论文标题
热点更好的一半：休克物理中的非平衡性分子菌株
A Hotspots Better Half: Non-Equilibrium Intra-Molecular Strain in Shock Physics
论文作者
论文摘要
与材料微观结构的冲击波相互作用将能量定位在热点中，这充当了复杂过程（例如相变和化学反应）的成核位点。迄今为止，已经通过其温度场描述了热点。分子晶体中休克诱导的孔塌陷的非反应性，全原子分子动力学模拟表明，比从温度场中推断出更多的能量是势能（PE）的定位，并且PE定位通过热扩散持续存在。 PE热点的起源可追溯到大分子内菌株，将能量存储在容易用于化学分解的模式下。
Shockwave interactions with material microstructure localizes energy into hotspots, which act as nucleation sites for complex processes such as phase transformations and chemical reactions. To date, hotspots have been described via their temperature fields. Nonreactive, all-atom molecular dynamics simulations of shock-induced pore collapse in a molecular crystal show that more energy is localized as potential energy (PE) than can be inferred from the temperature field and that PE localization persists through thermal diffusion. The origin of the PE hotspot is traced to large intra-molecular strains, storing energy in modes readily available for chemical decomposition.
