| 苑晓峰,张树海,苟瑞君,黄英,陈亚红,白辉.CL-20/HTPB热分解机理的ReaxFF/lg反应分子动力学模拟[J].装备环境工程,2022,19(10):1-11. YUAN Xiao-feng,ZHANG Shu-hai,GOU Rui-jun,HUANG Ying,CHEN Ya-hong,BAI Hui.ReaxFF/lg Reaction Molecular Dynamics Simulation of Thermal Decomposition Mechanism of CL-20/HTPB[J].Equipment Environmental Engineering,2022,19(10):1-11. |
| CL-20/HTPB热分解机理的ReaxFF/lg反应分子动力学模拟 |
| ReaxFF/lg Reaction Molecular Dynamics Simulation of Thermal Decomposition Mechanism of CL-20/HTPB |
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| DOI：10.7643/issn.1672-9242.2022.10.001 |
| 中文关键词: 推进剂 CL-20 HTPB 反应分子动力学 ReaxFF/lg 热分解中图分类号:TJ04 V512 文献标识码:A 文章编号:1672-9242(2022)10-0001-11 |
| 英文关键词:propellant CL-20 HTPB reaction molecular dynamics ReaxFF/lg thermal decomposition |
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| Author | Institution |
| YUAN Xiao-feng | North University of China, School of Environmental and Safety Engineering, Taiyuan 030051, China |
| ZHANG Shu-hai | North University of China, School of Environmental and Safety Engineering, Taiyuan 030051, China |
| GOU Rui-jun | North University of China, School of Environmental and Safety Engineering, Taiyuan 030051, China |
| HUANG Ying | North University of China, School of Environmental and Safety Engineering, Taiyuan 030051, China |
| CHEN Ya-hong | North University of China, School of Environmental and Safety Engineering, Taiyuan 030051, China |
| BAI Hui | North University of China, School of Environmental and Safety Engineering, Taiyuan 030051, China |
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| 中文摘要: |
| 目的 揭示CL-20和HTPB复合体系的热分解机理，同时为CL-20/HTPB复合推进剂配方设计与应用提供理论依据。方法 采用反应分子动力学方法(ReaxFF/lg)，研究CL-20/HTPB混合体系在2 500~3 500 K中5个温度下的热分解机理。结果 混合体系中的CL-20分子间反应路径仍为脱硝基和开环等反应。HTPB为混合体系引入大量的H原子与OH基团，这些自由基会与CL-20及CL-20的分解产物发生反应，例如与HNO2的大量化学反应促进了CL-20的热分解。相比CL-20单质体系，混合体系下，HNO2生成反应数量均有不同程度的增加。通过与单组分产物数量的比较可以发现，H2O的含量大大增加，且曲线到达峰值的时间更短，体系分解反应速率更快，同时CO2的含量也大幅度地减少。除此之外，所计算的混合体系的活化能(Ea)与指前因子的自然对数lnA分别为114.684 kJ/mol与25.896。对比CL-20单质体系，混合体系的活化能较小。结论 HTPB会对CL-20的热分解起到促进的作用，降低了系统对热刺激的不敏感程度。 |
| 英文摘要: |
| This paper aims to reveal the thermal decomposition mechanism of CL-20 and HTPB composite system, provide theoretical basis for the formulation design and application of CL-20/HTPB composite propellant, and study the thermal decomposition mechanism of CL-20/HTPB mixed system at five temperatures of 2500-3500 K by ReaxFF/lg. The results show that the intermolecular reaction paths of CL-20 in the mixed system are still denitrification reaction and ring opening reaction. HTPB introduces a large number of H atoms and OH groups into the mixed system, which will react with CL-20 and its decomposition products, for example, a large number of chemical reactions with HNO2 promote the thermal decomposition of CL-20. In the mixed system, the number of HNO2 generation reactions increased in different degrees. Compared with the number of single-component products, it can be found that the content of H2O is greatly increased, the time for the curve to reach the peak value is shorter, the decomposition reaction rate of the system is faster, and the content of CO2 is also greatly reduced. In addition, the calculated activation energy (Ea) of the mixed system and the natural logarithm of the pre-exponential factor(ln(A)) are 114.684 kJ/mol and 25.896, respectively. Compared with CL-20 simple substance system, the activation energy of mixed system is smaller. Therefore, HTPB can promote the thermal decomposition of CL-20 and reduce the insensitivity of the system to thermal stimulation. |
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