Properties of the hard-sphere fluid at a planar wall using virial series and molecular-dynamics simulation

Autores
Paganini, Iván Eduardo; Davidchack, Ruslan L.; Laird, Brian B.; Urrutia, Ignacio
Año de publicación
2018
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We study the hard-sphere fluid in contact with a planar hard wall. By combining the inhomogeneous virial series with simulation results, we achieve a new benchmark of accuracy for the calculation of surface thermodynamics properties such as surface adsorption Γ and the surface free energy (or surface tension), γ. We briefly introduce the problem of choosing a position for the dividing surface and avoid it by proposing the use of alternative functions to Γ and γ that are independent of the adopted frame of reference. Finally, we present analytic expressions for the dependence of system surface thermodynamic properties on packing fraction, ensuring the high accuracy of the parameterized functions for any frame of reference. The proposed parametric expressions for both, Γ and γ, fit the accurate simulation results within the statistical error.
Fil: Paganini, Iván Eduardo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina
Fil: Davidchack, Ruslan L.. University of Leicester; Reino Unido
Fil: Laird, Brian B.. University of Kansas; Estados Unidos
Fil: Urrutia, Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina
Materia
Hard Spheres
Planar Hard Wall
Inhomogenous Virial Series
Surface Tension
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/92369
Acceder
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network_acronym_str CONICETDig
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network_name_str CONICET Digital (CONICET)
spelling Properties of the hard-sphere fluid at a planar wall using virial series and molecular-dynamics simulationPaganini, Iván EduardoDavidchack, Ruslan L.Laird, Brian B.Urrutia, IgnacioHard SpheresPlanar Hard WallInhomogenous Virial SeriesSurface Tensionhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We study the hard-sphere fluid in contact with a planar hard wall. By combining the inhomogeneous virial series with simulation results, we achieve a new benchmark of accuracy for the calculation of surface thermodynamics properties such as surface adsorption Γ and the surface free energy (or surface tension), γ. We briefly introduce the problem of choosing a position for the dividing surface and avoid it by proposing the use of alternative functions to Γ and γ that are independent of the adopted frame of reference. Finally, we present analytic expressions for the dependence of system surface thermodynamic properties on packing fraction, ensuring the high accuracy of the parameterized functions for any frame of reference. The proposed parametric expressions for both, Γ and γ, fit the accurate simulation results within the statistical error.Fil: Paganini, Iván Eduardo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; ArgentinaFil: Davidchack, Ruslan L.. University of Leicester; Reino UnidoFil: Laird, Brian B.. University of Kansas; Estados UnidosFil: Urrutia, Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; ArgentinaAmerican Institute of Physics2018-07info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/92369Paganini, Iván Eduardo; Davidchack, Ruslan L.; Laird, Brian B.; Urrutia, Ignacio; Properties of the hard-sphere fluid at a planar wall using virial series and molecular-dynamics simulation; American Institute of Physics; Journal of Chemical Physics; 149; 1; 7-2018; 14704-147120021-9606CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/10.1063/1.5025332info:eu-repo/semantics/altIdentifier/doi/10.1063/1.5025332info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:45:05Zoai:ri.conicet.gov.ar:11336/92369instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-03 09:45:06.026CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Properties of the hard-sphere fluid at a planar wall using virial series and molecular-dynamics simulation
title Properties of the hard-sphere fluid at a planar wall using virial series and molecular-dynamics simulation
spellingShingle Properties of the hard-sphere fluid at a planar wall using virial series and molecular-dynamics simulation
Paganini, Iván Eduardo
Hard Spheres
Planar Hard Wall
Inhomogenous Virial Series
Surface Tension
title_short Properties of the hard-sphere fluid at a planar wall using virial series and molecular-dynamics simulation
title_full Properties of the hard-sphere fluid at a planar wall using virial series and molecular-dynamics simulation
title_fullStr Properties of the hard-sphere fluid at a planar wall using virial series and molecular-dynamics simulation
title_full_unstemmed Properties of the hard-sphere fluid at a planar wall using virial series and molecular-dynamics simulation
title_sort Properties of the hard-sphere fluid at a planar wall using virial series and molecular-dynamics simulation
dc.creator.none.fl_str_mv Paganini, Iván Eduardo
Davidchack, Ruslan L.
Laird, Brian B.
Urrutia, Ignacio
author Paganini, Iván Eduardo
author_facet Paganini, Iván Eduardo
Davidchack, Ruslan L.
Laird, Brian B.
Urrutia, Ignacio
author_role author
author2 Davidchack, Ruslan L.
Laird, Brian B.
Urrutia, Ignacio
author2_role author
author
author
dc.subject.none.fl_str_mv Hard Spheres
Planar Hard Wall
Inhomogenous Virial Series
Surface Tension
topic Hard Spheres
Planar Hard Wall
Inhomogenous Virial Series
Surface Tension
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We study the hard-sphere fluid in contact with a planar hard wall. By combining the inhomogeneous virial series with simulation results, we achieve a new benchmark of accuracy for the calculation of surface thermodynamics properties such as surface adsorption Γ and the surface free energy (or surface tension), γ. We briefly introduce the problem of choosing a position for the dividing surface and avoid it by proposing the use of alternative functions to Γ and γ that are independent of the adopted frame of reference. Finally, we present analytic expressions for the dependence of system surface thermodynamic properties on packing fraction, ensuring the high accuracy of the parameterized functions for any frame of reference. The proposed parametric expressions for both, Γ and γ, fit the accurate simulation results within the statistical error.
Fil: Paganini, Iván Eduardo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina
Fil: Davidchack, Ruslan L.. University of Leicester; Reino Unido
Fil: Laird, Brian B.. University of Kansas; Estados Unidos
Fil: Urrutia, Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina
description We study the hard-sphere fluid in contact with a planar hard wall. By combining the inhomogeneous virial series with simulation results, we achieve a new benchmark of accuracy for the calculation of surface thermodynamics properties such as surface adsorption Γ and the surface free energy (or surface tension), γ. We briefly introduce the problem of choosing a position for the dividing surface and avoid it by proposing the use of alternative functions to Γ and γ that are independent of the adopted frame of reference. Finally, we present analytic expressions for the dependence of system surface thermodynamic properties on packing fraction, ensuring the high accuracy of the parameterized functions for any frame of reference. The proposed parametric expressions for both, Γ and γ, fit the accurate simulation results within the statistical error.
publishDate 2018
dc.date.none.fl_str_mv 2018-07
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/92369
Paganini, Iván Eduardo; Davidchack, Ruslan L.; Laird, Brian B.; Urrutia, Ignacio; Properties of the hard-sphere fluid at a planar wall using virial series and molecular-dynamics simulation; American Institute of Physics; Journal of Chemical Physics; 149; 1; 7-2018; 14704-14712
0021-9606
CONICET Digital
CONICET
url http://hdl.handle.net/11336/92369
identifier_str_mv Paganini, Iván Eduardo; Davidchack, Ruslan L.; Laird, Brian B.; Urrutia, Ignacio; Properties of the hard-sphere fluid at a planar wall using virial series and molecular-dynamics simulation; American Institute of Physics; Journal of Chemical Physics; 149; 1; 7-2018; 14704-14712
0021-9606
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/10.1063/1.5025332
info:eu-repo/semantics/altIdentifier/doi/10.1063/1.5025332
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
_version_ 1842268709691850752
score 13.13397

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