Acta Phys. -Chim. Sin. ›› 2012, Vol. 28 ›› Issue (02): 309-314.doi: 10.3866/PKU.WHXB201111211
• THEORETICAL AND COMPUTATIONAL CHEMISTRY •
LIU Guan-Feng, HUANG Jian-Hua
The project was supported by the National Natural Science Foundation of China (21171145) and Natural Science Foundation of Zhejiang Province, China (Y4110422).
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.
Dynamic Monte Carlo simulation,