Hard spheres at a planar hard wall: Simulations and density functional theory
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 d...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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Institute for Condensed Matter Physics
2016-03-01
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| Series: | Condensed Matter Physics |
| Subjects: | |
| Online Access: | http://dx.doi.org/10.5488/CMP.19.23001 |
| _version_ | 1828922411911741440 |
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| author | R.L. Davidchack B.B. Laird R. Roth |
| author_facet | R.L. Davidchack B.B. Laird R. Roth |
| author_sort | R.L. Davidchack |
| collection | DOAJ |
| description | 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 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. |
| first_indexed | 2024-12-13T22:20:11Z |
| format | Article |
| id | doaj.art-461deb0b40414ec2a1cfdee3dfaf84b5 |
| institution | Directory Open Access Journal |
| issn | 1607-324X |
| language | English |
| last_indexed | 2024-12-13T22:20:11Z |
| publishDate | 2016-03-01 |
| publisher | Institute for Condensed Matter Physics |
| record_format | Article |
| series | Condensed Matter Physics |
| spelling | doaj.art-461deb0b40414ec2a1cfdee3dfaf84b52022-12-21T23:29:23ZengInstitute for Condensed Matter PhysicsCondensed Matter Physics1607-324X2016-03-011922300110.5488/CMP.19.23001Hard spheres at a planar hard wall: Simulations and density functional theory R.L. DavidchackB.B. Laird R. 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 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.http://dx.doi.org/10.5488/CMP.19.23001inhomogeneous fluidssolid-liquid interfacessurface thermodynamicsclassical density functional theorymolecular-dynamics simulation |
| spellingShingle | R.L. Davidchack B.B. Laird R. Roth Hard spheres at a planar hard wall: Simulations and density functional theory Condensed Matter Physics inhomogeneous fluids solid-liquid interfaces surface thermodynamics classical density functional theory molecular-dynamics simulation |
| title | Hard spheres at a planar hard wall: Simulations and density functional theory |
| title_full | Hard spheres at a planar hard wall: Simulations and density functional theory |
| title_fullStr | Hard spheres at a planar hard wall: Simulations and density functional theory |
| title_full_unstemmed | Hard spheres at a planar hard wall: Simulations and density functional theory |
| title_short | Hard spheres at a planar hard wall: Simulations and density functional theory |
| title_sort | hard spheres at a planar hard wall simulations and density functional theory |
| topic | inhomogeneous fluids solid-liquid interfaces surface thermodynamics classical density functional theory molecular-dynamics simulation |
| url | http://dx.doi.org/10.5488/CMP.19.23001 |
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