Mean properties and free energy of a few hard spheres confined in a spherical cavit

Autores
Urrutia, Ignacio; Pastorino, Claudio
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We use analytical calculations and event-driven molecular dynamics simulations to study a small number of hard sphere particles in a spherical cavity. The cavity is also taken as the thermal bath so that the system thermalizes by collisions with the wall. In that way, these systems of two, three, and four particles, are considered in the canonical ensemble. We characterize various mean and thermal properties for a wide range of number densities. We study the density profiles, the components of the local pressure tensor, the interface tension, and the adsorption at the wall. This spans from the ideal gas limit at low densities to the high-packing limit in which there are significant regions of the cavity for which the particles have no access, due the conjunction of excluded volume and confinement. The contact density and the pressure on the wall are obtained by simulations and compared to exact analytical results. We also obtain the excess free energy for N = 4, by using a simulated-assisted approach in which we combine simulation results with the knowledge of the exact partition function for two and three particles in a spherical cavity.
Fil: Urrutia, Ignacio. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Pastorino, Claudio. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Materia
Confined Fluids
Few-Bodies Thermodynamics
Inhomogeneous Fluids
Surface tension
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/35951
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Mean properties and free energy of a few hard spheres confined in a spherical cavitUrrutia, IgnacioPastorino, ClaudioConfined FluidsFew-Bodies ThermodynamicsInhomogeneous FluidsSurface tensionhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We use analytical calculations and event-driven molecular dynamics simulations to study a small number of hard sphere particles in a spherical cavity. The cavity is also taken as the thermal bath so that the system thermalizes by collisions with the wall. In that way, these systems of two, three, and four particles, are considered in the canonical ensemble. We characterize various mean and thermal properties for a wide range of number densities. We study the density profiles, the components of the local pressure tensor, the interface tension, and the adsorption at the wall. This spans from the ideal gas limit at low densities to the high-packing limit in which there are significant regions of the cavity for which the particles have no access, due the conjunction of excluded volume and confinement. The contact density and the pressure on the wall are obtained by simulations and compared to exact analytical results. We also obtain the excess free energy for N = 4, by using a simulated-assisted approach in which we combine simulation results with the knowledge of the exact partition function for two and three particles in a spherical cavity.Fil: Urrutia, Ignacio. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Pastorino, Claudio. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaAmerican Institute of Physics2014-09info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/35951Urrutia, Ignacio; Pastorino, Claudio; Mean properties and free energy of a few hard spheres confined in a spherical cavit; American Institute of Physics; Journal of Chemical Physics; 141; 12; 9-2014; 124905-1249150021-9606CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://scitation.aip.org/content/aip/journal/jcp/141/12/10.1063/1.4896221info:eu-repo/semantics/altIdentifier/doi/10.1063/1.4896221info:eu-repo/semantics/altIdentifier/url/https://arxiv.org/abs/1407.4819info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:56:49Zoai:ri.conicet.gov.ar:11336/35951instacron: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:34982025-10-15 14:56:49.61CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Mean properties and free energy of a few hard spheres confined in a spherical cavit
title Mean properties and free energy of a few hard spheres confined in a spherical cavit
spellingShingle Mean properties and free energy of a few hard spheres confined in a spherical cavit
Urrutia, Ignacio
Confined Fluids
Few-Bodies Thermodynamics
Inhomogeneous Fluids
Surface tension
title_short Mean properties and free energy of a few hard spheres confined in a spherical cavit
title_full Mean properties and free energy of a few hard spheres confined in a spherical cavit
title_fullStr Mean properties and free energy of a few hard spheres confined in a spherical cavit
title_full_unstemmed Mean properties and free energy of a few hard spheres confined in a spherical cavit
title_sort Mean properties and free energy of a few hard spheres confined in a spherical cavit
dc.creator.none.fl_str_mv Urrutia, Ignacio
Pastorino, Claudio
author Urrutia, Ignacio
author_facet Urrutia, Ignacio
Pastorino, Claudio
author_role author
author2 Pastorino, Claudio
author2_role author
dc.subject.none.fl_str_mv Confined Fluids
Few-Bodies Thermodynamics
Inhomogeneous Fluids
Surface tension
topic Confined Fluids
Few-Bodies Thermodynamics
Inhomogeneous Fluids
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 use analytical calculations and event-driven molecular dynamics simulations to study a small number of hard sphere particles in a spherical cavity. The cavity is also taken as the thermal bath so that the system thermalizes by collisions with the wall. In that way, these systems of two, three, and four particles, are considered in the canonical ensemble. We characterize various mean and thermal properties for a wide range of number densities. We study the density profiles, the components of the local pressure tensor, the interface tension, and the adsorption at the wall. This spans from the ideal gas limit at low densities to the high-packing limit in which there are significant regions of the cavity for which the particles have no access, due the conjunction of excluded volume and confinement. The contact density and the pressure on the wall are obtained by simulations and compared to exact analytical results. We also obtain the excess free energy for N = 4, by using a simulated-assisted approach in which we combine simulation results with the knowledge of the exact partition function for two and three particles in a spherical cavity.
Fil: Urrutia, Ignacio. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Pastorino, Claudio. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
description We use analytical calculations and event-driven molecular dynamics simulations to study a small number of hard sphere particles in a spherical cavity. The cavity is also taken as the thermal bath so that the system thermalizes by collisions with the wall. In that way, these systems of two, three, and four particles, are considered in the canonical ensemble. We characterize various mean and thermal properties for a wide range of number densities. We study the density profiles, the components of the local pressure tensor, the interface tension, and the adsorption at the wall. This spans from the ideal gas limit at low densities to the high-packing limit in which there are significant regions of the cavity for which the particles have no access, due the conjunction of excluded volume and confinement. The contact density and the pressure on the wall are obtained by simulations and compared to exact analytical results. We also obtain the excess free energy for N = 4, by using a simulated-assisted approach in which we combine simulation results with the knowledge of the exact partition function for two and three particles in a spherical cavity.
publishDate 2014
dc.date.none.fl_str_mv 2014-09
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/11336/35951
Urrutia, Ignacio; Pastorino, Claudio; Mean properties and free energy of a few hard spheres confined in a spherical cavit; American Institute of Physics; Journal of Chemical Physics; 141; 12; 9-2014; 124905-124915
0021-9606
CONICET Digital
CONICET
url http://hdl.handle.net/11336/35951
identifier_str_mv Urrutia, Ignacio; Pastorino, Claudio; Mean properties and free energy of a few hard spheres confined in a spherical cavit; American Institute of Physics; Journal of Chemical Physics; 141; 12; 9-2014; 124905-124915
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/http://scitation.aip.org/content/aip/journal/jcp/141/12/10.1063/1.4896221
info:eu-repo/semantics/altIdentifier/doi/10.1063/1.4896221
info:eu-repo/semantics/altIdentifier/url/https://arxiv.org/abs/1407.4819
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by/2.5/ar/
dc.format.none.fl_str_mv 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
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score 13.22299

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