Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, Vol.300, 143-161, 1997
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.
Keywords:GAY-BERNE MODEL;MOLECULAR-DYNAMICS SIMULATIONS;MONTE-CARLO SIMULATIONS;ANISOTROPIC SYSTEMS;LIQUID-CRYSTAL;PARALLEL SPHEROCYLINDERS;DIPOLAR ELLIPSOIDS;PHASE-TRANSITION;NEMATIC PHASE;CONSTANT