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Multicore Assemblies from Three-Component Linear Homo-Copolymer Systems: A Coarse-Grained Modeling Study

Multicore polymer micelles and aggregates are assemblies that contain several cores. The dual-length-scale compartmentalized solvophobic–solvophilic molecular environment makes them useful for, e.g., advanced drug delivery, high-precision synthesis platforms, confined catalysis, and sensor device ap...

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Autores principales: Javan Nikkhah, Sousa, Turunen, Elsi, Lepo, Anneli, Ala-Nissila, Tapio, Sammalkorpi, Maria
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8272115/
https://www.ncbi.nlm.nih.gov/pubmed/34209428
http://dx.doi.org/10.3390/polym13132193
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author Javan Nikkhah, Sousa
Turunen, Elsi
Lepo, Anneli
Ala-Nissila, Tapio
Sammalkorpi, Maria
author_facet Javan Nikkhah, Sousa
Turunen, Elsi
Lepo, Anneli
Ala-Nissila, Tapio
Sammalkorpi, Maria
author_sort Javan Nikkhah, Sousa
collection PubMed
description Multicore polymer micelles and aggregates are assemblies that contain several cores. The dual-length-scale compartmentalized solvophobic–solvophilic molecular environment makes them useful for, e.g., advanced drug delivery, high-precision synthesis platforms, confined catalysis, and sensor device applications. However, designing and regulating polymer systems that self-assemble to such morphologies remains a challenge. Using dissipative particle dynamics (DPD) simulations, we demonstrate how simple, three-component linear polymer systems consisting of free solvophilic and solvophobic homopolymers, and di-block copolymers, can self-assemble in solution to form well-defined multicore assemblies. We examine the polymer property range over which multicore assemblies can be expected and how the assemblies can be tuned both in terms of their morphology and structure. For a fixed degree of polymerization, a certain level of hydrophobicity is required for the solvophobic component to lead to formation of multicore assemblies. Additionally, the transition from single-core to multicore requires a relatively high solvophobicity difference between the solvophilic and solvophobic polymer components. Furthermore, if the solvophilic polymer is replaced by a solvophobic species, well-defined multicore–multicompartment aggregates can be obtained. The findings provide guidelines for multicore assemblies’ formation from simple three-component systems and how to control polymer particle morphology and structure.
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spelling pubmed-82721152021-07-11 Multicore Assemblies from Three-Component Linear Homo-Copolymer Systems: A Coarse-Grained Modeling Study Javan Nikkhah, Sousa Turunen, Elsi Lepo, Anneli Ala-Nissila, Tapio Sammalkorpi, Maria Polymers (Basel) Article Multicore polymer micelles and aggregates are assemblies that contain several cores. The dual-length-scale compartmentalized solvophobic–solvophilic molecular environment makes them useful for, e.g., advanced drug delivery, high-precision synthesis platforms, confined catalysis, and sensor device applications. However, designing and regulating polymer systems that self-assemble to such morphologies remains a challenge. Using dissipative particle dynamics (DPD) simulations, we demonstrate how simple, three-component linear polymer systems consisting of free solvophilic and solvophobic homopolymers, and di-block copolymers, can self-assemble in solution to form well-defined multicore assemblies. We examine the polymer property range over which multicore assemblies can be expected and how the assemblies can be tuned both in terms of their morphology and structure. For a fixed degree of polymerization, a certain level of hydrophobicity is required for the solvophobic component to lead to formation of multicore assemblies. Additionally, the transition from single-core to multicore requires a relatively high solvophobicity difference between the solvophilic and solvophobic polymer components. Furthermore, if the solvophilic polymer is replaced by a solvophobic species, well-defined multicore–multicompartment aggregates can be obtained. The findings provide guidelines for multicore assemblies’ formation from simple three-component systems and how to control polymer particle morphology and structure. MDPI 2021-06-30 /pmc/articles/PMC8272115/ /pubmed/34209428 http://dx.doi.org/10.3390/polym13132193 Text en © 2021 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Javan Nikkhah, Sousa
Turunen, Elsi
Lepo, Anneli
Ala-Nissila, Tapio
Sammalkorpi, Maria
Multicore Assemblies from Three-Component Linear Homo-Copolymer Systems: A Coarse-Grained Modeling Study
title Multicore Assemblies from Three-Component Linear Homo-Copolymer Systems: A Coarse-Grained Modeling Study
title_full Multicore Assemblies from Three-Component Linear Homo-Copolymer Systems: A Coarse-Grained Modeling Study
title_fullStr Multicore Assemblies from Three-Component Linear Homo-Copolymer Systems: A Coarse-Grained Modeling Study
title_full_unstemmed Multicore Assemblies from Three-Component Linear Homo-Copolymer Systems: A Coarse-Grained Modeling Study
title_short Multicore Assemblies from Three-Component Linear Homo-Copolymer Systems: A Coarse-Grained Modeling Study
title_sort multicore assemblies from three-component linear homo-copolymer systems: a coarse-grained modeling study
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8272115/
https://www.ncbi.nlm.nih.gov/pubmed/34209428
http://dx.doi.org/10.3390/polym13132193
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