Implicit-Solvent Coarse-Grained Simulations of Linear-Dendritic Block Copolymer Micelles

The design of nanoassemblies can be conveniently achieved by tuning the strength of the hydrophobic interactions of block copolymers in selective solvents. These block copolymer micelles form supramolecular aggregates, which have attracted great attention in the area of drug delivery and imaging in...

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Bibliographic Details
Published in:International journal of molecular sciences 2023-02, Vol.24 (3), p.2763
Main Authors: Brito, Mariano E, Mikhtaniuk, Sofia E, Neelov, Igor M, Borisov, Oleg V, Holm, Christian
Format: Article
Language:English
Subjects:
Block copolymers
Chain branching
Chemical Sciences
coarse-grained simulations
Copolymers
dendrimers
Dendritic structure
Drug delivery
Field theory
Hydrophilicity
Hydrophobicity
Micelles
Molecular weight
Nanoparticles
polyelectrolytes
Polyethylene glycol
Polymerization
Polymers
Polymers - chemistry
Self consistent fields
self-assembly
Simulation
Solvents
Solvents - chemistry
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Summary:The design of nanoassemblies can be conveniently achieved by tuning the strength of the hydrophobic interactions of block copolymers in selective solvents. These block copolymer micelles form supramolecular aggregates, which have attracted great attention in the area of drug delivery and imaging in biomedicine due to their easy-to-tune properties and straightforward large-scale production. In the present work, we have investigated the micellization process of linear-dendritic block copolymers in order to elucidate the effect of branching on the micellar properties. We focus on block copolymers formed by linear hydrophobic blocks attached to either dendritic neutral or charged hydrophilic blocks. We have implemented a simple protocol for determining the equilibrium micellar size, which permits the study of linear-dendritic block copolymers in a wide range of block morphologies in an efficient and parallelizable manner. We have explored the impact of different topological and charge properties of the hydrophilic blocks on the equilibrium micellar properties and compared them to predictions from self-consistent field theory and scaling theory. We have found that, at higher degrees of branching in the corona and for short polymer chains, excluded volume interactions strongly influence the micellar aggregation as well as their effective charge.
ISSN:1422-0067
1661-6596
1422-0067
DOI:10.3390/ijms24032763