title: Influence of the block hydrophilicity of AB2 miktoarm star copolymers on cluster formation in solutions.
abstract: We investigated the formation of various micelle shapes of lipid-like amphiphilic AB(2) miktoarm star copolymers in a solution, by performing dissipative particle dynamics simulations. AB(2) miktoarm star copolymer molecules are modeled with coarse-grained structures that consist of a relatively hydrophilic head (A) group with a single arm and a hydrophobic tail (B) group with double arms. A decrease in the hydrophilicity of the head group leads to a reduction of the polymer-solvent contact area, causing cluster structure changes from spherical micelles to vesicles. Consequently, a spherical exterior with multi-lamellar or cylindrical phase interior structures forms under poor solvent conditions without the introduction of spherical hard-wall containers. Furthermore we observed that, for small head group lengths, vesicles were formed in much wider range of solvent-head interaction strength than for long head groups, indicating that molecules with short head group offer a superior vesicle forming property. A phase diagram, the structure and kinetics of the cluster formation, a density profile, and a detailed shape analysis are presented to discuss the molecular characteristics of potential candidates for drug carriers that require superior and versatile vesicle forming properties. We also show that, under certain solvent-hydrophilic head group interaction conditions, initially formed cylindrical micelles transform to bilayer fragments through redistribution of copolymers within the cluster.
authors.affiliation: Department of Chemistry and Institute of Nano-Bio Molecular Assemblies, Yonsei University, Seoul 120-749, South Korea.
authors.forename: Minwoo
authors.initials: M
authors.lastname: Han
authors.forename: Minhyung
authors.initials: M
authors.lastname: Hong
authors.forename: Eunji
authors.initials: E
authors.lastname: Sim
mesh_terms: D057927:Hydrophobic and Hydrophilic Interactions; D007700:Kinetics; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D011108:Polymers / Q000138:chemical synthesis / Q000737:chemistry*; D012996:Solutions
chemical_list: D011108:Polymers; D012996:Solutions