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dc.contributor.authorDavidchack, Ruslan L.
dc.contributor.authorLaird, Brian Bostian
dc.contributor.authorRoth, R.
dc.date.accessioned2017-11-29T23:23:57Z
dc.date.available2017-11-29T23:23:57Z
dc.date.issued2016
dc.identifier.citationDavidchack, R. L., Laird, B. B., & Roth, R. (2016). Hard spheres at a planar hard wall: Simulations and density functional theory. arXiv preprint arXiv:1603.06906.en_US
dc.identifier.urihttp://hdl.handle.net/1808/25520
dc.description.abstractHard 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 vex, 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.en_US
dc.publisherInstitute for Condensed Matter Physicsen_US
dc.rightsAll papers in Condensed Matter Physics journal are published under the terms of the Creative Commons Attribution 4.0 International License (CC-BY) with the authors retaining a copyright to their articles. This license permits anyone to copy, distribute, transmit, and adapt an article’s content, without obtaining permission from the author(s) or CMP journal, provided a proper attribution is given to the author(s) and to the source of the material. Please check full license terms and requirements at https://creativecommons.org/licenses/by/4.0/.en_US
dc.rights.urihttps://creativecommons.org/licenses/by/4.0en_US
dc.subjectInhomogeneous fluidsen_US
dc.subjectSolid-liquid interfacesen_US
dc.subjectSurface thermodynamicsen_US
dc.subjectClassical density functional theoryen_US
dc.subjectMolecular-dynamics simulationen_US
dc.titleHard spheres at a planar hard wall: Simulations and density functional theoryen_US
dc.typeArticleen_US
kusw.kuauthorLaird, Brian Bostian
kusw.kudepartmentChemistryen_US
dc.identifier.doi10.5488/CMP.19.23001en_US
dc.identifier.orcidhttps://orcid.org/0000-0001-9418-5322
kusw.oaversionScholarly/refereed, publisher versionen_US
kusw.oapolicyThis item meets KU Open Access policy criteria.en_US
dc.rights.accessrightsopenAccessen_US


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All papers in Condensed Matter Physics journal are published under the terms of the Creative Commons Attribution 4.0 International License (CC-BY) with the authors retaining a copyright to their articles. This license permits anyone to copy, distribute, transmit, and adapt an article’s content, without obtaining permission from the author(s) or CMP journal, provided a proper attribution is given to the author(s) and to the source of the material. Please check full license terms and requirements at https://creativecommons.org/licenses/by/4.0/.
Except where otherwise noted, this item's license is described as: All papers in Condensed Matter Physics journal are published under the terms of the Creative Commons Attribution 4.0 International License (CC-BY) with the authors retaining a copyright to their articles. This license permits anyone to copy, distribute, transmit, and adapt an article’s content, without obtaining permission from the author(s) or CMP journal, provided a proper attribution is given to the author(s) and to the source of the material. Please check full license terms and requirements at https://creativecommons.org/licenses/by/4.0/.