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2 Central European Journal of Energetic Materials

2 2020

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

Zohari Narges, Mohammadkhani Faezeh Ghiasvand

Central European Journal of Energetic Materials

2020

Vol. 17, no. 1

31--48

For designing a new energetic material with good performance, a knowledge of its density is required. In this study, the relationship between the densities of energetic co-crystals and their molecular structures was examined through a quantitative structure-property relationship (QSPR) method. The methodology of this research provides a new model which can relate the density of an energetic co-crystal to several molecular structural descriptors, which are calculated by Dragon software. It is indicated that the density of a co-crystal is a function of sp, OB, DU, nAT, as well as several non-additive structural parameters. The new recommended correlation was derived on the basis of the experimental densities of 50 co-crystals with various structures as a training set. The R2 or determination coefficient of the derived correlation was 0.937. This correlation provided a suitable estimate for a further 12 energetic co-crystals as a test set. Meanwhile, the predictive ability of the correlation was investigated through a cross validation method. Moreover, the new model has more reliability and performance for predicting the densities of energetic co-crystals compared to a previous one which was based on an artificial neural network approach. As a matter of fact, designing novel energetic co-crystals is possible by utilising the proposed method.

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

Zohari Narges, Montazeri Mahnaz, Hosseini Seyed Ghorban

Central European Journal of Energetic Materials

2020

Vol. 17, no. 4

492--505

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.