Vesicle Morphogenesis in Amphiphilic Triblock Copolymer Solutions

Senyuan Liu, Mohammad Sadegh Samie, Radhakrishna Sureshkumar

Research output: Contribution to journalArticlepeer-review


Coarse-grained molecular dynamics simulations are employed to investigate the spatiotemporal evolution of vesicles (polymersomes) through the self-assembly of randomly distributed amphiphilic BAB triblock copolymers with hydrophilic A and hydrophobic B blocks in an aqueous solution. The vesiculation pathway consists of several intermediate structures, such as an interconnected network of copolymer aggregates, a cage of cylindrical micelles, and a lamellar cage. The cage-to-vesicle transition occurs at a constant aggregation number and practically eliminates the hydrophobic interfacial area between the B block and solvent. Molecular reorganization underlying the sequence of morphology transitions from a cage-like aggregate to a vesicle is nearly isentropic. The end-to-end distances of isolated copolymer chains in solution and those within a vesicular assembly follow lognormal probability distributions. This can be attributed to the preponderance of folded chain configurations in which the two hydrophobic end groups of a given chain stay close to each other. However, the probability distribution of end-to-end distances is broader for chains within the vesicle as compared with that of a single chain. This is due to the swelling of the folded configurations within the hydrophobic bilayer. Increasing the hydrophobicity of the B block reduces the vesiculation time without qualitatively altering the self-assembly pathway.

Original languageEnglish (US)
Article number29
JournalColloids and Interfaces
Issue number3
StatePublished - Jun 2024


  • biomimetic
  • information entropy
  • micelle
  • molecular dynamics
  • nanomedicine
  • polymersome
  • triblock copolymer
  • vesicle

ASJC Scopus subject areas

  • Chemistry (miscellaneous)
  • Colloid and Surface Chemistry


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