Condensed Matter Physics, 2016, vol. 19, No. 2, 23001
Hard spheres at a planar hard wall: Simulations and density functional theory
(Department of Mathematics, University of Leicester, Leicester, LE1 7RH, United Kingdom)
(Department of Chemistry, University of Kansas, Lawrence, KS 66045, USA)
(Institut fur Theoretische Physik, Universitat Tubingen, D-72076 Tubingen, Germany)
Hard spheres are a central and important model reference system for both homogeneous and inhomogeneous fluid systems. In this paper we present new high-precision molecular-dynamics
computer simulations for a hard sphere fluid at a planar hard wall. For this system we present benchmark data for the density profile ρ(z) at various bulk densities,
the wall surface free energy γ, the excess adsorption Γ, and the excess volume vex, which is closely related to Γ.
We compare all benchmark quantities with predictions from state-of-the-art classical density functional theory calculations within the framework of
fundamental measure theory. While we find overall good agreement between computer simulations and theory, significant deviations appear at sufficiently high bulk densities.
inhomogeneous fluids, solid-liquid interfaces, surface thermodynamics, classical density functional theory, molecular-dynamics simulation
05.20.Jj, 05.70.Np, 61.20.Gy, 61.20.Ja, 68.08.De, 68.35.Md