DNTF与高聚物相容性的分子动力学模拟  

Molecular Dynamics Simulation of the Compatibility of DNTF With Polymers

作　　者：王生辉 巨荣辉[2] 罗一鸣[2,3] 肖继军 马海霞 WANG Sheng-hui;JONG Rong-hui;LUO Yi-ming;XIAO Ji-jun;MA Hai-xia(School of Chemical Engineering,Northwest University/Xi′an Key Laboratory of Special Energetic Materials,Xi′an 710069,China;Xi′an Modern Chemistry Research Institute,Xi′an 710065,China;Rocket Force University of Engineering,Xi′an 710025,China;Molecules University of Science and Technology,School of Chemical Engineering,Nanjing University of Science and Technology,Nanjing 210094,China)

机构地区：[1]西北大学化工学院/西安市特种能源材料重点实验室,陕西西安710069 [2]西安近代化学研究所,陕西西安710065 [3]火箭军工程大学,陕西西安710025 [4]南京理工大学化工学院/分子与材料计算研究所,江苏南京210094

出　　处：《含能材料》2023年第1期61-69,共9页Chinese Journal of Energetic Materials

基　　金：陕西省创新团队建设项目(2022T⁃33)。

摘　　要：为确定高分子聚合物钝感剂和3,4⁃二硝基呋咱基氧化呋咱(DNTF)的相容性,采用分子动力学(MD)模拟方法,分别构建了DNTF与聚甲基丙烯酸甲酯(PMMA)、氟橡胶(F2603)、顺丁橡胶(BR)和聚偏二氟乙烯(PVDF)混合的熔铸炸药模型,在COMPASS力场下,从径向分布函数、溶度参数和Flory⁃Huggins相互作用参数3方面研究了DNTF与上述4种高分子聚合物钝感剂的相容性,揭示了共混物分子间相互作用力本质。采用真空安定性实验法对4种共混物体系的相容性进行了实验验证。结果表明:共混物中同组分的分子间径向分布函数值比两组分的分子间值低,体系溶度参数均小于3 J^(1/2)·cm^(-3/2),体系的相互作用参数值小于临界作用参数值,体系放气量均小于0.6 mL,说明DNTF与PMMA、F2603、BR和PVDF均相容,且数值模拟结果与实验结果相吻合。To determine the compatibility of 3,4⁃Dinitrofurazanfuroxan(DNTF)with different polymeric passivators,models of fusion⁃cast explosives were constructed.These fusion⁃cast explosives were mixtures of DNTF with polymethyl methacrylate(PMMA),fluororubber(F2603),cis⁃butadiene rubber(BR),or polyvinylidene fluoride(PVDF).The molecular dynamics(MD)simulation method was used to study the compatibility between DNTF and the above⁃mentioned four polymer passivators from the radial distribution function,solubility parameter and Flory⁃Huggins interaction parameter under the COMPASS force field.The nature of the intermolecular interaction force in the blends was revealed.The compatibility of the four blend systems was fur⁃ther experimentally verified by using the vacuum stability tests(VST).The results show that the intermolecular radial distribution function values for individual components are lower than that between two different components in the blends.The solubility pa⁃rameters of these systems are less than 3 J^(1/2)·cm^(-3/2).The interaction parameter values of the systems are less than the critical inter⁃action parameter value.The outgassing volume of these systems are all less than 0.6ml,indicating that DNTF is compatible with PMMA,F2603,BR and PVDF.The numerical simulation results are well consistent with the experimental results.

关 键 词：熔铸炸药 高分子聚合物 分子动力学模拟 真空安定性 相容性 DNTF 

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] O641[理学—化学]