Osipov Mikhail A, Gorkunov Maxim V, Antonov Alexander A
Department of Mathematics and Statistics, University of Strathclyde, Glasgow G1 1XH, Scotland, UK.
Topchiev Institute of Petrochemical Synthesis, Russian Academy of Sciences, 119991 Moscow, Russia.
Polymers (Basel). 2020 May 31;12(6):1262. doi: 10.3390/polym12061262.
Density functional theory of rod-coil diblock copolymers, developed recently by the authors, has been generalised and used to study the liquid crystal ordering and microphase separation effects in the hexagonal, lamellar and nematic phases. The translational order parameters of rod and coil monomers and the orientational order parameters of rod-like fragments of the copolymer chains have been determined numerically by direct minimization of the free energy. The phase diagram has been derived containing the isotropic, the lamellar and the hexagonal phases which is consistent with typical experimental data. The order parameter profiles as functions of temperature and the copolymer composition have also been determined in different anisotropic phases. Finally, the spatial distributions of the density of rigid rod fragments and of the corresponding orientational order parameter in the hexagonal phase have been calculated.
作者最近开发的棒-线圈二嵌段共聚物的密度泛函理论已得到推广，并用于研究六方相、层状相和向列相中的液晶有序和微相分离效应。通过直接最小化自由能，数值确定了棒状和线圈状单体的平移序参数以及共聚物链中棒状片段的取向序参数。推导了包含各向同性相、层状相和六方相的相图，该相图与典型实验数据一致。还确定了不同各向异性相中作为温度和共聚物组成函数的序参数分布。最后，计算了六方相中刚性棒状片段密度和相应取向序参数的空间分布。
