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线性ABCBA和H形(AB)₂C(BA)₂嵌段共聚物形态的自洽场理论研究

A self-consistent field theory study on the morphologies of linear ABCBA and H-shaped (AB)(2)C(BA)(2) block copolymers.

作者信息

Ye Xianggui, Yu Xifei, Shi Tongfei, Sun Zhaoyan, An Lijia, Tong Zhen

机构信息

State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, 130022, P. R. China.

出版信息

J Phys Chem B. 2006 Nov 23;110(46):23578-82. doi: 10.1021/jp064508l.

Abstract

By using a combinatorial screening method based on the self-consistent field theory, we investigate the equilibrium morphologies of linear ABCBA and H-shaped (AB)(2)C(BA)(2) block copolymers in two dimensions. The triangle phase diagrams of both block copolymers are constructed by systematically varying the volume fractions of blocks A, B, and C. In this study, the interaction energies between species A, B, and C are set to be equal. Four different equilibrium morphologies are identified, i.e., the lamellar phase (LAM), the hexagonal lattice phase (HEX), the core-shell hexagonal lattice phase (CSH), and the two interpenetrating tetragonal lattice phase (TET2). For the linear ABCBA block copolymer, the reflection symmetry is observed in the phase diagram except for some special grid points, and most of grid points are occupied by LAM morphology. However, for the H-shaped (AB)(2)C(BA)(2) block copolymer, most of the grid points in the triangle phase diagram are occupied by CSH morphology, which is ascribed to the different chain architectures of the two block copolymers. These results may help in the design of block copolymers with different microstructures.

摘要

通过使用基于自洽场理论的组合筛选方法,我们研究了二维线性ABCBA和H形(AB)₂C(BA)₂嵌段共聚物的平衡形态。通过系统地改变嵌段A、B和C的体积分数,构建了两种嵌段共聚物的三角形相图。在本研究中,设定A、B和C物种之间的相互作用能相等。识别出四种不同的平衡形态,即层状相(LAM)、六方晶格相(HEX)、核壳六方晶格相(CSH)和两个互穿四方晶格相(TET2)。对于线性ABCBA嵌段共聚物,除了一些特殊的网格点外,在相图中观察到反射对称性,并且大多数网格点被LAM形态占据。然而,对于H形(AB)₂C(BA)₂嵌段共聚物,三角形相图中的大多数网格点被CSH形态占据,这归因于两种嵌段共聚物不同的链结构。这些结果可能有助于设计具有不同微观结构的嵌段共聚物。

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