Citation: 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, ;2018, 0(8): 1116-1126. doi: 10.11777/j.issn1000-3304.2018.18058 shu

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

Ying-ying Wang ^1,2 ,
Jia-ni Ma ¹ ,
Jie Cui ^1,, ,
Yuan-yuan Han ¹ ,
Wei Jiang ^1,,

1.
State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022
2.
University of Chinese Academy of Sciences, Beijing 100049

Corresponding author: Jie Cui, jcui@ciac.ac.cn Wei Jiang, wjiang@ciac.ac.cn
Received Date: 11 February 2018
Revised Date: 14 March 2018
Available Online: 8 June 2018

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 D to the equilibrium spacing between the cylinders in bulk, L₀). When D is incomparable to L₀, 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 D/L₀. 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.
- Spherical shell confinement,
- Block copolymer,
- Polymer capsule,
- Monte Carlo simulation
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沈阳化工大学材料科学与工程学院沈阳 110142

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

南开大学师唯/华北电力大学（保定）刘景维：二维配位聚合物中有序的亲锂冠醚位点用于无枝晶锂沉积

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通讯作者: 陈斌, bchen63@163.com