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Updated: Jan 10, 2026

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Research and Development of High-performance Explosives
Published on: February 20, 2016
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通过反应分子动力学对HMX/TEX混合爆炸物的热分解进行原子层面的洞察
Fang Chen1, Fangqi Mi2, Tianhao Li2
1School of Chemistry and Chemical Engineering, North University of China, Taiyuan, Shanxi, 030051, China. f_chen@nuc.edu.cn.
Journal of molecular modeling
|November 22, 2025
概括
中的爆炸物TEX显著加快了HMX的热分解,降低了激活能量并降低了整体系统的稳定性. 这项研究阐明了HMX/TEX混合物的反应机制.
科学领域:
- 计算化学的计算化学
- 材料科学 材料科学 材料科学
- 化学工程是化学工程的重要组成部分.
背景情况:
- 研究了1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane (HMX) 和4,10-dinitro-2,6,8,12-tetraoxa-4,10-diazatetracyclododecane (TEX) 混合爆炸物的热分解情况.
- 检查纯HMX分解进行比较.
研究的目的:
- 评估子爆炸物TEX对HMX分解动力学的影响.
- 阐明控制HMX/TEX混合物的热分解的反应机制.
主要方法:
- 在模拟中使用反应分子动力学 (LAMMPS中的ReaxFF模块).
- 利用ReaxFF/lg力场来建模原子间相互作用和化学反应.
- 在2000至3500K的温度范围内模拟系统.
主要成果:
- 泰克斯的分解会增加NO2度,形成含有HMX衍生的H原子的酸盐中间体.
- 介质物分解为NO,HNO和OH,它们进一步与HMX产品发生反应.
- 与纯HMX相比,混合系统具有较低的激活能量 (87.06 kJ/mol和100.72 kJ/mol).
- 由于偏好的H原子形成,在混合物中观察到增加的H2产量.
结论:
- 添加TEX促进了HMX的分解,大大降低了混合爆炸系统的热稳定性.
- 该研究澄清了HMX/TEX混合物中的协同分解途径和产品形成.
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