火炸药学报2016，Vol.39Issue(6)：26-31,6.DOI:10.14077/j.issn.1007-7812.2016.06.004
2,4,6,8-四硝基-2,4,6,8-四氮杂三环[3.3.0.03,7]辛烷的理论研究
Theoretical Study of Cage-HMX:2,4,6,8-Tetranitro-2,4,6,8-tetraazatricycle[3.3.0.03,7]octane
摘要
Abstract
To develop new high energy-density compounds, a cage-HMX,2,4,6,8-tetranitro-2,4,6,8-tetraazatricycle[3.3.0.03,7]octane (cage-HMX), was designed.Based on the density function theory(DFT)-B3LYP method at the 6-31G** basis set level, the geometrical configurations, strain energies, electrostatic potential distributions, densities, enthalpies of formation, oxygen balances, detonation velocities, detonation pressures, specific impulses and impact sensitivities of cage-HMX-I-cage-HMX-IV were studied.The results show that cage-HMX-I is relatively stable in four configurations, the strain energies of cage-HMX are greater than that of CL-20, and compared with HMX, cage-HMX has higher densities (1.92-1.93g/cm3), detonation velocities(9.341-9.478km/s), detonation pressure (40.97-42.30GPa),specific impulses (277.1-281.4s) and impact sensitivities(4.3-5.0J).The cage-HMX is a potential high energy-density material.关键词
量子化学/2,4,6,8-四硝基-2,4,6,8-四氮杂三环[3.3.0.03,7]辛烷/密度泛函理论/笼型奥克托金/爆轰性能/高能量密度化合物Key words
quantum chemistry/2,4,6,8-tetranitro-2,4,6,8-tetraazatricycle[3.3.0.03,7]octane/density function theory/cage-HMX/detonation propery/high energy density material分类
军事科技引用本文复制引用
毕福强,翟连杰,张俊林,王伯周,樊学忠..2,4,6,8-四硝基-2,4,6,8-四氮杂三环[3.3.0.03,7]辛烷的理论研究[J].火炸药学报,2016,39(6):26-31,6.基金项目
国家自然科学基金资助(No.21503162) （No.21503162）
