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Propellants Explosives Pyrotechnics, Vol.29, No.1, 3-8, 2004
Calculation of the detonation velocities and detonation pressures of dinitrobiuret (DNB) and diaminotetrazolium nitrate (HDAT-NO3)
The enthalpies of combustion (Delta(comb)H) of dinitrobiuret (DNB) and diaminotetrazolium nitrate (HDAT-NO3) were determined experimentally using oxygen bomb calorimetry: Delta(comb)H(DNB) = 5195 +/- 200 kJ kg(-1), Delta(comb)H(HDAT-NO3) = 7900 +/- 300 kJ kg(-1). The standard enthalpies of formation (Delta(f)Hdegrees) of DNB and HDAT-NO3 were obtained on the basis of quantum chemical computations at the electron-correlated ab initio MP2 (second order Moller-Plesset perturbation theory) level of theory using a correlation consistent double-zeta basis set (cc-pVTZ): Delta(f)Hdegrees(DNB) = -353 kJ mol(-1), -1829 kJ kg(-1); Delta(f)Hdegrees(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 mus(-1), P(DNB) = 33.9 GPa, D(HDAT-NO3) = 8.77 mm mus(-1), P(HDAT-NO3) = 33.3 GPa.
Keywords:ab initio calculations;detonation pressure;detonation velocity;diaminotetrazolium nitrate;dinitrobiuret;explosives