Predicting impact sensitivities for an extended set of energetic materials via the vibrational up-pumping model: molecular-based structure-property relationships identified

Abstract

Herein, we have applied the vibrational up-pumping model to predict the mechanically-induced impact sensitivities of a set of 33 molecular energetic crystals. Overall, the model can successfully identify and rank the compounds that are most sensitive to mechanical initiation, but offers poor differentiation between compounds with lower sensitivity. Further developments to include the effects of trigger bond activation led to significant improvements in predictive capability. We show that this structure-property model highlights the importance of molecular flexibility in predicting impact sensitivity, and furthermore, we show that the Kier Molecular Flexibility index, which can be obtained from a SMILES string, offers a simple molecular-based descriptor that goes some way towards predicting the sensitivity of EMs.