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The New Descriptors Effective on the Detonation Performance of Aluminized Explosives
Author(s) -
Zohari Narges,
Roosta Saeed Tavangar,
Shariati Azam
Publication year - 2020
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.202000068
Subject(s) - detonation , explosive material , detonation velocity , correlation coefficient , materials science , loo , quantitative structure–activity relationship , thermodynamics , standard deviation , chemistry , computational chemistry , mathematics , statistics , physics , organic chemistry , stereochemistry
The relationship between detonation velocity and the elemental composition of components of aluminized explosives are assessed through quantitative structure‐property relationship (QSPR). Here, two new reliable, simple models are proposed for estimating aluminized explosives detonation heat and velocity based on molecular structure by applying QSPR. In this methodology it is assumed that these two detonation parameters can be presented as a function of elemental composition, density and several structural parameters. This new correlation of heat detonation has determination coefficient of 0.930, root mean square deviation (RMSD) of 324.4 and average absolute deviation (AAD) of 446kJ · kg –1 for 36 aluminized explosives with different molecular structures as the training set. The predictive power of this new correlation is checked through a cross validation method. Statistical parameters reveal relatively good result for this correlation. Also, the determination coefficient of detonation velocity for the other new model is 0.960 and it has 151.1 (RMSD) and 107.9 m · s –1 (AAD) for 42 aluminized explosives with different molecular structures as training set. Reliability and validity of new correlation investigated ( Q 2 Ext = 0.948, Q 2 LOO = 0.938, and Q 2 LMO = 0.937). The good ability of this new model for prediction detonation velocity of aluminized explosives are confirmed.