含能晶体危化品降感研究进展
基金项目:
国家自然科学基金联合基金（U1810206）；国家自然科学基金（51774172）。
Research Progress in Reducing the Sensitivity of Energetic Crystalline Hazardous Chemicals
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摘要:为提高含能晶体危化品的安全性，简述了含能晶体危化品高感度的原因及危害，综述了提高晶体品质、制备共晶、添加钝感剂及钝感包覆等降感实验方法的研究现状，以及理论计算方法应用于含能晶体危化品降感研究的发展现状。基于此，认为影响含能晶体危化品感度的本质原因是分子间相互作用；通过实验方法进行降感研究成本高、周期长、危险性大且表征手段具有局限性；通过量子化学计算和分子动力学模拟等手段，从微观层面上建立分子间相互作用、晶体结构及感度之间的关系，指导设计新型低感度含能晶体，将是发展所趋。
Abstract:In order to improve the safety of energetic crystalline hazardous chemicals, the causes and hazards of high sensitivity of energetic crystalline hazardous chemicals were briefly described. The research status of desensitization experimental methods such as improving the quality of crystal, preparing cocrystal, adding insensitive agent and coating were summarized, as well as the development status of theoretical calculation methods applied to desensitization research of energetic crystalline hazardous chemicals. Based on this, it is considered that the essential reason affecting the sensitivity of energetic crystalline hazardous chemicals is intermolecular interaction. The study of desensitization by experimental methods is costly, long-term, dangerous, and the means of characterization are limited; By means of quantum chemical calculation and molecular dynamics simulation, the relationship between molecular interaction, crystal structure and sensitivity at the micro level would be established, which can guide the design of new low sensitive energetic crystals, and would be a general development trend.
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