PS/PE-g-MAH及PS/PE相容性评价的分子动力学模拟  

Molecular Dynamics Simulation of Miscibility Evaluation of PS/PE-g-MAH and PS/PE

作　　者：李彦周[1,2] 张鹏[1,2] 吴飞[1,2] 杨帆[1,2] 陈占春[1,2] Li Yanzhou;Zhang Peng;Wu Fei;Yang Fan;Chen Zhanchun(School of Machinary Engineering, Taiyuan University of Technology, Taiyuan 030024,China;Shanxi Key Laboratory of Fully Mechanized Coal Mining Equipment, Taiyuan University of Technology, Taiyuan 030024,China)

机构地区：[1]太原理工大学机械工程学院,太原030024 [2]太原理工大学煤矿综采装备山西省重点实验室,太原030024

出　　处：《工程塑料应用》2017年第4期69-73,共5页Engineering Plastics Application

基　　金：国家青年科学基金项目(51303123);太原理工大学青年基金项目(2012L065)

摘　　要：采用分子动力学(MD)模拟方法对比研究了聚乙烯(PE)与聚苯乙烯(PS)共混体系和力化学反应法马来酸酐接枝聚乙烯(PE-g-MAH)与PS共混体系的相容性。通过对MD模拟得到的溶解度参数、玻璃化转变温度、径向分布函数和均方末端距的分析,对两种共混物的相容情况进行评价。研究表明,PS/PE体系的共混相容情况不好,而PS/PE-g-MAH体系相对于PS/PE体系,相容性得到明显改善。模拟结论与实验结果相一致。The miscibility of binary polystyrene(PS)/polyethylene(PE)blends and PS/polyethylene grafted maleic anhydride(PE-g-MAH)by force chemical reaction blends were investigated with molecular dynamics simulation(MD).The solubility parameters,glass transition temperature,radial distribution function(RDF)and the mean square end distance(MSD)in the blends were analyzed.The results suggested that the miscibility of PS/PE-g-MAH blends were more miscible.The simulation results are in agreement with the experimental results.

关 键 词：分子动力学 共混物 相容性 

分 类 号：TQ32[化学工程—合成树脂塑料工业]