高等学校化学学报 ›› 2016, Vol. 37 ›› Issue (5): 1010-1017.doi: 10.7503/cjcu20150868

• 高分子化学 • 上一篇    下一篇

在平行板受限条件下AB两嵌段共聚物/纳米粒子复合物自组装行为的Monte Carlo模拟

王英英1,2, 崔杰2, 韩媛媛2(), 姜伟2, 孙迎春1()   

  1. 1. 东北师范大学物理学院, 长春130024
    2. 中国科学院长春应用化学研究所, 高分子物理与化学国家重点实验室, 长春130022
  • 收稿日期:2015-11-13 出版日期:2016-05-10 发布日期:2016-03-16
  • 作者简介:联系人简介: 孙迎春, 女, 博士, 教授, 主要从事非线性动力学在生物医学中的应用研究. E-mail:sunyc149@nenu.edu.cn
    韩媛媛, 女, 博士, 副研究员, 主要从事嵌段共聚物自组装行为的研究. E-mail: yyhan@ciac.ac.cn
  • 基金资助:
    国家自然科学基金(批准号: 21274145, 21474107)资助

Monte Carlo Simulation on Self-assembly of AB Diblock Copolymers/Nanoparticles Complex Confined in Parallel Walls

WANG Yingying1,2, CUI Jie2, HAN Yuanyuan2,*(), JIANG Wei2, SUN Yingchun1,*()   

  1. 1. School of Physics, Northeast Normal University, Changchun 130024, China
    2. State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry,Chinese Academy of Sciences, Changchun 130022, China
  • Received:2015-11-13 Online:2016-05-10 Published:2016-03-16
  • Contact: HAN Yuanyuan,SUN Yingchun E-mail:yyhan@ciac.ac.cn;sunyc149@nenu.edu.cn
  • Supported by:
    † Supported by the National Natural Science Foundation of China(Nos.21274145, 21474107)

摘要:

采用Monte Carlo模拟方法研究了在平行板受限条件下A15B5非对称两嵌段共聚物与纳米粒子复合物的自组装行为, 其中平行板对多组分嵌段A具有吸引相互作用. 模拟结果表明, 纳米粒子在两嵌段共聚物/纳米粒子复合物中的体积分数、 嵌段共聚物不同嵌段与纳米粒子间的相互作用均对体系在平行板受限条件下的形貌结构及纳米粒子在体系中的分布有重要影响. 当平行板间距一定时, 未添加纳米粒子的A15B5非对称两嵌段共聚物中的A嵌段被吸附在平行板上形成层状相, 而B嵌段则在平行板中形成六角堆积穿孔层状结构. 加入与A嵌段不相容而与B嵌段相容的纳米粒子后, 增加了纳米粒子与B嵌段的相容性, 有利于保持B嵌段所形成的穿孔结构及孔洞尺寸, 同时纳米粒子能够均匀地分散在B相区中. 当引入的纳米粒子与A和B两嵌段均不相容时, 降低纳米粒子与嵌段共聚物的不相容性同样有利于维持体系的穿孔结构. 当纳米粒子与AB两嵌段共聚物间的排斥作用微弱时, 即使含量较高, 纳米粒子也不聚集, 并且均匀分布在A相区与B相区的交界处.

关键词: 嵌段共聚物, 纳米粒子, 自组装, 平行板受限, Monte Carlo模拟

Abstract:

The self-assembly behavior of the A15B5 asymmetric diblock copolymers/nanoparticles composite confined in parallelwalls which attract A blocks was studied using Monte Carlo simulation. The simulation results indicates that the volume fraction of the nanoparticles in diblock copolymers/nanoparticles composite and the interactions between nanoparticles and each blocks are crucial to the self-assembled structures formed by diblock copolymers/nanoparticles composite and the distribution of nanoparticles. When the distance between the two parallel walls keep constant, A15B5 asymmetric diblock copolymers can self-assemble into parallel layers in which the mid-layer formed by B blocks are hexagonally perforated. When the nanoparticles which are incompatible with blocks A, while compatible with blocks B are added into the system, increasing the attractive interaction between nanoparticles and blocks B can effectively maintain the hexagonally perforated structure and the pore size in the layer. At this time, the nanoparticles are homogenously distributed in the domain formed by blocks B. However, when the nanoparticles which are incompatible with both blocks are added into the system, a decrease in the repulsive interaction between nanoparticles and block copolymers can benefit for maintaining the hexagonally perforated structure. In addition, when the interaction between nanoparticles and block copolymers is rather weak, the nanoparticles cannot aggregate even if the volume fraction of the nanoparticles is very large, and the nanoparticles homogenously disperse in the interface between A and B phases.

Key words: Block copolymer, Nanoparticle, Self-assembly, Parallel confinement, Monte Carlo simulation

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