Importance of transverse dipoles in the stability of biaxial nematic phase: A Monte Carlo study

Abstract

Monte Carlo simulation performed on a lattice system of biaxial molecules possessing D 2h symmetry and interacting with a second rank anisotropic dispersion potential yields three distinct macroscopic phases depending on the biaxiality of the constituent molecules. The phase diagram of such a system as a function of molecular biaxiality is greatly modified when a transverse dipole is considered to be associated with each molecule so that the symmetry is reduced to C 2v . Our results indicate the splitting of the Landau point, i.e. the point in the phase diagram where a direct transition from the isotropic phase to the biaxial nematic phase occurs, into a Landau line for a system of biaxial molecules with strong transverse dipoles. The width of the Landau line becomes maximum for an optimal value of the relative dipolar strength. The presence of transverse dipoles leads to the stabilization of the thermotropic biaxial nematic phase at higher temperature and for a range of values of molecular biaxiality. The structural properties in the uniaxial and biaxial phases are investigated by evaluating the first rank and second rank orientational correlation functions. The dipole-induced long-range order of the anti-ferroelectric structure in the biaxial nematic phase, is revealed.