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混合聚合物刷的溶剂响应。

Solvent response of mixed polymer brushes.

机构信息

Department of Chemical and Biomolecular Engineering, Rice University, 6100 S. Main, Houston, Texas 77005, USA.

出版信息

J Chem Phys. 2011 Dec 7;135(21):214901. doi: 10.1063/1.3657830.

Abstract

We have performed classical density functional theory calculations to study the behavior of mixed polymer brushes tethered to a planar surface. We assume no lateral segregation of the polymer at the grafting density studied and consider an implicit solvent. For a binary mixture of short and long athermal polymer chains, the short chain is compressed while the long chain is stretched compared with corresponding pure polymer chains at the same grafting density, which is consistent with simulation. This results from configurational entropy effects. Furthermore, we add a mean-field interaction for each polymer brush to simulate their different response towards a solvent. The long chain is forced to dislike the solvent more than the short chain. Through the interplay between the solvent effects and configurational entropy effects, a switch of the polymer brush surface (or outer) layer is found with increasing chain length of the long chain. The transition chain length (long chain) increases with increasing the solvent selectivity, and decreases with increasing the grafting density of the long chain. These results can provide guidance for the design of smart materials based on mixed polymer brushes.

摘要

我们进行了经典密度泛函理论计算,以研究接枝到平面表面的混合聚合物刷的行为。我们假设在研究的接枝密度下聚合物没有横向分离,并考虑了隐溶剂。对于短链和长链无热聚合物的二元混合物,与相同接枝密度下相应的纯聚合物链相比,短链被压缩,而长链被拉伸,这与模拟结果一致。这是由于构象熵效应。此外,我们为每个聚合物刷添加了一个平均场相互作用,以模拟它们对溶剂的不同响应。长链比短链更不喜欢溶剂。通过溶剂效应和构象熵效应的相互作用,发现随着长链链长的增加,聚合物刷表面(或外层)层发生了转变。随着溶剂选择性的增加,转变链长(长链)增加,随着长链接枝密度的增加而减小。这些结果可以为基于混合聚合物刷的智能材料的设计提供指导。

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