Zhang Kaining, Chen Lang, Geng Deshen, Lu Jianying, Wu Junying
State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, China.
Phys Chem Chem Phys. 2020 Jun 21;22(23):13248-13260. doi: 10.1039/d0cp01470b. Epub 2020 Jun 5.
Layered molecular structure explosives have the characteristic of great thermal stability. Understanding the mechanism of thermal stability and the reactions of layered molecular structure explosives can provide new ideas for the design of thermally stable explosives. In a molecular dynamics simulation of thermal decomposition of the layered molecular structure explosive 2,4,6-triamino-5-nitropyrimidine-1,3-dioxide, we find that the layered molecular structure provides free space for chemical bond deflection and expansion so that the external energy absorbed by chemical bonds on nonbenzene rings can be converted into angle bending energy and bond-stretching energy, which makes chemical bonds difficult to break and increases the thermal stability of the explosives. In the layered molecular structure explosive reactions, hydrogen-oxygen-bonded interlayer dimerizations and hydrogen interlayer transfer reactions are dominant.
层状分子结构炸药具有热稳定性高的特点。了解热稳定性机理以及层状分子结构炸药的反应可为热稳定炸药的设计提供新思路。在对层状分子结构炸药2,4,6-三氨基-5-硝基嘧啶-1,3-二氧化物进行热分解的分子动力学模拟中，我们发现层状分子结构为化学键的偏转和伸展提供了自由空间，使得非苯环上化学键吸收的外部能量能够转化为角弯曲能和键伸缩能，这使得化学键难以断裂，从而提高了炸药的热稳定性。在层状分子结构炸药反应中，氢键连接的层间二聚反应和氢层间转移反应占主导地位。
