MOLECULAR-DYNAMICS SIMULATIONS OF LIQUID-CRYSTAL MOLECULES ADSORBED ON GRAPHITE

被引：35

作者：

YONEYA, M

IWAKABE, Y

机构：

[1] Hitachi Research Laboratory, Hitachi, Ltd., Hitachi, Ibaraki, 319-12

来源：

LIQUID CRYSTALS | 1995年 / 18卷 / 01期

关键词：

D O I：

10.1080/02678299508036589

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Preliminary results are presented on molecular dynamics simulations of the alignment of 8CB (4-n-octyl-4'-cyanobiphenyl) liquid crystal molecules on a graphite surface. Their stable alignment direction was found to be the [31BAR2BAR0] direction of the basal plane of graphite. The calculated adsorption energy of an 8CB molecule was 151.5 kJ mol-1 and its alkyl chain was the main adsorption portion. Molecular dynamics simulation could therefore be an effective probe to the surface-induced alignment mechanism of liquid crystal molecules.

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页码：45 / 49

页数：5

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