Multicore Assemblies from Three-Component Linear Homo-Copolymer Systems: A Coarse-Grained Modeling Study
Abstract
:1. Introduction
2. Materials and Methods
2.1. Simulation Details
2.2. Characterization of Self-Assembled Structures
3. Results
Theoretical Arguments
- (i) Cores filled with solvophobic-free homopolymer A19 with a negative free energy contribution, which dominates here, favoring aggregation of A19 into the core.
- (ii)–(iii) An interface between the core surface and the solvophobic A blocks of the A1-b-S6 copolymers that surround the cores. Here, the free energy has a positive contribution, for the interface between the solvophobic core and the solvent, and a negative contribution, , resulting from removing core-solvent contacts by the A1-b-S6 copolymers.
- (iv)–(v) A corona composed mainly of the solvophilic copolymer blocks and the S6 homopolymer. The free energy contribution is negative and comprises of and . This allows the solvophilic S beads to form the large corona.
- (vi) The external interface between the aggregate and solution mainly composed of solvophilic homopolymers with interface energy
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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i/j | A | S | W |
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A | 25 | 72 | 115 |
S | 72 | 25 | 30 |
W | 115 | 30 | 25 |
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Javan Nikkhah, S.; Turunen, E.; Lepo, A.; Ala-Nissila, T.; Sammalkorpi, M. Multicore Assemblies from Three-Component Linear Homo-Copolymer Systems: A Coarse-Grained Modeling Study. Polymers 2021, 13, 2193. https://doi.org/10.3390/polym13132193
Javan Nikkhah S, Turunen E, Lepo A, Ala-Nissila T, Sammalkorpi M. Multicore Assemblies from Three-Component Linear Homo-Copolymer Systems: A Coarse-Grained Modeling Study. Polymers. 2021; 13(13):2193. https://doi.org/10.3390/polym13132193
Chicago/Turabian StyleJavan Nikkhah, Sousa, Elsi Turunen, Anneli Lepo, Tapio Ala-Nissila, and Maria Sammalkorpi. 2021. "Multicore Assemblies from Three-Component Linear Homo-Copolymer Systems: A Coarse-Grained Modeling Study" Polymers 13, no. 13: 2193. https://doi.org/10.3390/polym13132193