On the anisotropy of diffusion in nematic liquid crystals: test of a modified affine transformation model via molecular dynamics

Abstract

An affine transformation model is applied to the diffusion coefficients of perfectly aligned and partially aligned ellipsoidal particles. It is tested against molecular dynamics simulations of hard ellipsoids, free to translate and rotate, in the nematic liquid crystal phase. The theory explains the variation with order parameter of the anisotropy of the diffusion tensor, and approximately relates the average diffusion coefficient to that of an equivalent hard sphere fluid.