取代呋咱类含能材料结构性能关系研究

项目名称： 取代呋咱类含能材料结构性能关系研究

项目编号： No.U1304111

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： 李小红

作者单位： 河南科技大学

项目金额： 30万元

中文摘要： 高氮含能化合物及其含能材料是新型含能材料领域的研究热点之一。相比于传统的含能材料, 高氮含能材料具有很多优异或独特的理化性能和爆轰性能。为此，本项目采用B3LYP，B3P86 密度泛函方法研究新型高氮化合物呋咱类含能材料的分子结构、热力学参数和爆轰参数等特性，并研究其红外光谱；利用DOS下自编程序对呋咱类含能材料的热力学函数进行计算；理论上在常温常压下建立呋咱类含能材料的分子结构与其热力学参数、爆轰参数之间的定量关系；进一步研究高温高压下呋咱类含能材料的分子结构与其热力学参数、爆轰参数之间的定量关系，分析压强和温度对结构参数和热力学参数等的影响。本研究可从原子与分子水平上探讨呋咱类含能材料结构与其物理、化学和爆炸、爆轰性能之间的规律性联系，获得能量与安全性能规律，不仅具有理论和学术上的重要意义，而且对含能材料的分子设计提供理论根据和实际指导。

中文关键词： 呋咱；热力学参数；爆轰参数；密度泛函方法；热稳定性

英文摘要： Compared with traditional energetic materials, high nitrogen energetic compound and its derivatives are the hot areas of the energetic materials on account of their excellent or particular physics and chemistry performance and explosive capability. The program predicts the molecular structures, thermodynamic parameters and detonation parameters of new high nitrogen compound furazan derivatives by density functional B3LYP and B3P86 methods. The IR spectra are also investigated. The thermodynamic functions of furazan derivatives are calculated by self-programming procedure. The quantitative structure-property relationships under normal pressure and temperature are theoretically found between molecular structure and thermodynamic parameters, molecular structure and detonation parameters. The quantitative structure-property relationships under high pressure and temperature are further investigated and the effects of pressure and temperature on structural parameters and thermodynamic parameters are analyzed. From atomic and molecular level, the study discusses the relationship between molecular structures of furazan derivatives and their physical, chemical and detonation properties and obtains the regularity of energy and safety performance. This study not only has the theoretical and academic significance, but also

英文关键词： furazan；thermal parameter；detonation parameter；density functional method；thermal stability