含能材料量子化学计算方法综述

概述了量子化学基础理论,详细综述了含能材料关键参数(密度、生成热、爆热、爆速、爆压和撞击感度)的计算方法,并比较这些方法的特点和适用范围。介绍了CHEET A、EXPLO5等计算软件在含能材料领域的应用。最后,为满足新一代材料高能稳定与绿色环保的综合要求,设计了20种新型高氮含能分子,运用上述量子化学方法估算了其物化和含能性质,并提出了新型含能化合物的设计原则:(1)高氮分子骨架;(2)零氧平衡;(3)基团调节修饰,以期促进含能材料的发展。附参考文献76篇。

Overview on the Quantum Chemical Methods for Energetic Materials

We summarized detailedly in this review the basic theory of quantum chemistry, and discussed the methods for calculating key parameters of energetic materials (density, heat of formation, detonation heat, detonation velocity, detonation pressure and impact sensitivity). We also compared the characteristics and applicable scope of these methods. In addition, the application of CHEETA, EXPLO5 and other computing software in the field of energetic materials were briefed. Finally, in order to satisfy the comprehensive requirements for new generation materials, high energy, good stability and environmental friendliness , we designed 20 new high nitrogen molecules, and estimated their physicochemical properties and energetic parameters using the quantum chemistry methods as mentioned above. The design concept and principle for the new energetic compounds was put forward. It was expected that it would promote the development of energetic materials. Seventy-six references were contained.