Review of the molecular and crystal correlations on sensitivities of energetic materials.
Highly efficient design on the levels of molecule and crystal, as well as formulation, is highly desired for accelerating the development of energetic materials (EMs) Sensitivity is one of the most important characteristics of EMs and should be compulsorily considered in the design. However, owing to multiple factors responsible for the sensitivity, it usually undergoes a low predictability. Thus, it becomes urgent to clarify which factors govern the sensitivity and what is the importance of these factors. The present article focuses upon the progress of the molecular and crystal correlations on the sensitivity, and the molecule based numerical models for sensitivity prediction in the past decades. On the molecular level, composition, geometric structure, electronic structure, energy and reactivity can be correlated with the sensitivity; while the sensitivity can be also related with molecular packing pattern, intermolecular interaction, crystal morphology, crystal size and distribution, crystal surface/interface and crystal defect on the crystal level. And most of these factors, in particle on the crystal level, have been employed as variables in numerical models for predicting sensitivity of categorized EMs. Besides, we stress that more attention should be paid to the sensitivity correlations on the inherent structures of EMs, molecule and crystal packing, because they can be readily dealt by molecular simulations nowadays, facilitating to reveal the physical nature of sensitivity.
Journal of hazardous materials