苯类耐热炸药分子设计及性能预测  

Molecular design and property of benzene heat-resistant explosive

作　　者：朱煜 王建华 段英杰 温旭 谭明 Zhu Yu;Wang Jianhua;Duan Yingjie;Wen Xu;Tan Ming(School of Environmental and Safety Engineering,North University of China,Taiyuan 030051;Sichuan Huachuan Industries Co.,Ltd.,Chengdu 610106)

机构地区：[1]中北大学环境与安全工程学院,太原030051 [2]四川华川工业有限公司,成都610106

出　　处：《化工新型材料》2022年第10期241-246,251,共7页New Chemical Materials

基　　金：国家自然科学基金(2140316)。

摘　　要：为获得耐热温度大于330℃,并有望替代1,3,5-三氨基-2,4,6-三硝基苯(TATB)的耐热炸药,通过收集63种苯类含能化合物的熔点数据,分析苯环上所含取代基的位置、种类、数量等因素对苯类衍生物熔点的影响规律,并根据这一规律设计出几种有望成为耐热炸药的苯衍生物分子。运用密度泛函理论,计算苯类含能化合物的几何结构、密度、爆轰参数、熔点以及撞击感度。结果表明:设计出的9种化合物,密度均在1.576~2.160g/cm^(3)之间,爆速均在6.630~9.543km/s之间,爆压均在18.231~46.247GPa之间,熔点均在219.982~358.006℃,其中一些化合物的爆轰性能可与优良耐热炸药PYX(爆速=6950m/s)相当。根据理论计算结果,筛选出潜在的新型耐热炸药3,3′,5,5′-四氨基-2,2′,4,4′,6,6′-六硝基偶氮苯(BTAHNAB),其密度为1.868g/cm^(3),爆速和爆压分别为8.489km/s和33.296GPa,熔点达到358.006℃,特性落高为49.91cm。In order to obtain heat-resistant explosive with heat-resistant temperature greater than 330℃,which is expected to replace 1,3,5-tri-amino-2,4,6-trinitrobenzene(TATB),the melting point data of sixty-three kinds of benzene-containing energetic compounds were collected to analyze the position, type, quantity and other factors of the substituents on the benzene ring.The law of influence on the melting point of benzene derivatives, and based on this law, several benzene derivative molecules that were expected to become heat-resistant explosives were designed.Using density functional theory, the geometric structure, density, detonation parameters, melting point and impact sensitivity of benzene energetic compounds were calculated.The results shown that the densities of the 9 compounds designed were all between 1.576~2.160 g/cm^(3),the detonation speeds were all between 6.630 and 9.543 km/s, the explosion pressures were all between 18.231~46.247 GPa, and the melting points were all between 219.982~358.006℃,the detonation performance of some of these compounds was comparable to that of the excellent heat-resistant explosive PYX(D=6950 m/s).According to the theoretical calculation results, the potential new heat-resistant explosive 3,3′,5,5′-tetraamino-2,2′,4,4′,6,6′-hexanitroazobenzene(BTAHNAB) was screened out.Its density was 1.868 g/cm^(3),the detonation velocity and detonation pressure were 8.489 km/s and 33.296 GPa, the melting point reached 358.006℃,characteristic drop height was 49.91 cm.

关 键 词：耐热炸药 苯衍生物 高熔点 爆轰参数 分子设计 

分 类 号：TJ55[兵器科学与技术—军事化学与烟火技术] O62[理学—有机化学]