5-氨基四唑硝仿盐的理论计算  

Theoretical Computation of 5-Aminotetrazolium Nitroformate

作　　者：刘威[1] 李玉川[1] 李小童[2] 杨雨璋[1] 林秋汉[1] 庞思平[1] 

机构地区：[1]北京理工大学材料学院,北京100081 [2]国家知识产权局专利审查协作中心,北京100190

出　　处：《含能材料》2013年第2期213-216,共4页Chinese Journal of Energetic Materials

基　　金：国家自然科学基金委员会与中国工程物理研究院联合基金(批准号:11176004)

摘　　要：采用量子化学方法研究了5-氨基四唑硝仿盐的结构和性能,计算了5-氨基四唑硝仿盐的密度、生成热、爆速、爆压等,其预测密度为1.93g·cm-3,估算爆速和爆压分别为9.47km·s-1和38.82GPa,爆轰性能高于TNT,RDX和HMX。The structure and properties of 5-aminotetrazolium nitroformate were studied using quantum chemistry method. The density, heat of formation, detonation velocity and pressure were calculated. The calculated density was 1.93 g . cm 3, and the detonation velocity and pressure were 9.47 km. s-1 and 38.82 GPa, respectively. The detonation properties were better than those of TNT, RDX, HMX.

关 键 词：物理化学 5-氨基四唑 硝仿 离子盐 爆轰性能 

分 类 号：TQ560.1[化学工程—炸药化工]