A density-functional theory study of the confined soft ellipsoid fluid

Cheung, David and Schmid, Friederike (2004) A density-functional theory study of the confined soft ellipsoid fluid. Journal of Chemical Physics, 120 (19). 9185. ISSN 0021-9606

Preview

PDF JChemPhys_120_9185.pdf Final Published Version Download (384kB)| Preview

Abstract

A system of soft ellipsoid molecules confined between two planar walls is studied using classical density-functional theory. Both the isotropic and nematic phases are considered. The excess free energy is evaluated using two different Ansätze and the intermolecular interaction is incorporated using two different direct correlation functions (DCF’s). The first is a numerical DCF obtained from simulations of bulk soft ellipsoid fluids and the second is taken from the Parsons–Lee theory. In both the isotropic and nematic phases the numerical DCF gives density and order parameter profiles in reasonable agreement with simulation. The Parsons–Lee DCF also gives reasonable agreement in the isotropic phase but poor agreement in the nematic phase.