Hu Xiaohua, Chen Nana, Li Weichen
College of Chemistry and Chemical Engineering, Chongqing University, Shazheng Street 174, Shapingba District, Chongqing, 400044, China.
Chongqing Key Laboratory of Chemical Process for Clean Energy and Resource Utilization, Chongqing, 401331, People's Republic of China.
J Mol Model. 2016 Jul;22(7):170. doi: 10.1007/s00894-016-3031-z. Epub 2016 Jul 1.
Safety prediction is crucial to the molecular design or the material design of explosives, and the predictions based on any single factor alone will cause much inaccuracy, leading to a desire for a method on multi-bases. The presented proposes an improved method for fast screening explosive safety by combining a crystal packing factor and a molecular one, that is, steric hindrance against shear slide in crystal and molecular stability, denoted by intermolecular friction symbol (IFS) and bond dissociation energy (BDE) of trigger linkage respectively. Employing this BDE-IFS combined method, we understand the impact sensitivities of 24 existing explosives, and predict those of two energetic-energetic cocrystals of the observed CL-20/BTF and the supposed HMX/TATB. As a result, a better understanding is implemented by the combined method relative to molecular stability alone, verifying its improvement of more accurate predictions and the feasibility of IFS to graphically reflect molecular stacking in crystals. Also, this work verifies that the explosive safety is strongly related with its crystal stacking, which determines steric hindrance and influences shear slide.
安全性预测对于炸药的分子设计或材料设计至关重要，仅基于任何单一因素进行预测都会导致很大的不准确性，因此需要一种基于多因素的方法。本文提出了一种改进的方法，通过结合晶体堆积因子和分子因子来快速筛选炸药安全性，即晶体中对剪切滑动的空间位阻和分子稳定性，分别用分子间摩擦符号（IFS）和引发键的键解离能（BDE）表示。采用这种BDE-IFS组合方法，我们了解了24种现有炸药的撞击感度，并预测了观察到的CL-20/BTF和假定的HMX/TATB两种高能-高能共晶的撞击感度。结果表明，相对于仅考虑分子稳定性，组合方法能实现更好的理解，验证了其在更准确预测方面的改进以及IFS以图形方式反映晶体中分子堆积的可行性。此外，这项工作验证了炸药安全性与其晶体堆积密切相关，晶体堆积决定了空间位阻并影响剪切滑动。
