新型低熔点氮杂环含能化合物分子设计与合成机理研究

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 out the optimization of the experimental research. Analyze the influence of the reaction conditions, such as raw materials consumption, reaction time and reaction temperature on synthesis yield and product purity. At the same time, the performance of target compounds were tested comprehensively, for instance, physical and chemical properties, detonation performance and compatibility and so on. Conduct the applied research preliminary, which would provide a theoretical foundation and scientific basis to select the liquid carrier of the Melt-cast explosive.

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。

通过构建预测模型，确定分子结构与熔点、感度以及爆轰性能的关系，设计合成了一种新型低熔点含能化合物，通过红外光谱、核磁共振以及元素分析等对其结构进行表征，同时对其感度、熔点和爆轰性能进行了测试和计算，对MTNI和DNMT两种已经合成且综合性能良好的低熔点含能化合物进行了合成研究，同时开展优化实验，分析投料比、反应温度、反应时间等反应条件对目标化合物产率的影响规律，对DNMT和MTNI的熔点、感度和爆轰性能进行了研究。通过对MTNI、DNMT以及新型目标化合物的合成工艺及性能进行对比，筛选DNMT并对其进行百克级放大，最后以DNMT为熔铸载体，RDX和LLM-105为固相主体炸药进行了熔铸工艺研究，测试了配方的爆速、机械感度和装填密度，初步确定最佳配比。最终确定DNMT基熔铸炸药具有高密度、高能量钝感等优点，具有广泛的应用前景。