Phase Transitions and Hysteresis for a Simple Model Liquid Crystal by Replica-Exchange Monte Carlo Simulations.

In this work, the advantages of applying the temperature and pressure replica-exchange method to investigate the phase transitions and the hysteresis for liquid-crystal fluids were demonstrated. In applying this method to the commonly used Hess-Su liquid-crystal model, heat capacity peaks and points of phase co-existence were observed. The absence of a smectic phase at higher densities and a narrow range of the nematic phase were reported. The identity of the crystalline phase of this system was found to a hexagonal close-packed solid. Since the nematic-solid phase transition is strongly first order, care must be taken when using this model not to inadvertently simulate meta-stable nematic states at higher densities. In further analysis, the Weighted Histogram Analysis Method was applied to verify the precise locations of the phase transition points.