Gay-Berne Mixture Films


R. LUKAC and F.J.VESELY
Computational Physics Group
Institute of Experimental Physics
University of Vienna, Strudlhofgasse 4
A-1090 Vienna
E-mail:Renato.Lukac@Ap.UniVie.Ac.At

ABSTRACT

The study of liquid crystals on a molecular level has become ever more important. The Gay-Berne Potential $[1]$ and its variations are used in most cases. The Gay-Berne Potential was well investigated for a specific parametrisation and for its phase diagram $[2,3]$. In recent years, thin liquid crystal films are often simulated $[3-7]$.

A binary equimolar mixture of Gay-Berne particles of length-to-width ratios 3:1 and 1.5:1 was placed in a cell with periodical boundary conditions in x and y direction, while in z direction a wall for planar anchoring was provided $[8]$. Both simulation methods, Monte Carlo and molecular dynamics $[9]$, were used. We find an interesting competition between bulk elastic properties and anchoring imposed by the two walls. The structures at various densities and temperatures were analyzed by visualisation and correlation functions.

REFERENCES:

$[1]$ J.G.Gay and B.J.Berne, J.Chem.Phys., 74, 3316 (1981).
$[2]$ G.R.Luckhurst, R.A.Stephens and R.W.Phippen, Liq. Crystals, 8, 451 (1990).
$[3]$ E. de Miguel, L.F.Rull and K.E.Gubbins, Physica A, 177, 174 (1991).
$[4]$ S. J. Mills, C. M. Care, M. P. Neal and D. J. Cleaver, Phys. Rev. E, 58 (1998).
$[5]$ G. D. Wall and D. J. Cleaver, Phys. Rev. E, 56, 4306 (1997).
$[6]$ T. Gruhn and M. Schoen, J. Chem. Phys., 108, 9124 (1998).
$[7]$ J. Stelzer, L. Longa and H-R. Trebin, Phys. Rev., E55, 7085 (1997).
$[8]$ T.Miyazaki, K.Shigematsu and M.Yamashita, J.Phys.Soc.Jpn., 67, (1998).
$[9]$ Vesely, F. J., Confined director dynamics in the simulation of nematics (to be pub.).

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