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Correlation between the Self-Sustaining Ignition Ability and the Impact Sensitivity of Energetic Materials
Energetic Materials Frontiers ( IF 3.3 ) Pub Date : 2020-06-01 , DOI: 10.1016/j.enmf.2020.06.002
Xiaoxue Xiong , Xudong He , Ying Xiong , Xianggui Xue , Haijun Yang , Chaoyang Zhang

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:

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。
更新日期:2020-06-01
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