Predicting heats of detonation of explosives via specified detonation products and elemental composition

摘要

Heats of detonation of C_aH_bN_cO_d explosives are predicted using H_2O-CO_2 arbitrary as detonation products as well as ratios of oxygen to carbon (R_(O/C)) and hydrogen to oxygen (R_(H/O)). The methodology at first assumes that the heat of detonation of explosive compound can be approximated as the difference between heats of formation of the assumed detonation products and that of the explosive, divided by the formula weight of the explosive; then may be corrected by R_(O/C) and R_(H/O). For the calculations in which only H_2O-CO_2 arbitrary were used, predicted heats of detonation for 27 non-aromatic and 31 aromatic energetic compounds have a root mean square (rms) deviation from experiment of 1.21 and 2.08 kJ/g, respectively. The corrected heats of detonation using R_(O/C) and R_(H/O) for both non-aromatic and aromatic energetic compounds have a rms deviation of 0.49 kJ/g from experiment, which show good agreement with respect to measured values. The new method is also applied to four new explosives, i.e., CL-20, FOX-7, ONC and NTO, which gives comparable results as compared to measured values.