Methods for calculating of characteristics of energetic substances of various chemical structure

Alexander A. Kotomin, Professor, doctor of technical SciencesMikhail A. Ilyushin, Professor, doctor of chemical SciencesSergey A. Dushenok, doctor of technical Sciences

This scientific publication describes the methods developed by the authors for calculating the characteristics of energetic substances of various chemical structures.The method of calculating the density of single crystals of organic compounds (aliphatic, alicyclic, saturated heterocyclic, aromatic, heteroaromatic, coordination, organic salts), including energetic substances, based on the contributions of fragments of molecules, is described in detail. An additive method for calculating the detonation parameters of various energetic substances based on the contributions of chemical bonds and groups is presented. To predict the characteristics of energy-saturated metal complexes, in addition to the density of single crystals, a method for calculating their detonation rate is also proposed. A systematic overview of the types and properties of energy-saturated metal complexes is given. A method for calculating the rate of detonation of mixtures of ammonium perchlorate with energetic substances is given. The publication may be of interest to students and postgraduates, as well as specialists in the field of chemical physics of energetic substances, their creation and application.