Link between Density and Molecular Structures of Energetic Azido Compounds as Green Plasticizers

Abstract

In this study a new correlation for predicting the density of energetic organic azido compounds through multiple linear regression method is proposed. The methodology assumes that the density of energetic azido compounds is a function of optimum elemental composition and several molecular structure descriptors. The new proposed correlation is derived on the basis of experimental density values of 38 energetic azido compounds with different molecular structure as training set. The determination coefficient of the new correlation is 0.971. Also, it has the root mean square deviation (RMSD) and the * Dr. Narges Zohari Fax: +982122970195

Detonation Velocity Assessment of Energetic Cocrystals Using QSPR Approach

“…[16] The two key properties of explosives, which are related to the density are described in terms of detonation velocity and pressure. [24] The aim of this work is to propose a new model to relate the detonation velocity of energetic cocrystals to their molecular structure through multiple linear regression method (MLR). The detonation velocity is directly proportional to the density according to the Kamlet-Jacobs equation.…”

Prediction of the Density of Energetic Co-crystals: a Way to Design High Performance Energetic Materials

“…Fathollahi et al [23] have predicted the densities of energetic co-crystals through the QSPR approach using an artificial neural network. Moreover, Zohari et al [24] have found a link between the densities and molecular structures of energetic azido compounds used as green plasticizers. Keshavarz et al [25] have successfully predicted the densities of energetic compounds through their molecular structures.…”

Reliable Evaluation of Ignition Delay Time of Imidazolium Ionic Liquids as Green Hypergolic Propellants by a Novel Theoretical Approach

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