Liu, S.; Samie, M.S.; Sureshkumar, R. Vesicle Morphogenesis in Amphiphilic Triblock Copolymer Solutions. Preprints2024, 2024040069. https://doi.org/10.20944/preprints202404.0069.v1
APA Style
Liu, S., Samie, M.S., & Sureshkumar, R. (2024). Vesicle Morphogenesis in Amphiphilic Triblock Copolymer Solutions. Preprints. https://doi.org/10.20944/preprints202404.0069.v1
Chicago/Turabian Style
Liu, S., Mohammad Sadegh Samie and Radhakrishna Sureshkumar. 2024 "Vesicle Morphogenesis in Amphiphilic Triblock Copolymer Solutions" Preprints. https://doi.org/10.20944/preprints202404.0069.v1
Abstract
Coarse-grained molecular dynamics simulations are employed to investigate the spatiotemporal evolution of vesicles (polymersomes) by 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 under-lying 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 log normal probability distributions. This is attributed to the pre-ponderance 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 to that of a single chain. This is due to the swelling of the folded configurations within the hydrophobic bilayer. Increasing the hydropho-bicity of the B block reduces the vesiculation time without qualitatively altering the self-assembly pathway.
Chemistry and Materials Science, Chemical Engineering
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