M. Bates, C. Zannoni, A molecular dynamics simulation study of the nematic-isotropic interface of a Gay-Berne liquid crystal, Chem. Phys. Lett., 280, 40-45 (1997)

The first computer simulation study of the nematic--isotropic interface for a system of elongated molecules interacting via the Gay-Berne intermolecular potential is reported. The simulations suggest that the orientational ordering at the interface is planar rather than homeotropic or tilted.

A typical configuration is shown, colour coded such that the molecules which align parallel to the director are yellow and those perpendicular to it blue.