Quick estimation of heats of detonation of aromatic energetic compounds from structural parameters

摘要

In this paper, a simple procedure is introduced for a quick and reliable estimation of detonation heats of aromatic energetic compounds without considering heats of formation of energetic compounds. This method does not use any experimental or computed data of energetic materials. The methodology assumes that the heat of detonation of an energetic compound with composition of C_aH_bN_cO_d can be obtained from the number of nitrogens, ratios of oxygen to carbon and hydrogen to oxygen as well as the contribution of some specific functional groups. There is no need to use any assumed decomposition products to calculate heats of detonation for energetic compounds. Predicted heats of detonation of pure energetic compounds with the product H_2O in the liquid state for 31 aromatic energetic compounds have a root mean square (rms) of deviation of 0.32 kJ/g from experiment. The new method gives good results with respect to two empirical methods which use measured heats of formation of explosives with two sets of decomposition gases.