Calculation of the Detonation Velocities and Detonation Pressures of Dinitrobiuret (DNB) and Diaminotetrazolium Nitrate (HDAT-NO_3)

摘要

The enthalpies of combustion (DELTA_(comb)H) of dinitrobiuret (DNB) and diaminotetrazolium nitrate (HDAT-NO3) were determined experimentally using oxygen bomb calorimetry: A_(comb)H(DNB)= 5195±200 kJ kg~(-1),A_(comb)H(HDAT-N0_3)=7900+-300 kJ kg~(-1).The standard enthalpies of formation (DELTA_fH~o) of DNB and HDAT-NO_3 were obtained on the basis of quantum chemical computations at the electron-correlated ab initio MP2 (second order M011er-Plesset perturbation theory) level of theory using a correlation consistent double-zeta basis set (cc-pVTZ):DELTA_fH~o(DNB)=-353kJ mol~(-1),-1829kJ kg~(-1); DELTA_fH~o(HDAT-NO_3)=+254 kJ moH,+1558kJ kg~(-1).The detonation velocities (D) and detonation pressures (P) of DNB and HDAT-NO_3 were calculated using the empirical equations by Kamlet and Jacobs:D(DNB)=8.66 mm mus~(-1),P(DNB)=33.9 GPa,D(HDAT-NO_3)=8.77 mm mus~(-1),P(HDAT-NO_3)=33.3 GPa.