CBNT与高聚物黏结剂界面作用的分子动力学模拟  

Molecular Dynamics Simulation on the Interface Interactions of CBNT and Polymers

作　　者：陈泽源 王小军 苟瑞君 李志华 何益艳 张树海 CHEN Ze-yuan;WANG Xiao-jun;GOU Rui-jun;LI Zhi-hua;HE Yi-yan;ZHANG Shu-hai(School of Environment and Safety Engineering,North University of China,Taiyuan 030051,China;Gansu Yinguang Chemical Industry Group Co.,Ltd.,Baiyin Gansu 730900,China)

机构地区：[1]中北大学环境与安全工程学院,山西太原030051 [2]甘肃银光化学工业集团有限公司,甘肃白银730900

出　　处：《火炸药学报》2018年第5期479-483,505,共6页Chinese Journal of Explosives & Propellants

摘　　要：为改善5,5′-二硝胺基-3,3′-联-1,2,4,-三唑碳酰肼盐(CBNT)炸药的安全性和力学性能,提高其实际使用价值,以CBNT为基,分别和氟橡胶(F2311)、氟树脂(F2314)、乙烯-乙酸乙烯酯共聚物(EVA)构建了3种CBNT基高聚物黏结炸药(PBX)模型,并对其进行了298K-NPT分子动力学(MD)模拟。结果表明,CBNT/F2314的结合能最大,表明CBNT/F2314的稳定性和相容性更佳;质量分数约5%黏结剂的加入使CBNT中N-NO2的最大键长减小,平均键长基本不变;径向分布函数g(r)揭示了黏结剂与基炸药CBNT的界面相互作用方式,表明3种黏结剂分子与CBNT间均存在氢键作用;与CBNT炸药相比,加入质量分数约5%黏结剂(F2311、F2314或EVA)的PBX刚性减小,延展性增强,且以F2311的改善效果最佳,表明黏结剂F2311较F2314和EVA在改善炸药力学性能进而致钝方面效果更佳。To improve the safety,mechanical properties and enhance its practical application value of 5,5’-dinitramino-3,3’-bi[1,2,4-triazolate]carbohydrazide salt(CBNT),fluorine(F2311),fluorine resin(F2314)and ethylene-vinyl acetate copolymer(EVA)were added into CBNT to construct three kinds of CBNT-based polymer-bonded explosive(PBX)models respectively,and then the 298 K-NPT molecular dynamics(MD)simulation was conducted.The results show that the binding energy between CBNT and F2314 is the largest,indicating that the stability and compatibility of CBNT/F2314 are better.The addition of binder with a mass fraction of about 5%makes the maximum bond length of N-NO2 in CBNT decrease,while the average bond length of N-NO2 is basically unchanged.The radial distribution function(g(r))reveals the interface interaction between three kinds of binders and CBNT based explosives,indicating that hydrogen bond exists between the three kinds of binder molecules and CBNT.In comparison with CBNT,the rigidity of PBXs containing a mass fraction of about 5%binder(F2311,F2314 or EVA)is decreased and the ductility is enhanced.Among three binders,the improvement of F2311 is the best,indicating that the desensitizing effect of F2311 caused by improving the mechanical properties of explosive is better than that of F2314 and EVA.

关 键 词：5 5’-二硝胺基-3 3’-联-1 2 4 -三唑碳酰肼盐(CBNT) 高聚物黏结炸药 PBX 分子动力学模拟 界面相互作用 力学性能 

分 类 号：TJ55[兵器科学与技术—军事化学与烟火技术] O641[理学—物理化学]