Influence of longitudinal bipole on mesophase formation via computer simulation

Monte Carlo simulations for the system composed of Gay-Berne molecules with a longitudinal dipole located near the end of the molecule have been undertaken. The system of 256 molecules of a prolate ellipsoidal shape with the dipole has been studied using the reaction field method for long-range dipolar interactions. It is found by the analysis of the microstructure that the molecules with the strong dipole form a tetragonal structure within a layer, while the nonpolar system similar to the central longitudinal dipolar system forms a hexagonal structure. The analysis of the microstructure in the nematic and isotropic phases has also been performed.