Acta Phys. -Chim. Sin. ›› 2012, Vol. 28 ›› Issue (02): 309-314.doi: 10.3866/PKU.WHXB201111211

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Monte Carlo Simulation on the Structures of a Nanoparticle/ Copolymer Mixed System

LIU Guan-Feng, HUANG Jian-Hua   

  1. Department of Chemistry, Zhejiang Sci-Tech University, Hangzhou 310018, P. R. China
  • Received:2011-08-29 Revised:2011-11-16 Published:2012-01-11
  • Contact: HUANG Jian-Hua E-mail:jhhuang@zstu.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (21171145) and Natural Science Foundation of Zhejiang Province, China (Y4110422).

Abstract: The structures of a nanoparticle/copolymer mixed system were studied using lattice dynamic Monte Carlo simulations. Each copolymer chain consisted of one A bead and three B beads, and the amphiphilic property of the A1B3 chains was represented by an attraction between B-B beads. Nanoparticles were hydrophobic with an attraction amongst themselves. By properly choosing the attraction between the nanoparticle and the B beads, we observe two interesting structures: a nanoparticle/ A1B3 chain core-shell structure and an A1B3 vesicle with nanoparticles dispersed in the hydrophobic shell. The evolutions of these two structures were investigated. Our results show that the A1B3 vesicle acts as a template for the formation of the nanoparticle-dispersed vesicle.

Key words: Dynamic Monte Carlo simulation, Copolymer, Nanoparticle, Vesicle

MSC2000: 

  • O641