| 引用本文格式: Mi Fang-Qi,Chen Fang,Jia Xiang-Yu,Ning Rui-Xing,Bai Ya-Peng,Hu Zheng-Wen. Thermal decomposition mechanism of CL-20/RDX mixed explosives at high temperature by reactive molecular dynamics simulations [J]. J. At. Mol. Phys., 2026, 43: 041006 (in Chinese) [米方琦,陈芳,贾翔宇,宁瑞星,白亚鹏,胡正文. 高温下CL-20/RDX混合炸药热分解机理的反应分子动力学模拟 [J]. 原子与分子物理学报, 2026, 43(4): 041006] |
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| 高温下CL-20/RDX混合炸药热分解机理的反应分子动力学模拟 |
| Thermal decomposition mechanism of CL-20/RDX mixed explosives at high temperature by reactive molecular dynamics simulations |
| 摘要点击 509 全文点击 216 投稿时间：2025-02-21 修订日期：2025-02-28 |
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| DOI编号
10.19855/j.1000-0364.2026.041006 |
| 中文关键词
CL-20 RDX 分子动力学 热分解 ReaxFF-lg |
| 英文关键词
CL-20 RDX Molecular dynamics Thermal decomposition ReaxFF-lg |
| 基金项目
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| 中文摘要
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| 本研究使用ReaxFF-lg反应力场的分子动力学模拟方法, 采用层状模型对CL-20/RDX混合炸药和CL-20单质炸药在不同温度(2000～3500 K)下的反应机理进行了研究. 本研究旨在分析RDX对CL-20热分解的影响, 从微观尺度揭示CL-20/RDX混合炸药的热分解机理. 研究发现, CL-20/RDX体系的初始分解路径和与其对应的单分子初始分解路径一样, 即N-NO2键的断裂. 在反应初期N-N键断裂的脱硝基反应和C-N键断裂的开环反应占主导地位. RDX的加入使得单位体积下CL-20/RDX体系N2和CO2的生成速率显著减慢, 表明RDX在一定程度上会降低CL-20体系的爆轰和燃烧程度. RDX的加入为体系提供了大量的H原子和硝基, 促使更多的NO2反应生成HNO2, 由于高温下的HNO2极不稳定, 进一步分解成OH和NO. |
| 英文摘要
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| In this study, the reaction mechanism of CL-20/RDX mixed explosive and CL-20 pure explosive at different temperatures (2000～3500 K) had been investigated using molecular dynamics simulation method of ReaxFF-lg reaction force field with a layered model. The aim of this study is to analyze the effect of RDX on the thermal decomposition of CL-20, and the thermal decomposition mechanism of the CL-20/RDX mixed explosive from the microscopic scale. It was found that the initial decomposition pathway of the CL-20/RDX system was the same as the corresponding single-molecule initial decomposition pathway, characterized by the cleavage of the N-NO2 bond. In the early stage of the reaction, the denitration reaction by N-N bond breaking and the ring-opening reaction by C-N bond breaking dominated the reaction. The addition of RDX had significantly slowed down the generation rates of N2 and CO2 in the CL-20/RDX system per unit volume, and to some extent, had reduced the detonation and combustion degree of the CL-20 system. The addition of RDX provided a large amount of H atoms and nitro group to the system, led to the reaction of more NO2 to form HNO2, which was extremely unstable at high temperatures and further decomposed into OH and NO. |
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