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Title: Hard Spheres at a Planar Hard Wall: Simulations and DFT
Authors: Davidchack, Ruslan L.
Laird, Brian B.
Roth, Roland
First Published: 2015
Publisher: Institute for Condensed Matter Physics
Citation: Condensed Matter Physics (Submitted)
Abstract: 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.
ISSN: 1607-324X
Version: Post-print
Type: Journal Article
Rights: Copyright © The Authors, 2015.This post-print has been accepted for publication in the journal Condensed Matter Physics and is archived with the permission of the publisher.
Description: Supplementary data for this work can be found at
Appears in Collections:Published Articles, Dept. of Mathematics

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