| 引用本文格式: 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., 2025, 42(2): 024001 (in Chinese) 陈芳,贾方硕,陈瑶,李天浩,郭国琦,董羚. 高温下HMX热分解反应分子动力学模拟 [J]. 原子与分子物理学报, 2025, 42(2): 024001] |
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| 高温下HMX热分解反应分子动力学模拟 |
| Reaction molecular dynamics simulation of thermal decomposition of HMX at high temperature |
| 摘要点击 186 全文点击 434 投稿时间：2023-06-06 修订日期：2023-06-24 |
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| DOI编号
10.19855/j.1000-0364.2025.024001 |
| 中文关键词
HMX 反应分子动力学(RMD) ReaxFF-lg 热分解 温度 |
| 英文关键词
HMX Reactive molecular dynamics(RMD) ReaxFF-lg Thermal decomposition Temperature |
| 基金项目
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| 中文摘要
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| 本文采用ReaxFF-lg反应分子动力学方法研究了奥克托金(HMX)在六种不同温度下的初始反应热分解过程, 验证了ReaxFF-lg势函数对HMX体系的适用性, 计算了不同温度下HMX体系势能、总物种演化趋势、初始反应产物以及指前因子和活化能. 结果表明, HMX热分解过程主要有三种初始分解机理: N-NO2键的断裂, HONO的解离和主环上C-N键的断裂, 计算得到的初始分解阶段活化能Ea和指前因子ln(A), 与实验值相吻合. |
| 英文摘要
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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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