刚柔高分子体系自组装对称胶束的自洽场模拟  

Self-consistent field simulation of self-assembled symmetric micelles in rod-coil polymer system

作　　者：罗永顺 李思锐 赵方鑫 王晓渊 LUO Yongshun;LI Sirui;ZHAO Fangxin;WANG Xiaoyuan(School of Mathematics and Statistics, Guizhou University, Guiyang 550025, Guizhou Province, P.R.China)

机构地区：[1]贵州大学数学与统计学院

出　　处：《深圳大学学报（理工版）》2019年第4期432-439,共8页Journal of Shenzhen University(Science and Engineering)

基　　金：国家自然科学基金项目资助项目(11601099);贵州省科学技术基金资助项目(黔合基础[2017] 1032);贵州省公共大数据重点实验室开放基金资助项目(2017BDKFJJ009)~~

摘　　要：嵌段共聚物和均聚物的混合体系在不同条件下能够自组装形成丰富的微观结构.基于wormlike链模型,给出巨正则系综下刚柔两嵌段共聚物和相应的柔性均聚物(rod-coil/coil)混合体系的自洽场理论,并将相应的自洽场算法运用于刚柔混合体系下临界胶束结构的数值模拟,得到与coil-coil体系下自组装临界胶束类似的结构和性质,即会形成不同的胶束结构,且随着嵌段A的体积分数的增加,胶束的稳定形态从平面相转化为柱状相再到球状相的性质,在径向方向上序参量的变化也表明胶束结构的转变过程。Hybrid system of block copolymers and homopolymers can self-assemble to form a variety of microstructures under different conditions. Based on the wormlike chain model, the self-consistent field theory for the mixing system, which is consisted of rigid-flexible diblock copolymer and the corresponding flexible homopolymer (rod-coil/coil), is presented under grand canonical ensembles. The corresponding self-consistent field algorithm is used for numerical simulation of critical micelle structure in rod-coil/ coil blends. Similar structures and properties of self-assemled critical micelles in the coil-coil blends are obtained. When the volume fraction of the block increases, not only different micelle structures are formed, but also the stable shape of the micelle changes from plane to cylinder then to sphericity, and the change of the order parameters in the radial direction also demonstrates the transformation process of micelle structure.

关 键 词：自洽场理论 嵌段共聚物 巨正则系综 自组装 rod-coil高分子 wormlike链模型 

分 类 号：O242.1[理学—计算数学] O631[理学—数学]