氮杂多环高能炸药的合成及稳定化机理研究

项目名称： 氮杂多环高能炸药的合成及稳定化机理研究

项目编号： No.U1530101

项目类型： 联合基金项目

立项/批准年度： 2016

项目学科： 数理科学和化学

项目作者： 陆明

作者单位： 南京理工大学

项目金额： 64万元

中文摘要： 为保持炸药的高能特性，同时提高生产和使用过程中的安全性，必须设计和合成新型高能低感单质炸药。本课题综合考虑多环分子骨架结构的环张力、环夹角及立体效应等因素，设计了一系列以六元环为基础拓展的多氮杂二环、三环、四环和六氮杂螺桨烷等类型的相对稳定的氮杂多环高能炸药化合物。通过分子力学和量子化学相结合的方法，对设计的化合物进行性能理论计算，分析结构与性能的构效关系，研究其结构与能量、安全性（感度、稳定性）之间的规律性，获得氮杂多环高能炸药的稳定化机理；筛选拟合成的目标炸药化合物分子；通过缩合、硝化等有机合成反应条件的筛选和优化，获得相对稳定的、高能低感的多环氮杂炸药，并完成结构、性能的表征、主要爆轰参数的实测，最终提供1-2个能量与RDX相当，感度与TNT相当的新型氮杂多环炸药样品。本项目将丰富高能低感单质炸药的设计与合成理论，对提高含能材料和武器装备的安全性，具有重要的学术意义和应用价值。

中文关键词： 高能低感炸药；设计；合成；结构与性能；稳定性

英文摘要： In order to maintain high energetic property of explosives and at the same time increase the security during their production and application process, design and synthesis of novel explosives with both low sensitive and high energetic property is urgently required. In this work, with various factors considered including ring strain, angle and steric effect of polycyclic molecule skeleton structures, a series of aza-polycyclic high explosive compounds of relative high stability are designed based on six-membered ring, such as aza-bicyclic, aza-tricyclic, aza-tetracyclic and hexaaza propellane compounds. Theoretical calculations of these compounds are performed combing Molecular Mechanics and Quantum Chemistry method. Their structure-activity relationship, regularity among structures, energy and security (sensitivity, stability) could be studied in detail to obtain stabilization mechanism for aza-polycyclic high explosives. Target compounds are also screened, and their synthetic conditions of reactions such as condensation and nitrification are optimized so as to obtain high explosives with relative high stability and energy. Characterization of structure, performance, tests of major detonation parameters are supposed to be accomplished in this research. Finally, one or two samples novel aza- polycyclic explosives would be provided with energy comparable to RDX and sensitivity similar to TNT. This project would enrich the design and synthesis theories of insensitive high explosives and what’s more, exhibits both great academic significance and application value in improving the security of energetic materials and weaponry.

英文关键词： high energetic and insensitive explosives;design;synthesis;structure and property;stabilization