高等学校化学学报2025，Vol.46Issue(5)：157-166,10.DOI:10.7503/cjcu20250012
环形ABC三嵌段共聚物在A嵌段选择性溶剂中自组装行为的Monte Carlo模拟
Monte Carlo Simulation of the Self-assembly Behavior of Cyclic ABC Triblock Copolymers in Block A Selective Solvents
摘要
Abstract
The self-assembly behaviors of cyclic A4B6C6 triblock copolymers in block 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 block C and the hydrophobicity difference between blocks B and C,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 blocks B and C exists,the hydrophobic cores of these micelles tend to form a segmented structure with alternating blocks B and C.Compared to the cyclic system,the self-assembly behaviors of linear A4B6C6 and A4C6B6 triblock copolymers under the same parameter conditions are relatively simple,and most of them form spherical micelles.The arrangement of blocks B and C 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.关键词
环形嵌段共聚物/自组装/拓扑结构/Monte Carlo模拟Key words
Cyclic block copolymer/Self-assembly/Topological structure/Monte Carlo simulation分类
化学引用本文复制引用
黄华琛,徐广海,韩媛媛,崔杰..环形ABC三嵌段共聚物在A嵌段选择性溶剂中自组装行为的Monte Carlo模拟[J].高等学校化学学报,2025,46(5):157-166,10.基金项目
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. 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). （批准号:52433001）
