含能材料CL-20在极端条件下结构及爆轰性能的理论研究

CL-20 is the optimal comprehensive performance of energetic material up to now. CL-20 is very useful and important energetic materials with excellent thermal stability and high detonation velocity in the initiation and promotion as a high performance material aspects. Energetic material in military and civilian aspects of the application is extensive and long-standing, but we are not comprehensive the properties of structural,optical and thermodynamic properties high temperature and pressure,especially in the explosive process specific decomposition products on the sensitivity relationship remains an unsolved problem effect. The theoretical research results can shorten the experimental period and for experiments provide strong theoretical basis. This research is based on quantum mechanics and quantum chemistry of the rapic development of computer, through high energy from atomic and molecular level understanding of CL-20 under high temperature and high pressure on the structure an properties of change, and these change and stability of CL-20 interaction, as CL-20 in the industry, national defense, economic development better use help.

CL-20是迄今为止综合性能最优的含能材料之一。CL-20以优秀的热稳定性和高爆速使其在作为高性能起爆物及推进物方面是非常有用且重要的含能材料。尽管含能材料在军事和民用方面的应用广泛且由来已久，但我们对其在高温高压条件下的结构、光学和热力学性质的了解并不全面，尤其是在爆轰过程中的具体分解产物对其感度的影响间的关系仍是未解问题。而理论研究的结果可以缩短实验周期并为实验提供有力的理论基础。本项目研究是基于量子力学和量子化学的高速发展，通过高能计算机从原子分子水平上了解CL-20在高温高压下结构和性能的变化，及这些变化和CL-20稳定性间的相互关系，为CL-20在工业、国防、经济发展中得到更好的利用提供帮助。

CL-20是迄今为止综合性能最优的含能材料之一，在作为高能起爆物及推进剂方面有着非常重要的地位。本项目基于量子力学和量子化学的高速发展，通过高性能计算机从原子分子水平上了解CL-20在高温高压下的结构及性能。研究结果表明，CL-20四种结构的稳定性顺序为ε-CL-20 < β-CL-20 < γ-CL-20 < α-CL-20，该顺序同样可以从其电子结构能带分析得到；从其分子结构及化学键的变化的结果表明ε-CL-20的C-N键和C-C键是影响其稳定性的重要因素。对其在不同条件下的爆炸产物进行追踪，发现众多中间产物，表明如相同位置的C-N也不是同时断裂或同时生成其他的产物。