writer：Nan Yan, Xuejie Liu, Yan Zhang, Nan Sun, Wei Jiang, Yutian Zhu
keywords：嵌段共聚物共混物, 三维软受限, 共组装, Monte Carlo模拟, 纳米结构
source：期刊
specific source：Soft Matter, 2018, 14(23), 4679-4686
Issue time：2018年

摘要：与合成新嵌段共聚物相比，将两种嵌段共聚物或嵌段共聚物与均聚物共混，是构建新型自组装纳米结构简单而有效的方法。本文采用Monte Carlo（MC）模拟模拟AB/BC两嵌段共聚物共混物在三维（3D）软受限空间中的共组装，对应实验中乳液液滴内的受限共组装。模拟考察了四种不同嵌段比共聚物共混物A8B8/B8C8、A6B10/B10C6、A12B4/B4C12和A12B4/B10C6的受限共组装。模拟结果表明，不同嵌段的比例以及不同嵌段与溶剂的聚合物-溶剂相互作用决定了最终的自组装纳米结构。通过调控这两个参数，不仅重现了蛹状、洋葱状和芽状粒子等经典纳米结构，还通过MC模拟预测了补丁状、Janus状、花生状、圆盘状和雪人状粒子等非传统纳米结构。

Abstract：Compared to synthesizing new block copolymer, blending of two types of block copolymers or a block copolymer and a homopolymer is a simple yet effective approach to create new self-assembled nanostructures. Here, we apply Monte Carlo (MC) simulation to mimic the co-assembly of AB/BC diblock copolymer blends within a three-dimensional (3D) soft confined space, which corresponds to the co-assembly confined in an emulsion droplet in experiment. The confined co-assemblies of four types of block copolymer blends at different block ratios, i.e., A8B8/B8C8, A6B10/B10C6, A12B4/B4C12 and A12B4/B10C6, are investigated by MC simulations. The simulation results reveal that the ratio of different types of blocks and the polymer-solvent interactions between the different blocks and solvent dominate the final self-assembled nanostructures. By tailoring these two controlling parameters, we not only reproduced some classic nanostructures, i.e., pupa-, onion-, and bud-like particles, but also predicted some unconventional nanostructures, such as patch-, Janus-, peanut-, disc- and snowman-like particles via the MC simulations.

论文链接：https://doi.org/10.1039/c8sm00486b