科研之友
微信
新浪微博
Facebook
分享链接
摘要
This investigation is motivated by the representative synthesis reaction of 1,4,5,8-tetranitro-1,4,5,8-tetraazadecalin (TNAD): ethylene diamine is replaced by 1,1,diamino-2,2-dinitroethene (FOX-7) or 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) to react with glyoxal in order to subsequently obtain promising high energy density materials. The hybrid density functional theory method is used in calculations for some series of compounds with -N-NO(2) and -C-NO(2) functional groups. First, we create the corresponding Cartesian coordinates of the molecules under investigation and obtain their optimized molecular geometry; the Molecular enthalpy can then be used to calculate the molecular detonation heat upon explosion. Furthermore, the target molecular volumes are obtained using the group additivity approach, which are then transferred into molecular densities. The densities and detonation heats of the corresponding energetics are carried in to the Kamlet-Jacobs empirical equations to determine the related detonation velocities and detonation pressures. It was found that 10 of 14 TATB- and FOX7-related molecular derivatives have detonation velocities between 9,302 and 1,1122 m/s and between 396 and 646 kbar, and are superior in performance to the traditional octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) explosive.
- 出版日期2009-7
- 单位中国人民解放军国防大学
