Application of a density functional method to the molecular orientation of triatomic fluids near a solid-fluid interface

Abstract

A density functional (DF) method, as applied by Tarazona to classical fluids, has been used to calculate the orientation of triatomic molecule fluids near the solid-liquid interface (hard wall). The direct use of this method would result in an enormous computing time, and to avoid this a weighting function is formulated using the intermolecular potential alone. The volume-corrected hard sphere equation of state is used as the equation of state for polyatomic molecule fluids. The DF method is then used to investigate the molecular orientation in fluids near a two-dimensional solid-liquid interface. The results give valuable information about the effect of molecular shape on the orientation of real molecules such as liquid crystals near the solid-fluid interface.