The thermal decomposition processes of the CL-20 nanoparticles with different diameters were simulated at different temperatures by reactive molecular dynamics. We analyzed the effects of the particle size on the thermal decompositions of the nano-CL-20 through the time evolution of potential energy, initial reaction, intermediates, and final products. The thermal decomposition does not originate from the surface but from the interior of the nanoparticles. Then, the effects of the particle size on the kinetic parameters of the decomposition reactions were studied. Finally, the effects of the particle size on the number and formation rate of primary products were determined.

中文翻译：

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ReaxFF-lg分子动力学模拟对纳米ε-CL-20热分解粒径的影响

通过反应分子动力学在不同温度下模拟了不同直径的CL-20纳米粒子的热分解过程。我们通过势能，初始反应，中间体和最终产物的时间演化分析了粒度对nano-CL-20热分解的影响。热分解不是源自表面，而是源自纳米颗粒的内部。然后，研究了粒径对分解反应动力学参数的影响。最后，确定了粒径对初级产物的数量和形成速率的影响。