Single core and multicore aggregates from a polymer mixture: A dissipative particle dynamics study
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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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en
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11
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Journal of Colloid and Interface Science, Volume 635, pp. 231-241
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.Description
Funding Information: This work was supported by Kemira Oyj, Business Finland Co-Innovation grant No. 3767/31/2019 (M.S.) and the Academy of Finland through its Centres of Excellence Programme (2022-2029, LIBER) under project no. 346111 (M.S.). Useful discussions with Elsi Turunen and Anneli Lepo are gratefully acknowledged. We are grateful for the support by the FinnCERES Materials Bioeconomy Ecosystem and use of the Bioeconomy Infrastructure at Aalto. Computational resources by CSC IT Centre for Science, Finland, and RAMI – RawMatTERS Finland Infrastructure are also gratefully acknowledged. Publisher Copyright: © 2022 The Authors
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Javan Nikkhah, S & Sammalkorpi, M 2023, 'Single core and multicore aggregates from a polymer mixture: A dissipative particle dynamics study', Journal of Colloid and Interface Science, vol. 635, pp. 231-241. https://doi.org/10.1016/j.jcis.2022.12.119