A.P.J. Emerson, S. Faetti, C. Zannoni, Monte Carlo Simulation of the Nematic-Vapour Interface for a Gay-Berne Liquid Crystal Chem. Phys. Lett., 271, 241-246 (1997)
The nematic-vapour interface of the Gay-Berne liquid crystal model has been studied by Monte Carlo simulation. When the anisotropy parameter k' is set to 1.25, a film of particles in a rectangular box has been shown to exhibit nematic-vapour coexistence. Analysis of the orientational ordering across the sample reveals that the anchoring is planar, that is the preferred molecular alignment is in a direction parallel to the interface.
No nematic wetting of the film in the isotropic phase is observed, although there is a strong tendency for the molecules near the surface to be parallel to the interface even at temperatures higher than the isotropic-nematic-vapour triple point. Similar results have been obtained also in a paper appeared simultaneously by Del Rio and De Miguel, Phys. Rev. E 55, 2916 (1997)].