Single core and multicore aggregates from a polymer mixture: A dissipative particle dynamics study

Sousa Javan Nikkhah*, Maria Sammalkorpi*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

5 Citations (Scopus)
53 Downloads (Pure)

Abstract

Hypothesis: Multicore block copolymer aggregates correspond to self-assembly such that the polymer system spontaneously phase separates to multiple, droplet-like cores differing in the composition from the polymer surroundings. Such multiple core aggregates are highly useful capsules for different applications, e.g., drug transport, catalysis, controlled solvation, and chemical reactions platforms. We postulate that polymer system composition provides a direct means for designing polymer systems that self-assemble to such morphologies and controlling the assembly response. 

Simulations: Using dissipative particle dynamics (DPD) simulations, we examine the self-assembly of a mixture of highly and weakly solvophobic homopolymers and an amphiphilic block copolymer in the presence of solvent. We map the multicore vs single core (core–shell particles) assembly response and aggregate structure in terms of block copolymer concentration, polymer component ratios, and chain length of the weakly solvophobic homopolymer. 

Findings: For fixed components and polymer chemistries, the amount of block copolymer is the key to controlling single core vs multicore aggregation. We find a polymer system dependent critical copolymer concentration for the multicore aggregation and that a minimum level of incompatibility between the solvent and the weakly solvophobic component is required for multicore assembly. We discuss the implications for polymer system design for multicore assemblies. In summary, the study presents guidelines to produce multicore aggregates and to tune the assembly from multicore aggregation to single core core–shell particles.

Original languageEnglish
Pages (from-to)231-241
Number of pages11
JournalJournal of Colloid and Interface Science
Volume635
Early online date30 Dec 2022
DOIs
Publication statusPublished - Apr 2023
MoE publication typeA1 Journal article-refereed

Keywords

  • Coarse-grained simulations
  • Dissipative particle dynamics
  • Multicore aggregate
  • Polymeric aggregate
  • Single core-double shell aggregate
  • Structural transition

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