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.

中文翻译：

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自持点火能力与含能材料冲击敏感性之间的相关性

摘要敏感性是高能材料（EMs）的最重要特征之一，而揭示敏感性机理仍然是一个挑战。在这项工作中，我们发现自持点火能力是控制冲击灵敏度的主要因素，并提出了自燃传播系数（SIPC）来表示基于热释放和能垒的高能材料的分子分解能力。 。与现有的基于分子的模型相比，将SIPC与150多种具有高多样性的组分，结构和冲击敏感性的高能化合物相比较，可以验证SIPC与实验测得的冲击敏感性之间的相关性更高。SIPC的优势可以归因于它结合了热力学和动力学特性，并且更好地体现了冲击敏感性。此外，由于具有物理意义的SIPC在分子水平上具有很高的可及性，并且具有用于快速筛选的高可靠性，因此可以将其编码在高通量含能化合物设计程序中。