English

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

Statistical Mechanics 2014-10-03 v1 Materials Science Computational Physics

Abstract

he inhomogeneous structure of a fluid at a wall can be characterized in several ways. Within a thermodynamic description the surface free energy γ\gamma and the excess adsorption Γ\Gamma are of central importance. For theoretical studies closed expression of γ\gamma and Γ\Gamma 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\gamma and Γ\Gamma, compared to precise computer simulation data, can still be improved. Here, we compare several known expressions for γ\gamma and Γ\Gamma to the most precise computer simulation data. While good agreement is generally found at low to intermediate fluid densities, the existing parameterizations show significant deviation at high density. In this work, we propose new parameterizations for γ\gamma and Γ\Gamma that agree with the simulation data within statistical error over the entire fluid density range.

Keywords

Cite

@article{arxiv.1410.0387,
  title  = {Parameterizing 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= {arXiv preprint arXiv:1410.0387},
  year   = {2014}
}