即兴机械力化学：由于分子内应变能引起的冲击波诱导的超快化学反应
Extemporaneous Mechanochemistry: Shockwave Induced Ultrafast Chemical Reactions Due to Intramolecular Strain Energy
摘要：
被称为热点的能量局部化区域被称为控制高能材料中的冲击起爆和爆轰。越来越多的计算证据表明，通过冲击波和微观结构之间的相互作用引起的大分子内应变在热点中加速了化学反应。然而，到目前为止，将分子内应变映射到加速或改变的化学反应的确切证据还很难找到。从一个大规模的反应分子动力学模拟的含能材料TATB，我们映射的分子温度和分子内应变能反应前分解动力学。温度和分子内应变都能加速化学动力学。原子轨道的详细分析表明，分子内应变可以引起分解机制的机械化学改变。本文的结果可以为连续水平的化学模型提供信息，以解释广泛的机械力化学效应。
英文摘要：
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.
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