Molecular theory for freezing transition of hard ellipsoid and hard dumbbell molecules

Abstract

We present a density-functional-variational theory to investigate the nature of the freezing transition in a system consisting of hard ellipsoid and hard dumbbell molecules. We predict the isotropic-plastic and the isotropic-nematic phase coexistence for hard ellipsoid molecules. The results are in fair agreement with Monte Carlo simulations. For hard dumbbell molecules we find an orientationally disordered fcc lattice phase for bond length L/σ in the range 0<L/σ≤0.26.