Surface Hydrophilicity of Spherical Micelle from Self-Assembly of Random Copolymer: A Dissipative Particle Dynamics Simulation
ML Chen and LX Wang and SS Chen and XY Liu, ACTA PHYSICO-CHIMICA SINICA, 29, 1201-1208 (2013).
Coarse-grained models with different ratios of numbers of hydrophilic particles to hydrophobic particles were built for amphiphilic random copolymers. The surface hydrophilicity of spherical micelles formed from self-assembly of amphiphilic random copolymers in solution was investigated via dissipative particle dynamics (DPD) simulations. The simulations showed that solid spherical micelles are formed from self- assembly of amphiphilic random copolymers in selective solvents. The surface hydrophilicity of spherical micelles is related to the content of hydrophilic particles and selectivity of the solvent. The surface hydrophilicity of spherical micelles increases with increasing content of hydrophilic particles. In addition, the surface hydrophilicity of spherical micelles increases with the increase of the repulsion parameters between hydrophobic particles and solvent, which is in good agreement with the experimental results. These findings can provide theoretical guidance for molecular design and experimental studies on self-assembly of amphiphilic random copolymers in solution.
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