Correlation between the self-sustaining ignition ability and the impact sensitivity of energetic materials

Abstract

Sensitivity is one of the most important characteristics of energetic materials (EMs), and uncovering the sensitivity mechanism is still a challenge. In this work, we find that the self-sustaining ignition ability is a predominant factor governing the impact sensitivity, and propose the self-ignition propagation coefficient (SIPC) to represent the capability for molecular decomposition of energetic materials based on heat release and energy barrier. A higher correlation of the SIPC with the impact sensitivity measured experimentally is validated by applying it to more than 150 energetic compounds with a high diversity of components, structures and impact sensitivity, in contrast to those of the existing molecule-based models. The advantage of the SIPC can be attributed to the fact that it combines thermodynamics and kinetics and better represents the impact sensitivity. Moreover, the SIPC with a physical meaning can be encoded in a program for the high-throughput design of energetic compounds due to its high accessibility on the molecular level and high reliability for fast screening.