高等学校化学学报

高等学校化学学报

• 研究论文 • 上一篇    下一篇

环形ABC三嵌段共聚物在选择性溶剂中自组装行为的Monte Carlo模拟

黄华琛,徐广海,韩媛媛,崔杰   

  1. 辽宁石油化工大学

  • 收稿日期:2025-01-10 修回日期:2025-03-09 出版日期:2025-03-14 发布日期:2025-03-14
  • 通讯作者: 韩媛媛 E-mail:hanyuanyuan@lnpu.edu.cn
  • 基金资助:
    国家自然科学基金(批准号: 52433001)、辽宁省教育厅高等学校基本科研项目(批准号：JYTMS20231437)和辽宁石油化工大学引进人才科研启动基金(批准号: 2019XJJL-014, 2019XJJL-015)资助

Monte Carlo Simulation of the Self-assembly Behavior of Cyclic ABC Triblock Copolymers in Selective Solvents

HUANG Huachen, XU Guanghai, HAN Yuanyuan, CUI Jie   

  1. Liaoning Petrochemical University
  • Received:2025-01-10 Revised:2025-03-09 Online:2025-03-14 Published:2025-03-14
  • Contact: HAN Yuanyuan E-mail:hanyuanyuan@lnpu.edu.cn
  • Supported by:
    Supported by the National Natural Science Foundation of China(No.52433001), the Scientific Research Fund of Liaoning Provincial Education Department, China(No.JYTMS20231437), the Talent Scientific Research Fund of Liaoning Petrochemical University, China(Nos.2019XJJL-014 and 2019XJJL-015)

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摘要： 采用Monte Carlo模拟方法研究了环形A4B6C6三嵌段共聚物在A嵌段的选择性溶剂中的自组装行为，并与线形A4B6C6和A4C6B6三嵌段共聚物的自组装行为进行对比。模拟结果表明，通过调节C嵌段的疏水性以及B、C嵌段间的疏水性差异，环形A4B6C6三嵌段共聚物能够自组装形成多种形貌各异的聚合物胶束，如节状蠕虫、节状片层、单室以及多室节状囊泡等。值得注意的是，由于环形嵌段共聚物特殊的拓扑结构，即使B、C嵌段间存在疏水性差异，这些胶束的疏水核心均倾向于呈B、C交替排列的节状结构。相对于环形体系，线形A4B6C6和A4C6B6三嵌段共聚物在相同参数条件下的自组装行为较单一，体系中大多形成了球状胶束，而B、C嵌段在球状胶束疏水核心中的排布强烈依赖于嵌段共聚物的链结构。上述模拟结果有利于理解链结构对嵌段共聚物胶束形貌的影响机制，为制备具有特定疏水核心结构的聚合物胶束提供了必要的理论依据。

关键词: 环形嵌段共聚物, 自组装, 拓扑结构, Monte Carlo模拟

Abstract: The self-assembly behaviors of cyclic A4B6C6 triblock copolymers in A selective solvents were studied using Monte Carlo simulation method, and compared with the self-assembly behaviors of linear A4B6C6 and A4C6B6 triblock copolymers. The simulation results show that by adjusting the hydrophobicity of the C block and the hydrophobicity difference between the B and C blocks, the cyclic A4B6C6 triblock copolymer can self-assemble into various polymer micelles with different morphologies, such as segmented worms, segmented layers, and segmented vesicles with single or multiple aqueous cavities. It is worth noting that due to the unique topological structure of cyclic block copolymers, even if the hydrophobicity difference between the B and C blocks exists, the hydrophobic cores of these micelles tend to form a segmented structure with alternating B and C. Compared to the cyclic system, the self-assembly behaviors of linear A4B6C6 and A4C6B6 triblock copolymers under the same parameter conditions is relatively simple, and most of them form spherical micelles. The arrangement of B and C blocks in the hydrophobic core of spherical micelles strongly depends on the chain structure of the linear block copolymers. The above simulation results are beneficial for understanding the mechanism of the influence of chain structure on the morphology of block copolymer micelles, and provide necessary theoretical basis for the preparation of polymer micelles with specific hydrophobic core structures.

Key words: Cyclic block copolymer; Self-assembly, Topological structure, Monte Carlo simulation

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