Estimation of the Detonation Pressure of Co-crystal Explosives through a Novel, Simple and Reliable Model

Abstract

The detonation properties of energetic co-crystals have a substantial role in the design of new co-crystals and it is necessary to know about them. In this study, a linear relationship is proposed between the detonation pressure of energetic co-crystals and their molecular structures via a quantitative structure property relationship (QSPR) method. This model assumes that the detonation pressure of an energetic co-crystal is a function of nN, Mw, nC/nH and nO/nH. The new model was obtained based on the calculated detonation pressures of 39 co-crystals as a training set. The R2 or determination coefficient of the acquired model was 0.9409. This novel correlation provided a proper assessment for a further 12 energetic co-crystals as a test set. Additionally, the root mean square and average absolute deviation of this newly presented correlation were found to be 2.249 and 1.716 GPa, respectively. As a consequence, the proposed correlation can also be utilized to design new energetic co-crystals