Effect of Self-Assembling Behavior of Polyalkylthiophene Using Gay-Berne Potential
Date Issued
2014
Date
2014
Author(s)
Chou, Po-Ciang
Abstract
In this study, the Gay-Berne potential is adopted to simulate the anisotropic force between the thiophens in coarse-grained model of polyalkylthiophene. The Gay-Berne potential is an anisotropic force which is successfully simulate the phase behavior of liquid crystal. For poly-3-alkylthiophene, the aryl rings on the main chain have π-π interaction and these interaction strongly affect the packing behavior of the conjugated polymers. In order to simulate the anisotropy of π-π interaction between the polymer chains, we calculate the energy curves of two monomers in different orientations then fit the curves by Gay-Berne potential. In the coarse-grained molecular dynamic simulations, the parametrized Gay-Berne model is used to simulate the main chain-main chain interaction of conjugated polymer. Base on Gay-Berne potential, it is possible to explore how π-π interaction affect packing behavior and to investigate the morphological differences between the Lennard-Jones model.
Subjects
聚噻吩
粗粒化分子動力學
非等向性
Type
thesis
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