New approach for predicting crystal densities of energetic materials†‡

Abstract

Predicting crystal density of energetic materials accurately critically impacts assessment of their detonation potential, with higher density directly improving energetic performance. This new approach will help in density prediction to enable accelerated computational material discovery. By refining Politzer's approach using rigorously validated B3LYP quantum calculations and Multiwfn's precise structural elucidation, our optimized protocol substantially enhances predictive accuracy, marking a significant leap over traditional approaches. This streamlined and efficient framework spearheads high-fidelity virtual screening to transformatively expedite the development of novel, potent energetic candidates. Moreover, this research accentuates the decisive impact of refined computational techniques on elucidating structure–property relationships early-on, paving the way to accelerated development of promising energetic materials. Future work may concentrate on expanding training datasets to further improve model robustness and computational efficiency. Overall, this transformative density prediction workflow delivers a more precise approach to fundamentally advanced energetic material innovation.