Dissipative particle dynamics simulations of H-shaped diblock copolymer self-assembly in solvent

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Journal Title
Journal ISSN
Volume Title
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Date
2021-10-26
Major/Subject
Mcode
Degree programme
Language
en
Pages
11
Series
Polymer, Volume 233
Abstract
We examine the self-assembly of H-shaped block-copolymers as the function of the middle block to branch length ratio and interaction between the middle and branch blocks differing in their solvophobicity. The work shows that the examined H-shaped polymers readily transition from uniform mixing of the polymer species to domain formation and a variety of advanced assembly configurations including vesicles, onion-like, and multicompartment aggregates. We identify the polymer conformational and packing changes involved to extract governing interactions and molecule features giving rise to the different assembly structures. The findings are discussed in terms of the H-shaped polymer architecture and polymer assemblies. We conclude that the assembly structure is governed by the molecular level local curvature induced by the varying conformations of the polymers. The findings highlight that for H-shaped polymers the degree of polymerization and polymer chemistries in terms of solvation and mixing characteristics of the blocks are keys to controlling the assembling structures.
Description
Funding Information: This work was supported by Academy of Finland grant No. 309324 (M.S.). We are grateful for the support by FinnCERES Materials Bioeconomy Ecosystem. Computational resources by CSC IT Centre for Finland and RAMI ? RawMatters Finland Infrastructure are also gratefully acknowledged. Funding Information: This work was supported by Academy of Finland grant No. 309324 (M.S.). We are grateful for the support by FinnCERES Materials Bioeconomy Ecosystem. Computational resources by CSC IT Centre for Finland and RAMI – RawMatters Finland Infrastructure are also gratefully acknowledged. Publisher Copyright: © 2021 The Author(s)
Keywords
Advanced polymer architectures, Assembly morphology, Assembly phase diagram, H-shaped polymers, Mesoscale modelling, Polymer materials, Polymer modelling
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Citation
Harmat , A L , Javan Nikkhah , S & Sammalkorpi , M 2021 , ' Dissipative particle dynamics simulations of H-shaped diblock copolymer self-assembly in solvent ' , Polymer , vol. 233 , 124198 . https://doi.org/10.1016/j.polymer.2021.124198