additional Information

© 2015 The Royal Society of Chemistry. Received 12th December 2014, Accepted 26th January 2015, First published online 26 Jan 2015. 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 (grant no. 11172044) and (grant no. 11221202), P. R. China.

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