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Comprehensive atomic insight into the whole process of thermolysis of HMX/CL-20 mixed explosives based on a brand-new layered model of mixed explosives

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Abstract

Based on a brand-new and excellent layered model of mixed explosives, the thermolysis process of HMX/CL-20 mixed explosives at different temperatures was studied by reactive molecular dynamics. The thermolysis mechanism was revealed on the atomic scale, and some gratifying new discoveries were obtained. Among them, the activation energy of the mixture in two stages was lower than that of the pure HMX system in different degrees, and CL-20 would promote the thermolysis of HMX. The analysis of the initial reaction path showed that a large amount of NO2 brought by CL-20 and OH generated by HNO2 decomposition would be the important factors of this phenomenon. The direct reaction between HMX and CL-20 also changed with the change of temperature. Furthermore, the addition of CL-20 would increase the number of final products such as H2O, N2, H2. The analysis of bond number brought a new conclusion. A large number of C atoms in the mixture were in clusters, and the larger clusters would not decompose even at the high temperature of 3500 K. The “lower” external temperature cannot drove the clusters composed of so many C atoms to change. To put it briefly, CL-20 would speed up HMX’s thermolysis and alter the system’s overall response mechanism.

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Data availability

The datasets generated during and/or analysed during the current study are available from the corresponding author on reasonable request.

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Funding

This work was supported by Fundamental Research Program of Shanxi Province (No. 20210302123055).

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Authors and Affiliations

  1. School of Chemistry and Chemical Engineering, North University of China, Taiyuan, 030051, Shanxi, China

    Guoqi Guo, Fang Chen, Tianhao Li, Ling Dong & Duanlin Cao

  2. School of Environment and Safety Engineering, North University of China, Taiyuan, 030051, Shanxi, China

    Xiaofeng Yuan

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  1. Guoqi Guo
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  2. Fang Chen
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  3. Tianhao Li
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  4. Ling Dong
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Contributions

The manuscript was written through contributions of all authors. Tianhao Li and Ling Dong performed molecular dynamics simulations. Guoqi Guo and Fang Chen processed and analyzed the calculated data, and wrote the first draft of the paper. All authors revised and approved the final version of the manuscript.

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Correspondence to Fang Chen.

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Guo, G., Chen, F., Li, T. et al. Comprehensive atomic insight into the whole process of thermolysis of HMX/CL-20 mixed explosives based on a brand-new layered model of mixed explosives. J Therm Anal Calorim (2024). https://doi.org/10.1007/s10973-024-13222-4

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