Computational molecular field theory for nematic liquid crystals

Nematic liquid crystals exhibit configurations in which the underlying ordering changes markedly on macroscopic length scales. Such structures include topological defects in the nematic phase and tactoids within nematic-isotropic coexistence. We discuss a computational study of inhomogeneous configurations that is based on a field theory extension of the Maier-Saupe molecular model of a uniaxial, nematic liquid crystal. A tensor order parameter is defined as the second moment of an orientational probability distribution, leading to a free energy that is not convex within the isotropic-nematic coexistence region, and that goes to infinity if the eigenvalues of the order parameter become nonphysical. Computations of the spatial profile of the order parameter are presented for an isotropic-nematic interface in one dimension, a tactoid in two dimensions, and a nematic disclination in two dimensions. We compare our results to those given by the Landau-de Gennes free energy for the same configurations and discuss the advantages of such a model over the latter.