Theoretical study on the detonation properties of energetic TNAD molecular derivatives

Following the successful synthesis of the TNAD (1,4,5,8-tetranitro-1,4,5,8-tetraazadecalin), the amine reactant is theoretically replaced to yield the hypothesized TNAD molecular derivatives. Density functional theory (DFT) calculation method was applied to model TNAD and its derivatives. In this investigation, the target molecular volumes were initially obtained using the group additivity approach, and then transferred into molecular densities. The densities and the least square estimated enthalpies of formation (DeltaH(f)) of TNAD, and the corresponding derivatives, were obtained and the Kamlet-Jacobs empirical equations were used to determine the related detonation velocity and detonation pressure. The simulation results reveal that three of the TNAD molecular derivatives perform similarly to the traditionally used TNT (2,4,6-trinitrotoluene). Four other derivatives outperform TNT, with performance that approach that of RDX (1,3,5-trinitro-1,3,5-triazacyclohexane). (C) 2004 Elsevier B.V. All rights reserved.