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对典型波形形状对HMX的影响的模拟研究,纳米体热点温度和分解反应的影响

Lizhen Chang^1,2, Wenkai Yao², Yin Yu³

¹State Key Laboratory of Environment-Friendly Energy Materials, Southwest University of Science and Technology, Mianyang, P. R. China.

Journal of molecular modeling

|March 18, 2025

概括

冲击波负载通过影响HMX中的纳米体崩和热点形成来影响爆炸性启动. 不同的应力波类型改变了临界速度和分解路径,引导了新的点火模型.

科学领域:

材料科学材料科学材料科学
计算化学计算化学
化学工程是化学工程的重要组成部分.

背景情况:

了解爆炸启动需要了解热点的形成和在冲击下化学分解.
异质爆炸物对冲击负载条件特别敏感.

研究的目的:

在各种应力波负载下调查纳米体崩,热点形成和HMX分解.
确定不同类型的冲击波对空洞崩动态和化学反应的影响.

主要方法:

使用ReaxFF-MD方法和Lammps软件进行分子动力学模拟.
在四种应力波类型下模拟的HMX系统具有圆形孔:长脉冲,短脉冲,三角形和斜坡波.
使用OVITO和Python脚本进行后处理模拟结果.

主要成果:

在不同的负载条件下从均转向喷射模式的空洞崩所确定的独特的临界过渡速度.
观察到,均的崩导致热点温度低于2000 K,N-NO2键断裂.
喷射崩模式导致转移和HONO形成.

结论:

冲击负载模式显著影响空洞崩模式和随后的HMX分解路径.
这些发现为开发新的爆炸性点火模型提供了理论基础.
提供了关于爆炸性启动的实验调查的理论指导.

关键词:

在HMX中,HMX就是HMX.热形成的热.最初的分解分解.冲击载荷冲击载荷冲击载荷虚空崩塌的情况

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