A guiding simulation research on developing promising energetic materials

Abstract

AbstractThis 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NO2 and CNO2 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 into 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. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009