Study of liquid crystal phases with a model soft ellipsoid contact potential

We propose a soft ellipsoid contact potential model (SECP) for a pair of identical uniaxial ellipsoidal molecules, considering the configuration dependent energy anisotropy explicitly along with their geometrical aspects. The present model is an extension of the ellipsoid contact potential (ECP), main contribution of which was to determine the correct contact function of the ellipsoidal core. Expressions for intermolecular forces and torques derived analytically from this new model pair interaction potential are presented hereto to make it useful for molecular dynamics simulation study. We also report on some observations of molecular dynamics simulation study to demonstrate the ability of this realistic coarse-grained potential in generating some important liquid crystal phases.

► We model a soft ellipsoid contact potential for uniaxial molecules. ► Configuration dependent energy and shape factors are determined in a proper way. ► Using this new model, molecular dynamics simulation has been performed. ► The results show that this model can generate liquid crystal phases.