writer：蒲娟娟; 韩媛媛; 姜伟
keywords：Monte Carlo模拟, 溶剂尺寸, 自组装, 两亲性三嵌段共聚物, 选择性溶剂, ABA
source：期刊
specific source：高等学校化学学报, 2011, 32(7), 1651-1655
Issue time：2011年

采用Monte Carlo模拟方法研究了溶剂尺寸对ABA两亲性三嵌段共聚物在选择性溶剂中自组装行为的影响。模拟结果表明，溶剂尺寸是决定共聚物聚集形态的重要因素之一。随着溶剂尺寸的增大，嵌段共聚物自组装所形成的胶团可以发生从球状到棒状再到囊泡状的转变。通过对各组分相互作用的对数随溶剂尺寸变化曲线的分析发现，增大溶剂尺寸会使溶剂的溶解性变差，由此引发体系中的一系列形态转变。此外，通过对体系自组装形貌结构相图的分析发现，增大溶剂尺寸或增加疏水作用与减小亲水作用对于自组装形态的改变具有同等效果。

Monte Carlo simulation was used to study the effect of solvent size on the self-assembly of ABA amphiphilic triblock copolymer in selective solvents. The simulation results showed that solvent size is one of the key factors determining the aggregation morphology of the copolymer. As the solvent size increased, the self-assembled micelles underwent a morphological transition from spheres to rods and then to vesicles. Analysis of the interaction pair numbers as a function of solvent size revealed that increasing solvent size reduces the solvent solubility, thereby inducing a series of morphological transitions in the system. Moreover, analysis of the phase diagram of self-assembled morphologies revealed that increasing solvent size or increasing hydrophobic interaction has an equivalent effect on morphological changes as decreasing hydrophilic interaction.

论文链接：溶剂尺寸对ABA两亲性三嵌段共聚物在选择性溶剂中自组装行为影响的Monte Carlo模拟 - 中国知网