纳米粒子/共聚物混合体系结构的Monte Carlo模拟

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.

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

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.