Computer Simulation of Liquid Crystal Films

Abstract

We present the results of extensive Monte Carlo simulations of liquid crystal films of various thicknesses. A simple nearest-neighbour lattice model, the Lebwohl-Lasher model, is employed, with periodic boundaries in two directions and free, planar, surfaces in the third. Particular attention is devoted to locating the temperature of the order-disorder (nematic-isotropic) phase transition. Weak first-order behaviour apparently persists in systems as thin as 8 layers across, but below this the transition cannot be detected. The shift of the transition temperature from its bulk value approaches the expected asymptotic linear dependence on inverse thickness, but significant deviations from this are seen for films of 10 layers thickness and less. These results enable an accurate estimate to be made of the bulk phase transition temperature in the thermodynamic limit, and the result is consistent with that extrapolated from systems with full periodic boundaries.

Key Words:

• Computer simulation
• liquid crystals
• surfaces