Abstract
We study the hard-sphere fluid in contact with a planar hard wall. By combining the inhomogeneous virial series with simulation results, we achieve a new benchmark of accuracy for the calculation of surface thermodynamics properties such as surface adsorption Γ and the surface free energy (or surface tension), γ. We briefly introduce the problem of choosing a position for the dividing surface and avoid it by proposing the use of alternative functions to Γ and γ that are independent of the adopted frame of reference. Finally, we present analytic expressions for the dependence of system surface thermodynamic properties on packing fraction, ensuring the high accuracy of the parameterized functions for any frame of reference. The proposed parametric expressions for both, Γ and γ, fit the accurate simulation results within the statistical error.
Highlights
The hard sphere (HS) model is one of the simplest models for interparticle interactions
014704-8 Paganini et al Molecular-Dynamics (MD) simulation results for the surface thermodynamic properties of the system
Simulation results are important in order to obtain accurate numerical results for the surface thermodynamics along the entire range of densities of the HS fluid
Summary
The hard sphere (HS) model is one of the simplest models for interparticle interactions. We present new accurate calculations for the surface free energy and adsorption of the HS fluid at a planar hard wall. We accomplish this using a two-fold approach that combines the accurate evaluation of cluster integrals and virial coefficients combined with the results from new high resolution MD simulations. These techniques are complementary, allowing us to propose analytic expressions that accurately describe the dependence of γ and Γ on density.
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