Monte Carlo Simulation of Chain Architecture Transition Induced Morphological Transformation of Diblock Copolymer Vesicle

ZHOU Wan-ting; ZHAO Rui-xiao; ZONG Yan-qi; YAN Cheng-xu; HAN Yuan-yuan; CUI Jie

doi:10.14028/j.cnki.1003-3726.2025.25.257

您当前的位置：

首页 >

文章列表页 >

Monte Carlo Simulation of Chain Architecture Transition Induced Morphological Transformation of Diblock Copolymer Vesicle

更新时间：2026-03-02

- Monte Carlo Simulation of Chain Architecture Transition Induced Morphological Transformation of Diblock Copolymer Vesicle
- Polymer Bulletin Vol. 39, Issue 3, Pages: 438-446(2026)
- 作者机构：
  
  辽宁石油化工大学新能源与新材料学院　抚顺　 113001
- 作者简介：
- 基金信息：
- DOI：10.14028/j.cnki.1003-3726.2025.25.257
  CLC：
- Received：08 November 2025，
  
  Accepted：15 December 2025，
  
  Online First：12 January 2026，
  
  Published：20 March 2026
- 稿件说明：
移动端阅览
周琬婷, 赵瑞晓, 宗艳琪, 闫程旭, 韩媛媛, 崔杰. 拓扑结构转变诱导两嵌段共聚物囊泡形貌转变的Monte Carlo模拟. 高分子通报, 2026, 39(3), 438-446.

Zhou, W. T.; Zhao, R. X.; Zong, Y. Q.; Yan, C. X.; Han, Y. Y.; Cui, J. Monte Carlo simulation of chain architecture transition induced morphological transformation of diblock copolymer vesicle. Polym. Bull. (in Chinese), 2026, 39(3), 438-446.
周琬婷, 赵瑞晓, 宗艳琪, 闫程旭, 韩媛媛, 崔杰. 拓扑结构转变诱导两嵌段共聚物囊泡形貌转变的Monte Carlo模拟. 高分子通报, 2026, 39(3), 438-446. DOI： 10.14028/j.cnki.1003-3726.2025.25.257.

Zhou, W. T.; Zhao, R. X.; Zong, Y. Q.; Yan, C. X.; Han, Y. Y.; Cui, J. Monte Carlo simulation of chain architecture transition induced morphological transformation of diblock copolymer vesicle. Polym. Bull. (in Chinese), 2026, 39(3), 438-446. DOI： 10.14028/j.cnki.1003-3726.2025.25.257.

摘要

聚合物囊泡由于其独特的中空结构以及双层膜结构在药物负载与释放领域有着独特的应用价值，如何制备结构和尺寸可控的聚合物囊泡一直是高分子材料领域的研究热点之一。采用Monte Carlo模拟方法，以环形两嵌段共聚物自组装所形成的囊泡为研究对象，将囊泡中部分环形两嵌段共聚物转变为线形两嵌段共聚物，考察了两嵌段共聚物链拓扑结构对囊泡膜微观结构的影响。模拟结果表明，无论体系中链拓扑结构的转变比例为多少，聚合物囊泡均能够保持完好的双层膜结构并且保持整体尺寸几乎不变，然而囊泡内疏水膜的厚度和空腔尺寸强烈依赖于体系中线形链的含量。这一模拟结果表明，以聚合物囊泡为初始态，通过调控囊泡中聚合物链的拓扑结构能够在维持囊泡整体形貌结构和尺寸几乎不变的同时，实现对囊泡膜微观结构的调控，这为制备微观结构尺寸(如疏水膜厚、空腔尺寸等)可控的聚合物囊泡提供了必要的理论依据。

Abstract

Polymer vesicles have unique application value in drug loading and release owing to their unique hollow and bilayer membrane structures. The preparation of polymer vesicles with controllable structures and sizes has always been a research hotspot in the field of polymer materials. Using Monte Carlo simulations

vesicles formed by cyclic diblock copolymers were chosen as the research object. Some of the cyclic diblock copolymers in the vesicles were converted into linear diblock copolymers

and the influence of the chain architecture of the diblock copolymers on the microstructure of the vesicle membrane was investigated. The simulation results show that regardless of the conversion ratio of the chain architecture in the system

the polymer vesicles can maintain an intact bilayer membrane structure and maintain an almost unchanged overall size. However

the hydrophobic membrane thickness and cavity size inside the vesicles strongly depend on the content of linear chains in the system. The simulation results show that

with the polymer vesicle as the initial state

by regulating the chain architecture of the polymer chains in the vesicle

the microstructure of the vesicle membrane can be controlled while maintaining the overall morphology and size of the vesicle

which provides the necessary theoretical basis for the preparation of polymer vesicles with controllable microstructures (such as hydrophobic film thickness and cavity size).

关键词

Keywords

references

Mai, Y. Y. ; Eisenberg, A . Self-assembly of block copolymers . Chem. Soc. Rev. , 2012 , 41 ( 18 ), 5969 – 5985 .

Zhang, L. F. ; Eisenberg, A . Multiple morphologies of “crew-cut” aggregates of polystyrene- b -poly(acrylic acid) block copolymers . Science , 1995 , 268 ( 5218 ), 1728 – 1731 .

Zhu, J. T. ; Jiang, W . Self-assembly of ABC triblock copolymer into giant segmented wormlike micelles in dilute solution . Macromolecules , 2005 , 38 ( 22 ), 9315 – 9323 .

张艳 , 刘雪杰 , 闫南 , 胡跃鑫 , 李海英 , 朱雨田 . 嵌段共聚物三维软受限自组装 . 化学进展 , 2018 , 30 ( S1 ), 166 – 178 .

Guan, L. ; Chen, Y. X. ; Wang, Y. ; Wang, X . Syntheses, structures and properties of three coordination polymers with 3D network, 2D lattice, 1D ladder structures . ChemistrySelect , 2020 , 5 ( 1 ), 407 – 414 .

Savic, R. ; Luo, L. B. ; Eisenberg, A. ; Maysinger, D . Micellar nanocontainers distribute to defined cytoplasmic organelles . Science , 2003 , 300 ( 5619 ), 615 – 618 .

Yaroslavov, A. A. ; Melik-Nubarov, N. S. ; Menger, F. M . Polymer-induced flip-flop in biomembranes . Acc. Chem. Res. , 2006 , 39 ( 10 ), 702 – 710 .

石隽秋 , 陈帅 , 朱云卿 , 杜建忠 . 生物医用高分子囊泡 . 高分子学报 , 2023 , ( 3 ), 314 – 326 .

张海峰 , 张桂鑫 , 胡跃鑫 , 韩向艳 , 韩媛媛 , 赵桂艳 . MAM相对分子质量对PLA/PBAT/MAM共混物结构与性能的影响 . 辽宁石油化工大学学报 , 2024 , 44 ( 1 ), 9 – 14 .

Tian, J. ; Yu, J. L. ; Tang, Q. X. ; Zhang, J. S. ; Ma, D. Y. ; Lei, Y. F. ; Li, Z. T . Self-assembled supramolecular materials for photocatalytic H 2 production and CO 2 reduction . Mater. Futures , 2022 , 1 ( 4 ), 042104 .

Zhang, L. F. ; Eisenberg, A . Thermodynamic vs kinetic aspects in the formation and morphological transitions of crew-cut aggregates produced by self-assembly of polystyrene- b -poly(acrylic acid) block copolymers in dilute solution . Macromolecules , 1999 , 32 ( 7 ), 2239 – 2249 .

Sun, P. C. ; Yin, Y. H. ; Li, B. H. ; Chen, T. H. ; Jin, Q. H. ; Ding, D. T. ; Shi, A. C . Simulated annealing study of morphological transitions of diblock copolymers in solution . J. Chem. Phys. , 2005 , 122 ( 20 ), 204905 .

Sun, D. W. ; Müller, M . Process-accessible states of block copolymers . Phys. Rev. Lett. , 2017 , 118 ( 6 ), 067801 .

Müller, M . Process-directed self-assembly of copolymers: Results of and challenges for simulation studies . Prog. Polym. Sci. , 2020 , 101 , 101198 .

Feng, X. ; Yan, N. ; Jin, J. ; Jiang, W . Disassembly of amphiphilic AB block copolymer vesicles in selective solvents: a molecular dynamics simulation study . Macromolecules , 2023 , 56 ( 6 ), 2560 – 2567 .

Zhu, Y. Y. ; Huang, C. H. ; Zhang, L. S. ; Andelman, D. ; Man, X. K . The process-directed self-assembly of block copolymer particles . Macromol. Rapid Commun. , 2023 , 44 ( 17 ), 2300176 .

Yu, X. ; Li, J. L. ; Zhang, J. N. ; Jin, J. ; Pan, Y. X. ; Ji, X. L. ; Jiang, W . Pathway-dependent shape transformation of polymeric vesicles under UV light and the assembly of UV-irradiated polymer . Langmuir , 2024 , 40 ( 33 ), 17630 – 17637 .

Zong, Y. Q. ; Cui, J. ; Han, Y. Y . Composition conversion-induced disassembly of amphiphilic ABA triblock copolymer vesicles: a Monte Carlo study . Langmuir , 2025 , 41 ( 5 ), 3434 – 3443 .

Zeng, H. X. ; Müllner, M . Loop to linear: Exploring the impact of corona topology on the properties of self-assembled polymer nanoparticles . Polym. Chem. , 2024 , 15 ( 16 ), 1648 – 1659 .

Han, Y. Y. ; Lu, Y. N. ; Song, T. J. ; Cui, J. ; Fan, J. J . Topology-directed coassembly of linear and cyclic amphiphilic diblock copolymers: a Monte Carlo study . Langmuir , 2024 , 40 ( 31 ), 16103 – 16112 .

李岚霆 , 刘恩田 , 韩媛媛 , 赵桂艳 , 胡跃鑫 , 韩向艳 , 樊娟娟 , 席曼 , 崔杰 . 环形对称两嵌段共聚物在薄膜中自组装行为的计算机模拟 . 高分子通报 , 2023 , 36 ( 3 ), 366 – 375 .

徐广海 , 孙雨涵 , 崔杰 , 韩媛媛 , 樊娟娟 . 环形两嵌段共聚物在软受限条件下自组装行为的Monte Carlo模拟 . 高分子通报 , 2024 , 37 ( 4 ), 532 – 542 .

Zhang, B. Y. ; Zhang, H. ; Li, Y. J. ; Hoskins, J. N. ; Grayson, S. M . Exploring the effect of amphiphilic polymer architecture: synthesis, characterization, and self-assembly of both cyclic and linear poly(ethylene gylcol)- b -polycaprolactone . ACS Macro Lett. , 2013 , 2 ( 10 ), 845 – 848 .

Song, Y. B. ; Xie, T. ; Jiang, R. ; Wang, Z. ; Yin, Y. H. ; Li, B. H. ; Shi, A. C . Effect of chain architecture on self-assembled aggregates from cyclic AB diblock and linear ABA triblock copolymers in solution . Langmuir , 2018 , 34 ( 13 ), 4013 – 4023 .

Song, Y. B. ; Jiang, R. ; Wang, Z. ; Wang, L. ; Yin, Y. H. ; Li, B. H. ; Shi, A. C . Topological effect on the structure of self-assembled aggregates from amphiphilic macromolecules in solution . Macromol. Theory Simul. , 2016 , 25 ( 6 ), 559 – 570 .

Song, Y. B. ; Jiang, R. ; Wang, Z. ; Yin, Y. H. ; Li, B. H. ; Shi, A. C . Formation and regulation of multicompartment vesicles from cyclic diblock copolymer solutions: a simulation study . ACS Omega , 2020 , 5 ( 16 ), 9366 – 9376 .

Larson, R. G . Monte Carlo lattice simulation of amphiphilic systems in two and three dimensions . J. Chem. Phys. , 1988 , 89 ( 3 ), 1642 – 1650 .

Metropolis, N. ; Rosenbluth, A. W. ; Rosenbluth, M. N. ; Teller, A. H. ; Teller, E . Equation of state calculations by fast computing machines . J. Chem. Phys. , 1953 , 21 ( 6 ), 1087 – 1092 .

Discher, D. E. ; Eisenberg, A . Polymer vesicles . Science , 2002 , 297 ( 5583 ), 967 – 973 .

Views

下载量

CSCD

Alert me when the article has been cited

提交

Tools

Publicity Resources

Monte Carlo Simulation of the Self-assembly Behavior of Cyclic Diblock Copolymers under Soft Confinement

Computer Simulation of Self-assembly Behavior of Cyclic Symmetric Diblock Copolymers in Thin Film

Development of a Exopolysaccharides/9-Fluorenylmethyloxycarbonyl-phenylalanine Hydrogel System for Drug Delivery

Fabrication and Properties of Highly Aligned Electrospun Collagen Fibers

Related Author

HAN Yuan-yuan

CUI Jie

XU Guang-hai

SUN Yu-han

CUI Jie

HAN Yuan-yuan

FAN Juan-juan

LI Lan-ting

Related Institution

School of Petrochemical Engineering, Liaoning Petrochemical University

College of Information Technology, Jilin Agricultural University

College of Materials and Textile Engineering, Jiaxing University

College of Food Science and Engineering, Tianjin University of Science and Technology

Konee Biomedical (Shenzhen) Co, Ltd

⁰