Comparative investigation on the thermostability, sensitivity, and mechanical performance of RDX/HMX energetic cocrystal and its mixture

Journal of Molecular Modeling
Ye-Bai ShiXin Ju

Abstract

Molecular mechanics (MM) and molecular dynamics (MD) simulation method were applied to explore the impact of temperature (220-380 K) on the thermostability, sensitivity, and mechanical performance of RDX (1,3,5-trinitro-1,3,5-triazacyco-hexane)/HMX (1,3,5,7-tetranitro-1,3,5,7-tetrazocane) energetic cocrystal and mixture models. The mechanical property, the maximum trigger bond length ([Formula: see text]), binding energy, and cohesive energy density (CED) of the pure RDX, β-HMX crystal, the cocrystal, and mixture models were acquired and compared. The results manifest that temperature has an important impact on the binding capacity between the components of the cocrystal and mixture. The binding energies decrease as the temperature rises, and the cocrystal has larger values than those of mixture. For all the models, the [Formula: see text] increases and the CEDs decrease with the rising temperature, implying that the sensitivity of the explosives increases, while the [Formula: see text] values of the cocrystal are smaller than those of HMX and the CED values are between those of RDX and β-HMX, indicating that the sensitivity has been enhanced through co-crystallization. As the temperature increases, the shear modulus (G), bulk ...Continue Reading

References

May 25, 2005·The Journal of Chemical Physics·Lewis L Stevens, Craig J Eckhardt
Sep 9, 2011·Angewandte Chemie·Onas Bolton, Adam J Matzger
Sep 18, 2013·Journal of Molecular Modeling·Huarong LiXuehai Ju
Apr 23, 2017·Journal of Molecular Graphics & Modelling·Shuling XiongShaohua Jin
Nov 10, 2018·Chemical Communications : Chem Comm·Xiaopeng ZhangQinghai Shu

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