摘要
以新型高能产气衍生物为目标,以三嗪环为基本结构单元,引入硝基、氨基、叠氮基为含能基团,设计了15种三嗪环含能化合物;运用密度泛函理论,计算了三嗪环类含能化合物的几何结构、密度、生成焓、爆轰参数、单位质量的产气量以及撞击感度。结果表明,15种化合物密度在1.382～1.786g/cm^3之间,爆速分布范围为5.320～8.901km/s,爆压分布范围为16.159～38.415GPa,单位质量化合物的产气量分布范围为647.8～932.9cm^3/g。不同含能基团对产气量的贡献大小顺序为:—NH_2>—N_3>—NO_2;—NO_2对能量的贡献高于—N_3与—NH_2。根据理论计算结果,筛选出潜在的高能产气三嗪环衍生物为2-氨基-4,6-二硝基-1,3,5-三嗪,其生成焓为586.256kJ/mol,爆速与爆压分别为8.43km/s和30.958GPa,产气量高达843.01cm^3/g,特性落高为27cm。
Taking the new high-energy gas-producing derivatives as targets,fifteen kinds of energetic compounds with triazine ring were designed using triazine ring as basic structural unit,and introducing the nitro,amino and azide groups as energetic ones.The geometrical structure,density,enthalpy of formation,detonation parameters,gas production amount per unit mass and impact sensitivity of triazine ring-containing energetic compounds were calculated by density functional theory.The results show that the density of 15 kinds of compounds is between 1.382-1.786 g/cm^3,the detonation velocity range is 5.320-8.901 km/s,the detonation pressure distribution range is 16.159-35.088 GPa,and the gas production amount distribution per unit mass is 647.8-932.9 cm^3/g.The contribution of different energetic groups to gas production amount is as follows:-NH2﹥-N3﹥-NO2,but-NO2 contributes more to energy than-N3 and-NH2.According to the theoretical calculation results,the potential high-energy gas-producing triazine ring derivative was selected as 2-amino 4,6-dinitro-1,3,5-triazine with the enthalpy of formation of 586.256 kJ/mol,the detonation velocity of 8.43 km/s and the detonation pressure of 30.958 GPa,the gas production amount of 843.01 cm^3/g,and the characteristic drop height of 27 cm.
作者
段英杰
王建华
荆苏明
王国栋
武秋红
DUAN Ying-jie;WANG Jian-hua;JING Su-ming;WANG Guo-dong;WU Qiu-hong(School of Environment and Safety Engineering,North University of China,Taiyuan 030051,China;Army Engineering University,Shijiazhuang 050003,China)
出处
《火炸药学报》
EI
CAS
CSCD
北大核心
2019年第1期41-47,I0002,共8页
Chinese Journal of Explosives & Propellants
基金
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(No.U1330135)
关键词
有机化学
1
3
5-三嗪
气体发生剂
高能产气衍生物
三嗪环含能化合物
密度泛函理论
DFT
organic chemistry
1,3,5-triazine
gas generator
high-energy gas-producing derivatives
triazine ring-containing energetic compounds
density functional theory
DFT
