Assessment of electrostatic discharge sensitivity of nitrogen-rich heterocyclic energetic compounds and their salts as high energy-density dangerous compounds: A study of structural variables

Abstract

Nitrogen-rich heterocyclic energetic compounds (NRHECs) and their salts have witnessed widespread synthesis in recent years. The substantial energy-density content within these compounds can lead to potentially dangerous explosive reactions when subjected to external stimuli such as electrical discharge. Therefore, developing a reliable model for predicting their electrostatic discharge sensitivity (ESD) becomes imperative. This study proposes a novel and straightforward model based on the presence of specific groups (–NH₂ or -NH-, $-N=N^{+}-O^{-}$ and –NNO₂, -ONO₂ or -NO₂) under certain conditions to assess the ESD of NRHECs and their salts, employing interpretable structural parameters. Utilizing a comprehensive dataset comprising 54 ESD measurements of NRHECs and their salts, divided into 49/5 training/test sets, the model achieves promising results. The Root Mean Square Error (RMSE), Mean Absolute Error (MAE), and Maximum Error for the training set are reported as 0.16 J, 0.12 J, and 0.5 J, respectively. Notably, the ratios RMSE(training)/RMSE(test), MAE(training)/MAE(test), and Max Error(training)/Max Error(test) are all greater than 1.0, indicating the robust predictive capabilities of the model. The presented model demonstrates its efficacy in providing a reliable assessment of ESD for the targeted NRHECs and their salts, without the need for intricate computer codes or expert involvement.