Density functional theory of a Gay-Berne film between aligning walls

Citation
Pic. Teixeira et al., Density functional theory of a Gay-Berne film between aligning walls, MOLEC PHYS, 99(10), 2001, pp. 889-897
Citations number
64
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
MOLECULAR PHYSICS
ISSN journal
00268976 → ACNP
Volume
99
Issue
10
Year of publication
2001
Pages
889 - 897
Database
ISI
SICI code
0026-8976(200105)99:10<889:DFTOAG>2.0.ZU;2-H
Abstract
It is shown that the simple Onsager second-virial approximation of density functional theory can successfully describe the orientational structure of a Gay-Berne film confined between aligning plates. The theory takes as inpu t the density profile as determined by computer simulation and semi-quantit atively reproduces the variation in the nematic order parameter throughout the film,at different temperatures and for different surface potential stre ngths, without any adjustable parameters. In this context the validity of a n earlier analytical approach is discussed where the density, order paramet er and tilt angle profiles were assumed to be step functions.