The direct correlation function in nematic liquid crystals from computer simulation Original Research Article

We compare the direct correlation function (DCF) in the nematic phase of uniaxial molecules modeled as soft ellipsoids with DCFs of the same system in the isotropic phase from simulation and Percus–Yevick theory. The nematic DCF is determined without approximations from computer simulations, using a scheme that takes into account explicitly the dependence of the pair correlation on the orientation of the director. The method was validated by calculating the Frank elastic constants from the DCF through the Poniewierski–Stecki equations and comparing them with the values obtained from an analysis of order fluctuations.