Calculation of the Detonation Velocities and Detonation Pressures of Dinitrobiuret (DNB) and Diaminotetrazolium Nitrate (HDAT-NO3)

Abstract

The enthalpies of combustion (ΔcombH) of dinitrobiuret (DNB) and diaminotetrazolium nitrate (HDAT-NO3) were determined experimentally using oxygen bomb calorimetry: ΔcombH(DNB) = 5195 ± 200 kJ kg-1, ΔcombH(HDAT-NO 3) = 7900 ± 300 kJ kg-1. The standard enthalpies of formation (ΔfH°) of DNB and HDAT-NO 3 were obtained on the basis of quantum chemical computations at the electron-correlated ab inilio MP2 (second order Møller-Plesset perturbation theory) level of theory using a correlation consistent double-zeta basis set (cc-pVTZ): Δcomb(DNB) = - 353 kJ mol-1, -1829 kJ kg-1; ΔfH°(HDAT-NO3) = + 254 kJ mol-1, + 1558 kJ kg-1. The detonation velocities (D) and detonation pressures (P) of DNB and HDAT-NO3 were calculated using the empirical equations by Kamlet and Jacobs: D(DNB) = 8.66 mm μs -1, P(DNB)=33.9GPa, D(HDAT-NO3)=8.77 mm μs -1, P(HDAT-NO3) = 33.3GPa.