A Monte Carlo study of the mesophases formed by polar bent-shaped molecules

被引：22
|
作者：
Orlandi, S
Berardi, R
Steltzer, J
Zannoni, C
机构：
[1] Univ Bologna, Dipartimento Chim Fis & Inorgan, I-40136 Bologna, Italy
[2] Univ Bologna, INSTM, I-40136 Bologna, Italy
来源：
JOURNAL OF CHEMICAL PHYSICS | 2006年 / 124卷 / 12期
关键词：
D O I：
10.1063/1.2176622
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：
Liquid crystal phases formed by bent-shaped (or "banana") molecules are currently of great interest. Here we investigate by Monte Carlo computer simulations the phases formed by rigid banana molecules modeled combining three Gay-Berne sites and containing either one central or two lateral and transversal dipoles. We show that changing the dipole position and orientation has a profound effect on the mesophase stability and molecular organization. In particular, we find a uniaxial nematic phase only for off-center dipolar models and tilted phases only for the one with terminal dipoles. (c) 2006 American Institute of Physics.
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页数：9
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