Interfacial free energy of hard-sphere fluids and solids near a hard wall
1Institut für Theoretische Physik II, Heinrich-Heine-Universität Düsseldorf, Universitätsstrasse 1, D-40225 Düsseldorf, Germany.
Abstract:
A hard-sphere system near a planar structureless hard wall is considered in thermodynamic equilibrium. The associated interfacial free energies are calculated both for a bulk fluid and a bulk face-centered-cubic crystal along (111), (110), and (100) orientation. Combining Monte Carlo simulations and thermodynamic integration, we obtain the wall-fluid and the wall-solid interfacial free energy over the whole range of possible bulk densities. The "exact" computer simulation data are compared to theoretical approximations. For moderate bulk densities, the wall-fluid interfacial free energies compare reasonably well with scaled-particle theory and density functional results. For the wall-crystal interface, we propose a simple analytical cell theory which yields good agreement with our simulation data over the whole range of bulk crystal densities.
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