Monte Carlo Study on Self-assembly Behavior of Asymmetric Diblock Copolymers under Spherical Shell Confinement

Ying-ying Wang; Jia-ni Ma; Jie Cui; Yuan-yuan Han; Wei Jiang

doi:10.11777/j.issn1000-3304.2018.18058

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Monte Carlo Study on Self-assembly Behavior of Asymmetric Diblock Copolymers under Spherical Shell Confinement

Research Article | 更新时间：2021-01-26

- Monte Carlo Study on Self-assembly Behavior of Asymmetric Diblock Copolymers under Spherical Shell Confinement
- Acta Polymerica Sinica Vol. 0, Issue 8, Pages: 1116-1126(2018)
- 作者机构：
  
  1.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
  2.中国科学院大学　北京 100049
- 作者简介：
- 基金信息：
- DOI：10.11777/j.issn1000-3304.2018.18058
  CLC：
- Published：2018-8，
  
  Received：11 February 2018，
  
  Revised：14 March 2018，
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Ying-ying Wang, Jia-ni Ma, Jie Cui, Yuan-yuan Han, Wei Jiang. Monte Carlo Study on Self-assembly Behavior of Asymmetric Diblock Copolymers under Spherical Shell Confinement. [J]. Acta Polymerica Sinica 0(8):1116-1126(2018)
DOI：

Ying-ying Wang, Jia-ni Ma, Jie Cui, Yuan-yuan Han, Wei Jiang. Monte Carlo Study on Self-assembly Behavior of Asymmetric Diblock Copolymers under Spherical Shell Confinement. [J]. Acta Polymerica Sinica 0(8):1116-1126(2018) DOI： 10.11777/j.issn1000-3304.2018.18058.

摘要

采用Monte Carlo模拟方法研究了受限在球壳中的非对称两嵌段共聚物的自组装行为，发现球壳边界与少组分嵌段间的弱排斥作用有利于少组分嵌段形成贯通壳体的多支化柱状结构，且贯穿柱状结构的形成不依赖球壳厚度. 然而当球壳厚度很薄时，无论边界对嵌段共聚物有无相互作用，少组分嵌段均可形成与壳面垂直并贯通壳体的规整柱状结构. 通过对球壳中嵌段共聚物链取向的分析，给出了球壳厚度及球壳边界与少组分嵌段间排斥作用对柱状结构在球壳中取向的影响规律.

Abstract

Monte Carlo simulation was employed to investigate the self-assembly behaviors of asymmetric diblock copolymers under spherical shell confinements with different shell thicknesses and selectivity. The asymmetric diblock copolymer that can form hexagonally packed cylinders in bulk state was selected. The simulation results show that

when the cylinder-forming diblock copolymers are confined in spherical shells

the minority blocks can also form cylinder phases. It is found that the orientation of the cylinders highly depends on the shell thickness and selectivity. The formation of the cylinders

that are perpendicular to the shell surfaces and can penetrate the shell from inner to outer surfaces

is a prerequisite to obtain mesoporous polymer capsules. The formation conditions of such cylinders were elucidated in this study. In the neutral spherical shell

the simulation results indicate that the formation of the cylinders that penetrate the shell depends on the structural frustration parameter (

i.e.

the ratio of the shell thickness

to the equilibrium spacing between the cylinders in bulk

). When

is incomparable to

the cylinders that penetrate the shell are oberved

otherwise

the cylinders that penetrate the shell disappear. It is interesting to find that the weak repulsions between the shell boundaries and the minority blocks are favorable for the minority blocks to form branched cylinders. The branched cylinders penetrate the shell from inner to outer surfaces and form multiple channels in the shell

which benefits to fabricate polymer capsules with multiple release channels. And the formation of such branched cylinders does not depend on the structural frustration parameter

. On the other hand

in the case of spherical shell with a thin thickness

the minority blocks always form well-defined cylinders that penetrate the shell

no matter whether the repulsions between the shell boundaries and the minority blocks exist.

Via

investigating the orientation of the polymer chains in each shell

the influence of the shell thicknesses and the repulsions between the shell boundaries and the minority blocks on the orientation of cylinders formed by the minority blocks is further elucidated.

关键词

球壳受限嵌段共聚物聚合物胶囊Monte Carlo模拟

Keywords

Spherical shell confinementBlock copolymerPolymer capsuleMonte Carlo simulation

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