Unraveling the impact sensitivity mechanism of energetic materials from vibrational and electronic energy transfer.

Clarifying the sensitivity mechanism of explosives is a key prerequisite for developing energetic materials (EMs) with both low sensitivity and high detonation performance. In this study, we propose a sensitivity mechanism for energetic materials. We find that the acceleration of heat energy transfer from phonons to doorway vibrations results in a reduced transfer time to the target mode, thereby increasing the compound's impact sensitivity. Delocalization of the initially broken chemical bond's electrons subsequently facilitates the transfer of energy to neighboring molecules, effectively preventing the formation of hot spots. Remarkably, we establish a robust correlation between impact sensitivities and the parameter ζ, exhibiting a correlation coefficient (R2 = 0.985). We expect that this elucidated sensitivity mechanism will serve as a crucial tool in predicting the impact sensitivities of EMs, paving the way for the development of advanced and safer explosive materials.