Acta Phys. -Chim. Sin. ›› 2013, Vol. 29 ›› Issue (06): 1201-1208.doi: 10.3866/PKU.WHXB201303202

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Surface Hydrophilicity of Spherical Micelle from Self-Assembly of Random Copolymer: A Dissipative Particle Dynamics Simulation

CHEN Mei-Ling, WANG Li-Xiang, CHEN Shan-Shan, LIU Xiao-Ya   

  1. The Key Laboratory of Food Colloids and Biotechnology, Ministry of Education, School of Chemical and Material Engineering, Jiangnan University, Wuxi 214122, Jiangsu Province, P. R. China
  • Received:2013-01-08 Revised:2013-03-18 Published:2013-05-17
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (20974041) and Fundamental Research Funds for the Central Universities, China (JUSRP211A11).

Abstract:

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 selfassembly of amphiphilic random copolymers in solution.

Key words: Amphiphilic random copolymer, Self-assembly, Dissipative particle dynamics, Spherical micelle, Hydrophilicity

MSC2000: 

  • O648