CL-20共晶含能材料计算模拟及实验制备研究进展

Review on Simulation and Preparation of CL-20 Cocrystal Energetic Materials

含能化合物六硝基六氮基杂异伍兹烷(CL-20)是现阶段获得实际应用的能量最高的非核单质炸药,但其高感度问题限制了在实际中的应用。而CL-20与其他化合物形成的共晶能够在保留高能量的基础上,大幅降低感度、提高材料的安全性,有效扩展应用范围,为高能低感含能材料的制备提供了新的思路。在总结现有的量子化学和分子动力学相关研究的基础上,综述了CL-20与TNT、FOX-7、HMX和RDX等不同共晶体系的成键机理、性能特点。汇总了CL-20共晶的常见制备方法,分析比较了其优缺点及应用范围。最后,提出了现有的共晶体系及研究在共晶机理解释方面仍存在不足,并展望了未来共晶研究应以分子水平的计算模拟为理论依据,优化生产工艺,设计新的共晶体系和合成方法。

The energetic compound CL-20 is the most powerful explosive,but its high sensitivity limits its application in practice.The cocrystallization of CL-20 with other compounds can greatly reduce the sensitivity,improve the safety of the materials,expand the application range of CL-20 and provide a new idea for preparation of high energy and low sensitivity energetic materials.This paper summarized the formation mechanism and performance characteristics of cocrystal of CL-20 and TNT,FOX-7,HMX and RDX systems supported by quantum chemistry and molecular dynamics calculation researches.The preparation methods of CL-20 cocrystal were listed,and the advantages,disadvantages and application scope were analyzed.In the future,the research of cocrystal should based on the simulation at the molecular level,optimize the production process,and design a new cocrystal system and synthesis method.