基于密度泛函理论的呋咱类高能化合物的结构和性能研究  

Structure and Properties of Furazan with High Energy Based on Density Functional Theory

作　　者：蒋雨荷 曾炼 吴金婷 李鸿波[1] 张建国 JIANG Yuhe;ZENG Lian;WU Jinting;LI Hongbo;ZHANG Jianguo(School of Materials Science and Engineering,Southwest University of Science and Technology,Mianyang 621010,Sichuan,China;State Key Laboratory of Explosion Science and Technology,Beijing Institute of Technology,Beijing 100081,China)

机构地区：[1]西南科技大学材料科学与工程学院,四川绵阳621010 [2]北京理工大学爆炸科学技术国家重点实验室,北京100812

出　　处：《西南科技大学学报》2021年第3期13-18,共6页Journal of Southwest University of Science and Technology

基　　金：爆炸科学与技术国家重点实验室(北京理工大学)开放项目(KFJJ20-03M);中央军委装备开发部重大专项(14021001040305-5)。

摘　　要：为研究呋咱化合物成为新型高能钝感炸药的可能性,以呋咱和1,2,4-噁二唑作为母体再连接不同含能基团设计出了系列呋咱类衍生物(AFOZ)。运用密度泛函理论,在B3LYP/6-311G*基组的水平下对AFOZ系列化合物的爆轰性能(爆热、爆速和爆压)、氧平衡和物理化学性质(密度、生成热等)进行了研究。结果表明:在化合物母体上引入配位氧和增加硝基的数量可以增加化合物的爆轰性能。AFOZ系列化合物的爆速分布范围8.41~8.91 km·s^(-1),爆压分布范围30.93~35.54 GPa,生成焓分布范围285.57~438.82 kJ·mol^(-1)。根据研究数据筛选出一种具有巨大潜力的高能不敏感炸药L7,其具有优异的爆轰性能和氧平衡。研究结果可为探索和合成新型高能不敏感炸药提供理论依据和数据参考。In order to study the possibility of furazan compounds as new high-energy insensitive explosives,this paper designed a series of furazan derivatives by using furazan and 1,2,4-oxtriazole as the matrix,and connecting different energetic groups.By using density functional theory,the detonation performance(explosion heat,detonation velocity,detonation pressure),oxygen balance,sensitivity performance and physicochemical properties(density,heat of formation,etc.)of the AFOZ series of compounds were studied at the level of the B3LYP/6-311G*basis set.The results show that the introduction of coordinated oxygen into the compound precursor can increase the detonation performance of the compound.The series of AFOZ compounds have a detonation velocity distribution range from 8.41 to 8.91 km·s^(-1),a detonation pressure distribution range from 30.93 to 35.54 GPa,a formation enthalpy distribution range from 285.57 to 438.82 kJ·mol^(-1).According to the research data,a high energy insensitive explosive with great potential is screened L7,which has excellent detonation performance and oxygen balance.The research work provides theoretical basis and basic data for exploring and synthesizing new high-energy insensitive explosives.

关 键 词：异呋咱 密度泛函理论 氧平衡 分子设计 爆轰性能 

分 类 号：TJ55[兵器科学与技术—军事化学与烟火技术] O64[理学—物理化学]