摘要
为比较六硝基六氮杂异戊兹烷(CL-20)/环四亚甲基四硝胺(HMX)的共晶与共混物的性能,分别构建了CL-20∶HMX摩尔比为2∶1的共晶结构及共混物结构。用分子动力学(MD)方法模拟了CL-20/HMX的共晶体系及共混体系的力学性能、结构稳定性及径向分布函数。模拟及计算结果表明:CL-20/HMX共晶工艺能显著改善体系的抗形变能力及延展性。共晶结构的弹性模量要显著大于共混结构。最大键长(L_(max))的排序为:CL-20/HMX共混>ε-CL-20>β-HMX>CL-20/HMX共晶。以范德华力为主的作用力"敏化"了CL-20/HMX共混体系的结构。CL-20/HMX共晶结构的内聚能密度(CED)值要远远大于CL-20/HMX共混结构的CED值。CL-20/HMX共晶体系中存在着长度相对较短CH…O氢键导致其感度较低。
To compare the properties of the hexanitrohexaazaisowurtzitane （ CL-20 ） / cyclotetramethylenete-tranitramine （ HMX cocrystal and CL-20/HMX blends, the cocrystal structure and blending structure withthe molar ratio of CL-20 and HMX as 2 ） 1 were constructed respactively. The mechanical properties,structure stability and radial distribution function of the cocrystal system and blending system were simulated by molecular dynamics （MD） method. Simulation and calculation results show that the co- crystal process of CL-20/HMX can significantly improve the antideformation ability and ductility of the system. The tensile modulus of the cocrystal structure is greater than that of blending structure. The maximum bond length（ LmaX） decreases in the order CL-20/ HMX blends〉ε-CL-20〉β-14MX〉CL-20/HMX cocrystal. The structure of CL-20/HMX blends is sensitized by the interaction in which Van der Waals force predominate. The cohesive energy density （CED） value of CL-20/HMX cocrystal structure is far grea- ter than that of CL-20/HMX blends structure. The low sensitivity of CL-20/HMX cocrystal system is caused by the existence of hy- drogen bond CH...O with relatively short length.
出处
《含能材料》
EI
CAS
CSCD
北大核心
2016年第4期324-330,共7页
Chinese Journal of Energetic Materials
基金
国防科工委基础产品创新计划火炸药科研专项
