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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    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 - Does NOT include content added after October 2018: Materials and Engineering Research Institute > Polymers Nanocomposites and Modelling Research Centre > Materials and Fluid Flow Modelling Group
    Identification Number:
    Page Range: 889-897
    Depositing User: Hilary Ridgway
    Date Deposited: 09 Apr 2010 14:39
    Last Modified: 18 Mar 2021 09:30

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