Comparative characteristics of some experimental and computational methods for estimating Impact Sensitivity Parameters of Explosives

Abstract

This article presents some theoretical and experimental methods for estimating parameters of impact sensitivity. Possible relationships between the structures of compounds and the parameters characterizing the sensitivity of explosives to mechanical impact are analyzed.

Correlation between the bond dissociation energies and impact sensitivities in nitramine and polynitro benzoate molecules with polynitro alkyl groupings

“…e Experimental values were taken from ref. [26]. NO 2 energy: −205.072206 hartrees in b3lyp/6-31G* level and −205.533512 hartrees in b3p86/6-311g** level.…”

Molecular dynamics study of binding energies, mechanical properties, and detonation performances of bicyclo-HMX-based PBXs

“…As can be seen, it contains fewer H atoms and larger ring strain than HMX and may be able to exhibit superior explosive performance to HMX, which is one of the most powerful widely used explosives. Therefore, it inspired a significant history of interest in the structural and explosive properties since it was first reported [1][2][3][4][5][6][7][8][9][10][11][12][13][14].…”

Development of a QSPR model for predicting thermal stabilities of nitroaromatic compounds taking into account their decomposition mechanisms

“…Widely used in biology [13,14], toxicology [15,16] and drug design [17,18], their applications for physico-chemical properties increased since many years [19,20], particularly for the properties of energetic materials [21][22][23][24][25][26][27][28][29][30][31][32]. Their principle consists in developing a mathematic relationship connecting a macroscopic property of a compounds series to microscopic descriptors derived from their molecular structures, using a reliable experimental data set.…”