Computer simulation of the behaviour of a solute in a model liquid crystalline solvent

A method is described for modelling the behaviour of solute molecules dissolved in a model liquid crystalline solvent. The method is illustrated for benzene as the solute, and the solvent is a collection of particles interacting with each other via the Gay Berne potential. The interaction between the benzene and each solvent particle is modelled as a Lennard-Jones site-site potential between six united carbon and hydrogen atoms on the benzene with four interaction centres on the solvent particle. The results of the simulations are used to calculate the second-rank orientational order, the translational diffusion coefficients and second-rank rotational correlation functions of the benzene molecule in the isotropic, nematic and smectic B phases. The second-rank, orientational order parameters of the benzene [Pbar] 2 b and the solvent particles [Pbar] 2 GB are similar in magnitude, and show the same increase with decreasing temperature in the nematic phase as benzene dissolved in real nematic solvents. On en...