Self-assembled Conformations of a Core-shell Comb-like Chain with Adjustable Architectural Parameters

Huan-Li Qi; Heng-Wei Zhou; Chao Duan; Wei-Hua Li; Ming-Ming Ding

doi:10.1007/s10118-023-2982-7

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Self-assembled Conformations of a Core-shell Comb-like Chain with Adjustable Architectural Parameters

RESEARCH ARTICLE | Updated：2023-08-24

- Self-assembled Conformations of a Core-shell Comb-like Chain with Adjustable Architectural Parameters
- Self-assembled Conformations of a Core-shell Comb-like Chain with Adjustable Architectural Parameters
- 高分子科学（英文版） 2023年41卷第9期页码：1439-1446
- Affiliations：
  
  a.Xinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matter Physics, College of Physical Science and Technology, Yili Normal University, Yining 835000, China
  b.State Key Laboratory of Molecular Engineering of Polymers, Department of Macromolecular Science, Fudan University, Shanghai 200433, China
  c.School of Chemical Engineering and Light Industry, Guangdong University of Technology, Guangzhou 510006, China
- Author bio：
  
  duanchao@fudan.edu.cn (C.D.)
  mmding@gdut.edu.cn (M.M.D.)
- Funds：
  
  This work was financially supported by the Scientific Research Project of Yili Normal University (No. 2022YSYB009) and the National Natural Science Foundation of China (No. 2019M651340). We gratefully acknowledge HZWTECH for providing computation facilities.
- DOI：10.1007/s10118-023-2982-7
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Self-assembled Conformations of a Core-shell Comb-like Chain with Adjustable Architectural Parameters[J]. 高分子科学（英文版）, 2023,41(9):1439-1446.

Huan-Li Qi, Heng-Wei Zhou, Chao Duan, et al. Self-assembled Conformations of a Core-shell Comb-like Chain with Adjustable Architectural Parameters[J]. Chinese Journal of Polymer Science, 2023,41(9):1439-1446.
Self-assembled Conformations of a Core-shell Comb-like Chain with Adjustable Architectural Parameters[J]. 高分子科学（英文版）, 2023,41(9):1439-1446. DOI： 10.1007/s10118-023-2982-7.

Huan-Li Qi, Heng-Wei Zhou, Chao Duan, et al. Self-assembled Conformations of a Core-shell Comb-like Chain with Adjustable Architectural Parameters[J]. Chinese Journal of Polymer Science, 2023,41(9):1439-1446. DOI： 10.1007/s10118-023-2982-7.

摘要

Combining Brownian dynamics simulations and self-consistent field theory, we demonstrate that unsegregated chains, clusters, single micelles or structures where several small micelles are strung together by the backbone can be obtained by adjusting the architectural parameters of core-shell comb-like chains.

Abstract

Combining Brownian dynamics simulations and self-consistent field theory, we demonstrate that the architectural parameters of core-shell comb-like chains have a decisive influence on their final self-assembled conformations. When the ratio of hydrophilic and hydrophobic segments is ,$$N_{{\rm{g,g}}} : N_{{\rm{g,r}}} = 3 : 1$$,http://notExist.jpg, no core-shell structure is observed, and unsegregated chains or clusters are substituted. When ,$$N_{{\rm{g,g}}} : N_{{\rm{g,r}}} = 3 : 2$$,https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=46966282&type=, or ,$$3 : 3$$,https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=46966303&type=, the core-shell comb-like chains can be assembled into single micelles or structures where several small micelles are strung together by the backbone, which is similar to the pearl-necklace structure formed by the polyelectrolytes in poor solvent. With the increase of backbone length or grafting density, the probability of forming single micelles becomes lower, but the structures of two, three or more small micelles strung together are more observed. Our results indicate how to obtain the desired self-assembled structures of core-shell comb-like chains by regulating the architectural parameters, which could provide insights for the optimization of molecular design in various applications.

关键词

Keywords

Comb-like polymerSelf-assembled conformationsBrownian dynamics simulations

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