含能材料物理化学性能理论预估研究进展  

Research Progress in Theoretical Prediction of Physicochemical Properties for Energetic Materials

作　　者：严启龙[1] 宋振伟[1] 安亭[1] 张晓宏[1] 赵凤起[1] 

机构地区：[1]西安近代化学研究所燃烧与爆炸技术重点实验室,陕西西安710065

出　　处：《火炸药学报》2016年第5期1-12,共12页Chinese Journal of Explosives & Propellants

基　　金：国家自然科学基金(No.21303133;No.21473130)

摘　　要：从含能材料领域的最近发展成果出发,讨论了该领域的主要研究方向,重点论述了当前含能材料物理化学性能理论预估的最新成果,主要包括量子化学、分子动力学或者半经验QSPR建模的方法预估含能材料的感度、燃烧爆轰性能、反应活性、固化机制与力学性能的研究进展。总结了目前存在的主要技术壁垒,包括缺乏完备统一的含能材料性能标准实验数据库,没有自主知识产权的商业化含能材料性能计算软件,且国际上商业软件对含能材料的物理化学性能的可靠预测仅局限于爆轰性能和燃烧性能。文献调研表明,我国需要进一步加强该领域研究,最终建立一个能评价含能材料性能与安全的综合软件平台。Starting from the related achievements of recent development in the field of energetic materials,the main research direction in this field was discussed,and the latest achievements of theoretical prediction of the physicochemical properties of energetic materials were described in particular,mainly including quantum chemistry,molecular dynamics or semi empirical QSPR modeling approaches to predict the research progress in sensitivity,combustion and detonation performances,reaction activity,curing mechanism and mechanical properties of energetic materials.The main technical barriers existed at present were summarized,including the lack of complete and unified standard experimental database on performances of energetic materials,no commercial software with independent intellectual property rights to calculate the energetic material properties,and international commercial software with reliable predictors of physical and chemical properties of energetic materials is limited to the detonation performance and combustion performance.Literature research shows that China needs to further strengthen the research in this field,and finally build a comprehensive software platform that can evaluate the performance and security of energetic materials.

关 键 词：含能材料 物理化学性能 理论计算 量子化学 分子模拟 

分 类 号：TJ55[兵器科学与技术—军事化学与烟火技术] TQ560[化学工程—炸药化工]