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

Adam L. Harmat, Sousa Javan Nikkhah*, Maria Sammalkorpi*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

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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.

Original languageEnglish
Article number124198
Number of pages11
JournalPolymer
Volume233
Early online date20 Sep 2021
DOIs
Publication statusPublished - 26 Oct 2021
MoE publication typeA1 Journal article-refereed

Keywords

  • Advanced polymer architectures
  • Assembly morphology
  • Assembly phase diagram
  • H-shaped polymers
  • Mesoscale modelling
  • Polymer materials
  • Polymer modelling

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