Computer Simulation of Structure, Electronic and Detonation Properties Energy Materials
T. L. Prazyan, Yu. N. Zhuravlev
Kemerovo State University, Kemerovo, 650043 Russia
Keywords: энергетические материалы, взрывчатые вещества, молекулы, кристаллы, параметры детонации, факторы чувствительности, energy materials, explosives, molecules, crystals, detonation parameters, sensitivity factors
Abstract
Computer modeling is used within the framework of the theory of density functional to determine the physical and chemical properties of a set of energy materials, which correlate with detonation parameters and sensitivity factors. There are two models of prediction of detonation parameters and sensitivity factors formulated for molecules and explosive crystals that satisfactorily correlate with the experimental data.
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