Liquid crystal phase diagram of the Gay-Berne fluid

Abstract

In this paper we report computer simulation results for bulk Gay-Berne fluids with anisotropy parameters κ = 3 and κ′ = 5. Using molecular dynamics simulations in the NVT ensemble, we identify isotropic fluid, nematic and smectic B phases. We observe that the nematic phase is only stable for reduced temperatures T* > 0·80. At lower temperatures, the isotropic phase directly evolves to the smectic B phase via a first order transition. We also give evidence of a weakly first order transition which involves a tilt of the molecular orientations with respect to the smectic planes. The effect of the attractive anisotropic forces in stabilizing the orientationally ordered phases is also studied by performing simulations for a WCA-type Gay-Berne fluid. When combined with previous studies of the vapour-liquid transition by Gibbs ensemble Monte Carlo simulations, and of the isotropic-nematic transition by thermodynamic integration, the results presented here provide quite a complete picture of the phase diagram for the Gay-Berne fluid with κ = 3, κ′ = 5.