Computer simulation studies of confined liquid-crystal films

In this paper we present results from molecular dynamics simulations performed using a system of Gay-Berne particles confined between two substrates in a slab geometry. We use a nonseparable anisotropic molecule-substrate interaction potential and investigate weak and moderate molecule-substrate coupling strengths. We find that for both coupling strengths a well-defined, tilted molecular layer forms at each wall and that the pretilt angle and layer density are only weakly dependent on temperature as the central region is cooled through isotropiclike and nematiclike regions. The orientationally ordered fluid formed at the center of the film is tilted in sympathy with the surface layers. At low temperatures, however, where the central region adopts a layered arrangement, a sharp change is observed in the pretilt angle. This transition is more marked in the weak-coupling system where the high-temperature tilted surface layers adopt an approximately planar arrangement at low temperatures and the system resembles a bookshelf-geometry smectic film. In the moderate-coupling system, the surface layers maintain some tilt in the presence of the layered central region, leading to a smectic-stripe phase arrangement.