Structural and elastic properties of the dipolar Gay-Berne model

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Abstract
A statistical-mechanical theory based upon the method of conditional distribution functions, and taking into account translational and orientational correlations as well as their coupling, has been applied to calculate structural and elastic properties of a system comprised of interacting cylindrically symmetric particles. Calculations have been carried out for a simple-cubic parking, and using two interaction models, i.e., both the usual Gay-Berne potential and the same model supplemented by a truncated dipolar term. An extensive study of both models over a range of temperatures and densities has provided detailed information on the elastic behavior of their resulting nematic phases. Our results also show that the elastic properties are affected in a more pronounced way by changes in the thermodynamic conditions than by the dipolar contribution in the potential.