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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/35951
Ver los metadatos del registro completo
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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 Técnicas2025-09-29T10:00:51Zoai: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:34982025-09-29 10:00:52.206CONICET 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 |
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CONICET Digital (CONICET) |
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CONICET Digital (CONICET) |
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Consejo Nacional de Investigaciones Científicas y Técnicas |
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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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13.070432 |