新型低熔点氮杂环含能化合物分子设计与合成机理研究

项目名称： 新型低熔点氮杂环含能化合物分子设计与合成机理研究

项目编号： No.U1330135

项目类型： 联合基金项目

立项/批准年度： 2014

项目学科： 数理科学和化学

项目作者： 刘玉存

作者单位： 中北大学

项目金额： 84万元

中文摘要： 近年来学者们一直致力寻求TNT的替代物作为熔铸炸药的液相载体，以氮杂环为母体的结构修饰后可获得一类能同时兼顾能量与感度的高性能低熔点含能材料，因此氮杂环类物质成为新型低熔点含能化合物的主要研究方向之一。项目研究主要依据含能材料分子设计原则，设计以三唑、咪唑、吡唑、呋咱类及其衍生化合物为主的氮杂环化合物；结合遗传算法建立人工神经网络预测模型，构造分子结构与熔点、感度等性能参数关系，理论计算爆轰参数，筛选出以DNMT为代表的性能较好的目标物；对目标物进行合成实验与性能表征，确定出至少两种最佳的低熔点含能化合物，探索目标化合物的合成机理，开展优化实验研究，分析投料比、反应时间和反应温度等反应条件对合成产物得率与纯度的影响规律；同时对目标物的物理化学性能、爆轰性能和相容性等进行研究。初步开展应用研究，为熔铸炸药的液相载体选择提供理论基础和科学依据。

中文关键词： 含能材料；熔铸炸药；合成；爆轰性能；

英文摘要： In recent years, scholars have been working hard to seek a new liquid carrier of Melt-cast explosive in order to replace the conventional carrier TNT. High performance energetic materials of high energy, appropriate sensitivity and low melting point can be obtained, which used nitrogen heterocyclic compounds with modification structure. Therefore, nitrogen heterocyclic compounds became one of the main research driections in the field of new material with low melting point energetic compounds. The research project mainly based on the molecular design principles of the energetic materials, a kind of nitrogen heterocyclic compounds were designed which primary were the triazole, imidazole, pyrazole, furazan and their derivative compounds. The prediction models were established by using the artificial neural network combined with genetic algorithm, and the studied relationship between molecular structure and performance parameters, such as the melting points, sensitivity, ect. Theoretical calculation of detonation parameters was made so as to screen target objects which had better performance, for example DNMT. Synthesis and characterization of the target compounds was tested. Then elect at least two of the best low-melting-point energetic compounds. Explore the synthesis mechanism of the target compounds, and carry

英文关键词： energetic materials；cast explosives；synthesis；detonation property；