A computer simulation of a potential derived from the gay-berne potential for lattice model

Abstract

Abstract

(Received February 28, 2000; revised March 24, 2000)


The lattice model of elongated molecules interacting via a potential derived from the Gay-Berne pair potential is proposed. We made a systematic study of the effect of varying the molecular elongation and intermolecular vector orientation dependence of the pair potential on the thermodynamic as well as the structural properties of liquid crystals. A Monte Carlo simulations of molecules placed at the site of a simple cubic lattice and interacting via the modified Gay-Berne potential with its nearest neighbours is performed. The internal energy, heat capacity, angular pair correlation function and scalar order parameter are obtained. The results are compared against predictions of molecular field theory, experimental results and that of other related simulations wherever possible. It is shown that for more elongated molecules the nematic-isotropic transition becomes stronger first order transition. For a given molecular elongation as the intermolecular vector orientation dependence becomes larger the nematic-isotropic transition becomes a stronger first order transition as measured by the rate of change of the order parameter and the divergence of the heat capacity. Scaling the potential well seems to have dramatic change on the effect of the potential well anisotropy on trends of nematic-isotropic transition temperature and divergence of the heat capacity. It is shown that the behaviour of many nematics can be described by proposed model with the elongation ratio of molecules and potential well anisotropy ranging from 3 to 5.

Bull. Chem. Soc. Ethiop. 2000, 14(1), 69-90

Bulletin of the Chemical Society of Ethiopia. ISSN: 1011-3924