Columnar mesophases of hexabenzocoronene derivatives. I. Phase transitions

被引：40

作者：

Marcon, Valentina ^{[1
]}

Vehoff, Thorsten ^{[1
]}

Kirkpatrick, James ^{[1
,2
]}

Jeong, Cheol ^{[3
]}

Yoon, Do Y. ^{[3
]}

Kremer, Kurt ^{[1
]}

Andrienko, Denis ^{[1
]}

机构：

[1] Max Planck Inst Polymer Res, D-55128 Mainz, Germany

[2] Univ London Imperial Coll Sci Technol & Med, Dept Phys, London SW7 2BW, England

[3] Seoul Natl Univ, Dept Chem, Seoul 151747, South Korea

来源：

JOURNAL OF CHEMICAL PHYSICS | 2008年 / 129卷 / 09期

关键词：

D O I：

10.1063/1.2969763

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Using atomistic molecular dynamic simulations we study the transitions between solid herringbone and liquid crystalline hexagonal mesophases of discotic liquid crystals formed by hexabenzocoronene derivatives. Combining a united atom representation for the side chains with the fully atomistic description of the core, we study the effect of side chain substitution on the transition temperatures as well as molecular ordering in the mesophases. Our study rationalizes the differences in charge carrier mobilities in the herringbone and hexagonal mesophases, which is predominantly due to the better rotational register of the neighboring molecules. (C) 2008 American Institute of Physics.

引用

页数：8

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