| Cite this article as: Chen Fang,Jia Fang-Shuo,Chen Yao,Li Tian-Hao,Guo Guo-Qi,Dong Ling. Reaction molecular dynamics simulation of thermal decomposition of HMX at high temperature [J]. J. At. Mol. Phys.(原子与分子物理学报), 2025, 42: 024001 (in Chinese) |
| Reaction molecular dynamics simulation of thermal decomposition of HMX at high temperature |
| Hits 188 Download times 437 Received:June 06, 2023 Revised:June 24, 2023 |
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| DOI
10.19855/j.1000-0364.2025.024001 |
| Key Words
HMX Reactive molecular dynamics(RMD) ReaxFF-lg Thermal decomposition Temperature |
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| Abstract
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| In this paper, reaction molecular dynamics method was used to study the initial reaction thermal decomposition process of HMX at six different temperatures. The applicability of ReaxFF-lg potential function to HMX system was verified. The potential energy, evolution trend of the total species number over time, the initial reaction products, the activation energy and pre-exponential factors of HMX system were analyzed at different temperatures. The results showed that there are three main initial decomposition mechanisms in the thermal decomposition process of HMX: N-NO2 bond breaking, HONO dissociation and C-N bond breaking on the main ring. The activation energy and pre-exponential factor in the initial decomposition stage were calculated, which were consistent with the experimental values. |
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