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

TEIXEIRA, P. I. C., CHRZANOWSKA, A., WALL, G. D. and CLEAVER, D. J. (2001). Density functional theory of a Gay-Berne film between aligning walls. Molecular Physics, 99 (10), 889-897.

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Link to published version:: 10.1080/00268970010017027

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 input the density profile as determined by computer simulation and semi-quantitatively reproduces the variation in the nematic order parameter throughout the film,at different temperatures and for different surface potential strengths, without any adjustable parameters. In this context the validity of an earlier analytical approach is discussed where the density, order parameter and tilt angle profiles were assumed to be step functions.

Item Type: Article
Research Institute, Centre or Group: Materials and Engineering Research Institute > Polymers Nanocomposites and Modelling Research Centre > Materials and Fluid Flow Modelling Group
Identification Number: 10.1080/00268970010017027
Depositing User: Hilary Ridgway
Date Deposited: 09 Apr 2010 15:39
Last Modified: 29 Sep 2010 10:39
URI: http://shura.shu.ac.uk/id/eprint/1531

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