Using the QSPR Approach for Estimating the Density of Azole‐based Energetic Compounds

Abstract

The relationship between density of energetic azole-based compounds and their molecular structure is investigated through quantitative structure-property relationship (QSPR) approach. The methodology of this work introduces a new model, which related density of azole-based energetic compounds to the optimum elemental composition, the degree of unsaturation (DoU) of the compounds, presence of nitroimino group in the structural formula, as well as several nonadditive structural parameters. The presence of nitroimino functional group and also increasing the value of n O /n N in the formula of these compounds can enhance their density. The correlation is derived on * Dr. N. Zohari Cross validation methods are used for checking the predictive ability of the developed model through QSPR approach. Leave-one-out cross-validation (Q 2 LOO ), which is defined by the below Equation (2), is chosen to explain internal validation. [29,30] Table 4. Comparison of the predicted density with computational data as test set.

A property-oriented adaptive design framework for rapid discovery of energetic molecules based on small-scale labeled datasets

“…Thus, some ML-based works were utilized to quickly predict some properties of energetic materials, such as decomposition temperature, 14 melting point, 15 autoignition temperature, 16 sensitivity and density. 17,18 However, as mentioned above, the labeled data of the energetic compounds are very limited. Consequently, the applications of ML in the energetic materials generally suffer from prediction uncertainties when extrapolated to unknown chemical space.…”

Detonation Velocity Assessment of Energetic Cocrystals Using QSPR Approach

“…[15] Landenberger et al have also synthesized some cocrystals of HMX. [23] Moreover, they have successfully found the link between density and molecular structures of energetic azido compounds as green plasticizers. The detonation velocity is the motion of the wave of explosion throughout the explosive material which varies from millimeters per second to kilometers per second.…”

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

“…There are numerous reports in this field. Zohari et al [22] have predicted the density of azole-based compounds. Fathollahi et al [23] have predicted the densities of energetic co-crystals through the QSPR approach using an artificial neural network.…”