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Hard Spheres at a Planar Hard Wall: Simulations and DFT

journal contribution
posted on 2015-11-16, 10:35 authored by Ruslan L. Davidchack, Brian B. Laird, Roland Roth
Hard spheres are a central and important model reference system for both homogeneous and inhomogeneous fluid systems. In this paper we present new high-precision molecular dynamics computer simulations for a hard sphere fluid at a planar hard wall. For this system we present benchmark data for the density profile ρ(z ) at various bulk densities, the wall surface free energy γ, the excess adsorption Γ, and the excess volume [superscript v]ex , which is closely related to Γ. We compare all benchmark quantities with predictions from state-of-the-art classical density functional theory calculations within the framework of fundamental measure theory. While we find overall good agreement between computer simulations and theory, significant deviations appear at sufficiently high bulk densities.

History

Citation

Condensed Matter Physics (Submitted)

Author affiliation

/Organisation/COLLEGE OF SCIENCE AND ENGINEERING/Department of Mathematics

Version

  • AM (Accepted Manuscript)

Published in

Condensed Matter Physics (Submitted)

Publisher

Institute for Condensed Matter Physics

issn

1607-324X

Copyright date

2015

Available date

2015-11-16

Publisher version

http://www.icmp.lviv.ua/journal/

Notes

Supplementary data for this work can be found at http://hdl.handle.net/2381/33537

Language

en

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