Molecular Simulation of Liquid Crystals: Phase Equilibrium and the Solubility of Gases in Ordered Fluids

Monte Carlo simulations were performed in the NPT ensemble and in an expanded version of the Gibbs ensemble. The phase behavior of single-phase hard-sphere chain fluids was determined using NPT ensemble simulations, while the isotropic-nematic phase equilibrium of single-component and binary mixtures of hard-sphere and Lennard-Jones fluids was...