TY - JOUR
T1 - Multicore assemblies from three-component linear homo-copolymer systems
T2 - A coarse-grained modeling study
AU - Javan Nikkhah, Sousa
AU - Turunen, Elsi
AU - Lepo, Anneli
AU - Ala-Nissila, Tapio
AU - Sammalkorpi, Maria
N1 - Publisher Copyright:
© 2021 by the authors. Licensee MDPI, Basel, Switzerland.
PY - 2021/7/1
Y1 - 2021/7/1
N2 - 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.
AB - 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.
KW - Block copolymer
KW - Dissipative particle dynamics
KW - Multicompartment assembly
KW - Multicompartment micelle
KW - Multicore assembly
KW - Multicore micelle
KW - Polymer self-assembly
UR - http://www.scopus.com/inward/record.url?scp=85109988928&partnerID=8YFLogxK
U2 - 10.3390/polym13132193
DO - 10.3390/polym13132193
M3 - Article
AN - SCOPUS:85109988928
SN - 2073-4360
VL - 13
JO - Polymers
JF - Polymers
IS - 13
M1 - 2193
ER -