论文标题
临时机械化学：冲击波引起的超快化学反应是由于分子内应变能引起的
Extemporaneous Mechanochemistry: Shockwave Induced Ultrafast Chemical Reactions Due to Intramolecular Strain Energy
论文作者
论文摘要
已知称为热点的能量定位区域可以控制冲击启动和能量材料中的跑步。安装计算证据表明，通过冲击波和微结构之间的相互作用引起的大分子内菌株的热点加速了化学。但是，到目前为止，确定的证据映射分子内应变以加速或改变化学反应是难以捉摸的。从能量材料TATB的大规模反应性分子动力学模拟中，我们在反应分解动力学之前绘制分子温度和分子内应变能。温度和分子内菌株均显示出可以加速化学动力学。对原子轨迹的详细分析表明，分子内应变可以诱导分解机制的机械化学改变。本文中的结果可以为连续级化学模型提供信息，以说明各种机械化学效应。
Regions of energy localization referred to as hotspots are known to govern shock initiation and the run-to-detonation in energetic materials. Mounting computational evidence points to accelerated chemistry in hotspots from large intramolecular strains induced via the interactions between the shockwave and microstructure. However, definite evidence mapping intramolecular strain to accelerated or altered chemical reactions has so far been elusive. From a large-scale reactive molecular dynamics simulation of the energetic material TATB, we map molecular temperature and intramolecular strain energy prior to reaction to decomposition kinetics. Both temperature and intramolecular strain are shown to accelerate chemical kinetics. A detailed analysis of the atomistic trajectory shows that intramolecular strain can induce a mechanochemical alteration of decomposition mechanisms. The results in this paper can inform continuum-level chemistry models to account for a wide range of mechanochemical effects.
