Hard spheres at a planar hard wall: Simulations and density functional theory
dc.contributor.author | Davidchack, Ruslan L. | |
dc.contributor.author | Laird, Brian Bostian | |
dc.contributor.author | Roth, R. | |
dc.date.accessioned | 2017-11-29T23:23:57Z | |
dc.date.available | 2017-11-29T23:23:57Z | |
dc.date.issued | 2016 | |
dc.identifier.citation | Davidchack, 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.uri | http://hdl.handle.net/1808/25520 | |
dc.description.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 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.publisher | Institute for Condensed Matter Physics | en_US |
dc.rights | 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/. | en_US |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0 | en_US |
dc.subject | Inhomogeneous fluids | en_US |
dc.subject | Solid-liquid interfaces | en_US |
dc.subject | Surface thermodynamics | en_US |
dc.subject | Classical density functional theory | en_US |
dc.subject | Molecular-dynamics simulation | en_US |
dc.title | Hard spheres at a planar hard wall: Simulations and density functional theory | en_US |
dc.type | Article | en_US |
kusw.kuauthor | Laird, Brian Bostian | |
kusw.kudepartment | Chemistry | en_US |
dc.identifier.doi | 10.5488/CMP.19.23001 | en_US |
dc.identifier.orcid | https://orcid.org/0000-0001-9418-5322 | |
kusw.oaversion | Scholarly/refereed, publisher version | en_US |
kusw.oapolicy | This item meets KU Open Access policy criteria. | en_US |
dc.rights.accessrights | openAccess | en_US |
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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/.