Computer simulation of liquid crystals

Abstract

Computer simulations, using the molecular dynamics and Monte Carlo techniques, and employing simple molecular models, yield insight into general features of phase equilibria, structure, and dynamics of liquid crystals. Here, results are reported from extensive simulations of the Gay - Berne family of molecular models, in which potential parameters are adjusted to vary the molecular length-to-width ratio in a systematic way. Attention is paid to the characterization of nematic, smectic-A and smectic-B phases as functions of these parameters.