Coupled Thermal and Electromagnetic Induced Decomposition in the Molecular Explosive αHMX; A Reactive Molecular Dynamics Study
Coupled Thermal and Electromagnetic Induced Decomposition in the Molecular Explosive αHMX; A Reactive Molecular Dynamics Study
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DOI：
10.1021/jp406248m
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发表时间：
2014-02-06
影响因子：
2.9
通讯作者：
Strachan, Alejandro
中科院分区：
文献类型：
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作者：
Wood, Mitchell A.;van Duin, Adri C. T.;Strachan, Alejandro
我们使用具有反应电势 ReaxFF 的分子动力学模拟来研究高能量密度材料 alpha-HMX 在不同频率下通过热激发和电场激发的初始反应和随后的分解。我们重点关注侮辱类型和强度对初始分解和放热化学开始的能量增加的作用。我们发现这两种能量都随着能量输入速率的增加而增加，并且当过程因高负载率而变得无热时，就会达到稳定状态。我们还发现放热反应所需的能量增加以及在较小程度上初始化学反应所需的能量增加取决于损伤类型。如果以适当的模式为目标，则可以用相对较弱的损伤引起分解，但加热过程中增加的非谐波会导致快速的能量转移和模式之间的平衡，从而限制加载类型的影响。
We use molecular dynamics simulations with the reactive potential ReaxFF to investigate the initial reactions and subsequent decomposition in the high-energy-density material alpha-HMX excited thermally and via electric fields at various frequencies. We focus on the role of insult type and strength on the energy increase for initial decomposition and onset of exothermic chemistry. We find both of these energies increase with the increasing rate of energy input and plateau as the processes become athermal for high loading rates. We also find that the energy increase required for exothermic reactions and, to a lesser extent, that for initial chemical reactions depend on the insult type. Decomposition can be induced with relatively weak insults if the appropriate modes are targeted but increasing anharmonicities during heating lead to fast energy transfer and equilibration between modes that limit the effect of loading type.