Monte Carlo simulation study of mesophase formation in dipolar spherocylinders

Abstract

The influence of dipolar forces on the structural and thermodynamic properties of hard spherocylinders is investigated in the isotropic and smectic phases using Monte Carlo simulations. Irrespective of the characteristics of the dipole moment, location (from center to the end of the molecule), strength (${\mathrm{\ensuremath{\mu}}}^{\mathrm{*}}$ varying from 0 to \ensuremath{\surd}6 ), and direction (from parallel to perpendicular to the molecular axis), the stable smectic-A phase is found to have a monolayer structure. In the case of a longitudinal dipole moment the layers are unpolarized; for transverse dipole moments the simulation results give some indication for a net polarization of the system parallel to the smectic planes, although this result should be taken with care because of the slow relaxation of the system towards equilibrium.