Institute of Chemical Materials, China Academy of Engineering Physics (CAEP), P.O. Box 919-327, Mianyang, Sichuan, China, 621900.
J Mol Model. 2013 Jan;19(1):477-83. doi: 10.1007/s00894-012-1575-0. Epub 2012 Sep 6.
We provide a very simply way to understand the stress-induced activation of decomposition of organic explosives by taking the simplest explosive molecule nitromethane (NM) as a prototype and constraining one or two NM molecules in a shell to represent the condensed phrase of NM against the stress caused by tension and compression, sliding and rotational shear, and imperfection. The results show that the stress loaded on NM molecule can always reduce the barriers of its decomposition. We think the origin of this stress-induced activation is due to the increased repulsive intra- and/or inter- molecular interaction potentials in explosives resulted from the stress, whose release is positive to accelerate the decomposition. Besides, by these models, we can understand that the explosives in gaseous state are easier to analyze than those in condensed state and the voids in condensed explosives make them more sensitive to external stimuli relative to the perfect crystals.
我们提供了一种非常简单的方法来理解应激诱导的有机炸药分解，以最简单的炸药分子硝基甲烷（NM）为原型，将一个或两个 NM 分子约束在一个壳体内，以代表 NM 对张力和压缩、滑动和旋转剪切以及不完整性造成的应力的凝聚短语。结果表明，作用于 NM 分子的应力总是可以降低其分解的障碍。我们认为这种应激诱导激活的起源是由于应力导致的炸药内部分子和/或分子间相互作用势能的增加，其释放有利于加速分解。此外，通过这些模型，我们可以理解气态炸药比凝聚态炸药更容易分析，而凝聚态炸药中的空隙使它们相对于完美晶体对外部刺激更敏感。
