Thermodynamics of the hard-disk fluid at a planar hard wall: Generalized scaled-particle theory and Monte Carlo simulation.

Abstract

A generalized scaled-particle theory for the uniform hard-disk mixture is derived in the spirit of the White Bear II free energy of the hard-sphere fluid [H. Hansen-Goos and R. Roth, J. Phys. C: Condens. Matter 18, 8413 (2006)]. The theory provides a very simple result for the interfacial free energy γ of the hard-disk fluid at a planar hard wall (which in d = 2 is a line) in terms of the equation of state. To complement and assess the theory, we perform Monte Carlo simulations from which we obtain γ using Gibbs-Cahn integration. While we find excellent overall agreement between theory and simulation, it also becomes apparent that the set of scaled-particle variables available in d = 2 is too limited, prohibiting a quasi-exact result for γ. Furthermore, this is reflected in the mixture equation of state resulting from our theory, which, similar to a previous attempt by Santos et al. [Mol. Phys. 96, 1 (1999)], displays a small but systematic deviation from simulations.