TMETN/NG混合增塑剂及NC共混体系的性能模拟  

Simulation on the Properties of TMETN/NG Mixed-plasticizers/NC Blends

作　　者：陈京 刘萌[1] 何琦文[1] 马义丁 徐抗震[2] 樊学忠[1] CHEN Jing 1 , LIU Meng 1 , HE Qi-wen 1 , MA Yi-ding 1 , XU Kang-zhen 2 , FAN Xue-zhong 1(1. Xi′an Modern Chemistry Research Institute, Xi′an 710065, China; 2. School of Chemical Engineering, Northwest University, Xi′an 710069, Chin)

机构地区：[1]西安近代化学研究所,陕西西安710065 [2]西北大学化工学院,陕西西安710069

出　　处：《含能材料》2018年第6期483-488,共6页Chinese Journal of Energetic Materials

基　　金：国家自然科学基金项目(21703167)

摘　　要：为了探索高能钝感混合增塑剂与含能粘合剂相互作用对于体系性能的影响,以硝化棉(NC)为粘合剂,构建了含有三羟甲基乙烷三硝酸酯(TMETN)、硝化甘油(NG)以及三种不同质量比TMETN/NG混合增塑剂的五种共混模型。采用Materials Studio软件,利用分子动力学(MD)方法模拟了各共混体系的相互作用、力学性能、径向分布函数、O—NO2最大引发键长(Lmax)等参数。结果表明,共混模型中TMETN含量增加时,共混体系的结合能降低。含有混合增塑剂的共混模型力学性能优于单组分增塑剂共混模型。NG与TMETN质量比为3∶1时,两种硝酸酯增塑剂可以同时与NC建立强的氢键作用,并为共混体系提供较高的模量与较低的最大引发键长。结果显示,调整混合增塑剂质量比可以增强体系各组分的相互作用,从而提升共混体系的力学性能及引发键的稳定性。To explore the effect of interactions between insensitive high energy mixed-plasticizers and energetic binders on the system,taking nitrocellulose（NC）as binder,five kinds of blending models which contain2-methyl-2-[（nitrooxy）methyl]propane-1,3-diyl dinitrate（TMETN）,nitroglycerin（NG）,and three kinds of TMETN/NG mixed-plasticizers with different mass ratio were constructed.The interactions,mechanical properties,radial distribution functions,and maximum trigger bond（O—NO2）length（Lmax）etc.parameters for each blending system were simulated by molecular dynamics method using Materials studio software.Results show that the binding energy of blending system is decreased when the content of TMETN is increased in the blending models.The mechanical properties of blending model containing mixed-plasticizers are better than those of blending model of single component plasticizer.When the mass ratio of NG to TMETN is 3∶1,two kinds of nitrate plasticizers can establish strong hydrogen bond interactions with NC at the same time,and provide higher modulus and lower maximum trigger bond length for blending system,revealing that adjusting the mass ratio of mixed-plasticizers can enhance the interactions between compositions of each system thus the mechanical properties and stability of trigging bond of the blending system are improved.

关 键 词：分子动力学(MD) 混合增塑剂 力学性能 感度 氢键 三羟甲基乙烷三硝酸酯(TMETN) 

分 类 号：TJ55[兵器科学与技术—军事化学与烟火技术] O631[理学—高分子化学]