CL-20/TNT共晶与共混结构性质的分子动力学研究

Molecular dynamics study on structure and properties of CL-20/TNT cocrystal and blend

为了能够进一步认识含能共晶的安全特性,采用基于COMPASSⅡ力场的分子动力学方法对ε-CL-20单晶、CL-20/TNT共晶和CL-20/TNT共混开展了分子动力学模拟,根据结合能、引发键键长、内聚能密度以及力学参数,对比了各模型的稳定性、感度以及力学性能。结果表明:与TNT形成共晶和共混结构能够使得CL-20的稳定性增加、感度下降,安全性得到提升,且共晶系统对于安全性的提升效果更加明显;共晶和共混系统还能够使得CL-20的延展性得到极大改善,拓展了CL-20的使用范围。该研究结论能够对CL-20/TNT共晶的基本认识提供一定的理论支撑。

In order to further understand the safety characteristics of energetic cocryatal,the molecular dynamics simulation of e-CL-20 single crystal,CL-20/TNT cocrystal and CL-20/TNT blend were carried out by the molecular dynamics method based on COMPASSI force field.The stability,sensitivity and mechanical properties of each model were compared according to the binding energy,trigger bond length,cohesive energy density and mechanical parameters.The results show that the formation of cocrystal and blending structure with TNT can increase the stability,reduce the sensitivity and improve the safety of CL-20.The effect of cocrystal system on improving the safety is more obvious.In addition,cocrystal and blending systems can also greatly improve the ductility of CL-20 and expand the application range of CL-20.The research results can provide some theoretical support for the basic understanding of CL-2o/TNT cocrystal.