火炸药学报2017，Vol.40Issue(3)：21-26,52,7.DOI:10.14077/j.issn.1007-7812.2017.03.003
氮杂双环硝胺类含能材料的分子结构与性能的关系
Relationship between Molecular Structure and Properties of the Energetic Materials of Aza-bicyclic Nitramine
摘要
Abstract
The molecular structures of energetic materials of nine aza-bicyclic nitramine with different functional groups and parent ring structure were calculated and studied under B3LYP 6-31++G (d, p) calculation accuracy using density fuctional theory (DFT) with Gassian03 software.The relationship between the structure and properties was analyzed.Their geometry configurations were optimized.The molecular volume and energy etc.were obtained via.calculation.Based on this, the density, detonation properties and sensitivities of the materials were calculated.Through comparison of the molecular structure, the effects of different functional groups and structure of rings on the properties of this kind of energetic materials were studied from the aspects of density, heat of formation, detonation properties and stability etc.The functional groups and structure of bicyclic nitramine compounds were obtained via.comparison.The results show that bicyclic nitramine structure is conducive for stable structure, formation of a compact space layout and improvement of impact sensitivity and density.At the same time, the introduction of carbonyl group and approaching zero oxygen balance are good technology process to improve the performance of such kind of energetic materials.关键词
含能材料/双环硝胺/爆轰性能/DFT/密度泛函理论/高能量密度材料Key words
energetic materials/bicyclec nitramine/detonation property/DFT/density functional theory/high energy density material分类
军事科技引用本文复制引用
周长肖,申程,陆明..氮杂双环硝胺类含能材料的分子结构与性能的关系[J].火炸药学报,2017,40(3):21-26,52,7.基金项目
国家自然科学基金委员会和中国工程物理研究院联合基金资助项目(No.U1530101) （No.U1530101）
