Parameterising the surface free energy and excess adsorption of a hard-sphere fluid at a planar hard wall

  title={Parameterising the surface free energy and excess adsorption of a hard-sphere fluid at a planar hard wall},
  author={Ruslan L. Davidchack and Brian B. Laird and Roland Roth},
  journal={Molecular Physics},
  pages={1091 - 1096}
The inhomogeneous structure of a fluid at a wall can be characterised in several ways. Within a thermodynamic description, the surface free energy γ and the excess adsorption Γ are of central importance. For theoretical studies, closed expression of γ and Γ can be very valuable; however, even for a well-studied model system such as a hard-sphere fluid at a planar hard wall, the accuracy of existing expressions for γ and Γ, compared to precise computer simulation data, can still be improved… 
4 Citations
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A new benchmark of accuracy is achieved for the calculation of surface thermodynamics properties such as surface adsorption Γ and the surface free energy (or surface tension), γ by combining the inhomogeneous virial series with simulation results.
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ABSTRACT The morphometric approach is a powerful ansatz for decomposing the chemical potential for a complex solute into purely geometrical terms. This method has proven accuracy in hard spheres,
Classical density functional theory meets Monte-Carlo simulations
ABSTRACT Typically the quality of an approximate density functional is evaluated by a direct comparison of its predictions in a given test case to exact data obtained by computer simulations. An
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This work presents the morphometric approach in a new context as a generalization of scaled-particle theory, and derives several morphometric theories for hard spheres of fundamental and practical interest.


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    Physical review. E, Statistical, nonlinear, and soft matter physics
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