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

XU Guang-hai; SUN Yu-han; CUI Jie; HAN Yuan-yuan; FAN Juan-juan

doi:10.14028/j.cnki.1003-3726.2024.23.310

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

更新时间：2024-03-25

- Monte Carlo Simulation of the Self-assembly Behavior of Cyclic Diblock Copolymers under Soft Confinement
- Polymer Bulletin Vol. 37, Issue 4, Pages: 532-542(2024)
- 作者机构：
  
  1..辽宁石油化工大学石油化工学院，抚顺　 113001
  2..吉林农业大学信息技术学院，长春　 130118
- 作者简介：
- 基金信息：
- DOI：10.14028/j.cnki.1003-3726.2024.23.310
  CLC：
- Published：20 April 2024，
  
  Received：10 September 2023，
  
  Accepted：24 October 2023
- 稿件说明：
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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

Xu, G. H.; Sun, Y. H.; Cui, J.; Han, Y. Y.; Fan J. J. Monte Carlo simulation of the self-assembly behavior of cyclic diblock copolymers under soft confinement. Polym. Bull. (in Chinese), 2024, 37(4), 532–542
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 DOI： 10.14028/j.cnki.1003-3726.2024.23.310.

Xu, G. H.; Sun, Y. H.; Cui, J.; Han, Y. Y.; Fan J. J. Monte Carlo simulation of the self-assembly behavior of cyclic diblock copolymers under soft confinement. Polym. Bull. (in Chinese), 2024, 37(4), 532–542 DOI： 10.14028/j.cnki.1003-3726.2024.23.310.

摘要

本文采用Monte Carlo模拟方法考察了环形两嵌段共聚物在软受限条件下的自组装行为。模拟结果表明通过调节嵌段比例，AB环形两嵌段共聚物能够在软受限条件下形成A、B呈交替排列层状相的蛹状粒子，A嵌段呈条带状环绕B相区的椭球粒子以及A嵌段呈块状六角堆积排布的补丁状粒子等多种有序结构。通过考察嵌段间的不相容性和嵌段的疏水性对体系聚集体形貌结构和自组装过程的影响，模拟结果给出了补丁状粒子这一具有特殊有序结构粒子的形成条件，即嵌段的疏水性较弱或不同种嵌段间的不相容性较强的体系中，少组分嵌段A易于在多组分嵌段B形成的连续相中形成具有块状微相结构的补丁状粒子。上述模拟结果能够为人们对环形两嵌段共聚物在纳米材料领域的潜在应用提供理论依据和新思路，使人们对环形两嵌段共聚物在三维软受限中的自组装行为有更进一步的了解。

Abstract

The self-assembly behavior of cyclic diblock copolymers under soft confinement was studied by means of Monte Carlo simulation. The simulation results show that by adjusting the block ratio

the cyclic AB diblock copolymers can form various ordered structures under soft confinement

such as pupa-like particles with alternating layers formed by A and B blocks

ellipsoidal particles with cylinders formed by A blocks surrounding the phase formed by B blocks

and patch-like particles with hexagonally packed blocks formed by A blocks. By investigating the effects of the incompatibility between different blocks and the hydrophobicity of blocks on the morphology and self-assembly process of the system

the simulation results indicate the formation conditions for patch-like particles. In systems with weak hydrophobicity of blocks or strong incompatibility between different types of blocks

the minority blocks A prefer to form patch-like particles with blocks embedded in the continuous phase formed by the majority blocks B. The simulation results above can provide theoretical basis and new ideas for the potential application of cyclic diblock copolymers in the field of nanomaterials

and further understand the self-assembly behavior of cyclic diblock copolymers under soft confinement.

关键词

环形嵌段共聚物软受限自组装Monte Carlo模拟

Keywords

Cyclic block copolymerSoft confinementSelf-assemblyMonte Carlo simulation

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