Electric field can initiate decomposition or detonation of explosives, but underlying mechanism is unclear. Here, we performed ReaxFF molecular dynamics simulation for decomposition of a cocrystal, formed by 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) and 1,3,5,7-tetranitro-1,3,5,7-tetrazacyclooctane (HMX), solely induced by electric field. A new analytical method was proposed to obtain detailed decomposition mechanism. Results show that electric fields play important roles in decomposition of CL-20/HMX cocrystal, such as heating the system and causing the explosive to decompose. Strong constant field makes CL-20 molecules in the cocrystal decompose at significantly lower temperature, which greatly increases sensitivity. This is ascribed to the distinct decomposition mechanism that CN bond rupture dominates the initial step of CL-20's decomposition. Contrarily, oscillating field has a stronger heating effect but weaker influence on sensitivity. Moreover, HMX exhibits desensitizing effect in CL-20/HMX cocrystal under electric field. These results enhance our understanding of sensitivity mechanism beyond mechanical stimuli in explosives.

中文翻译：

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电场对 CL-20/HMX 共晶分解的作用：反应分子动力学研究

电场可以引发爆炸物的分解或爆炸，但其潜在机制尚不清楚。在这里，我们对共晶的分解进行了 ReaxFF 分子动力学模拟，共晶由 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) 和 1 ,3,5,7-四硝基-1,3,5,7-四氮杂环辛烷 (HMX)，仅由电场诱导。提出了一种新的分析方法，以获得详细的分解机制。结果表明，电场在CL-20/HMX共晶的分解过程中起重要作用，如加热体系和引起炸药分解。强恒场使共晶中的CL-20分子在明显更低的温度下分解，大大提高了灵敏度。这归因于 C N 键断裂在 CL-20 分解的初始步骤中占主导地位。相反，振荡场具有更强的加热效应，但对灵敏度的影响较弱。此外，HMX 在电场作用下对 CL-20/HMX 共晶表现出脱敏作用。这些结果增强了我们对爆炸物机械刺激以外的敏感性机制的理解。