物理化学学报 >> 2012, Vol. 28 >> Issue (02): 309309-314..doi: 10.3866/PKU.WHXB201111211

理论与计算化学 上一篇    下一篇

纳米粒子/共聚物混合体系结构的Monte Carlo模拟

刘观峰, 黄建花   

  1. 浙江理工大学化学系, 杭州 310018
  • 收稿日期:2011-08-29 修回日期:2011-11-16 发布日期:2012-01-11
  • 通讯作者: 黄建花 E-mail:jhhuang@zstu.edu.cn
  • 基金资助:

    国家自然科学基金(21171145)和浙江省自然科学基金(Y4110422)资助项目

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).

摘要: 基于简立方格点模型, 对纳米粒子/共聚物混合体系进行了动力学Monte Carlo 模拟研究. 每一共聚物链均由一个A珠子和三个B珠子组成, 表示为A1B3. A1B3链的两亲性体现为B-B之间的相互吸引作用, 同时憎水性的纳米粒子之间也存在相互吸引. 通过适当选取纳米粒子与B珠子之间的吸引作用势, 观察到两种结构:纳米粒子/A1B3链的核-壳结构和纳米粒子分散在憎水壳层中的A1B3囊泡结构. 还研究了这两种结构的动力学演化过程, 模拟结果表明在纳米粒子分散于囊泡壳层的过程中A1B3囊泡起模板作用.

关键词: 动力学Monte Carlo 模拟, 共聚物, 纳米粒子, 囊泡

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