层状含能材料设计方法研究进展  

Research Advance on the Design Strategies of Layered Energetic Materials

作　　者：何晓凯 曹意林 刘英哲[1,2] HE Xiao-kai;CAO Yi-lin;LIU Ying-zhe(Xi′an Modern Chemistry Research Institute,Xi′an 710065,China;Xi′an Key Laboratory of Liquid Crystal and Organic Photovoltaic Materials,Xi′an 710065,China)

机构地区：[1]西安近代化学研究所,陕西西安710065 [2]西安市液晶与有机光电转换材料重点实验室,陕西西安710065

出　　处：《火炸药学报》2023年第5期378-389,I0008,共13页Chinese Journal of Explosives & Propellants

基　　金：国家自然科学基金(No.22275145)。

摘　　要：综述了层状含能材料的国内外最新研究进展,详细讨论了层状含能材料的主要设计策略:一是基于经验直觉的设计方法,典型思路有内环化反应、双边修饰、层内氢键匹配、面对面π-π堆积策略等;二是基于化学理论计算的设计方法,设计理念在于搜索热力学稳定的二聚体和晶体结构预测方面;三是基于机器学习的设计方法,设计思路主要体现在加速层状堆积模式的筛选和对材料性质的快速预测。最后,对层状含能材料设计工作的未来发展方向提出了展望,例如,基于统计学规律深入理解层状含能材料的构效关系以及构建适合层状含能材料的特征描述体系。附参考文献85篇。The latest research progress of layered crystal packing energetic materials at home and abroad is overviewed,and the design strategies of layered energetic materials are discussed in details.The first category is driven by experience and intuition of chemists,with the typical methods including internal cyclization reaction,bilateral modification,intra-layer hydrogen bond matching,face-to-faceπ-πstacking strategies,etc.The second category is based on theoretical quantum chemistry simulations,and the design ideas usually come from searches for thermodynamically stable dimers as well as predictions of crystalline structures.The third category is the machine learning approach,which has shown great advantages over the field of efficient screening of layered stacking patterns and predictions of related properties.Finally,the perspectives of the future development for design of layered energetic materials are presented,the examples including the investigation of intrinsic principles hidden in structure-activity relationships of layered energetic materials using statistical tools and the construction of a family of featuring methods that manage to describe layered energetic materials with good accuracies.85 references are attached.

关 键 词：层状含能材料 设计策略 机器学习 内环化反应 双边修饰 层内氢键匹配 面对面π-π堆积策略 

分 类 号：TJ55[兵器科学与技术—军事化学与烟火技术] TQ564[化学工程—炸药化工]