Multisite Occupancy Adsorption: Comparative Study of New Different Analytical Approaches

Autores
Romá, Federico José; Ramirez Pastor, Antonio Jose; Riccardo, Jose Luis
Año de publicación
2003
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The adsorption of dimers on honeycomb, square, and triangular lattices is studied by combining theoretical modeling and Monte Carlo simulations in canonical and grand canonical ensembles. The adsorption thermodynamics is analyzed through the adsorption isotherm and the configurational entropy of the adsorbate. Three theoretical models to study dimers' adsorption on two-dimensional lattices have been proposed:  (i) the first, which we called occupation balance, is based on the expansion of the reciprocal of the fugacity; (ii) the second is an extension to 2-D of the exact partition function obtained in 1-D; and (iii) the third is a virial expansion. Results are compared with corresponding ones from the Flory's approximation and from the Monte Carlo simulations. Significant quantitative differences are shown and discussed. In all cases, the occupation balance appears as the more accurate model.
Fil: Romá, Federico José. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis; Argentina. Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Departamento de Física; Argentina
Fil: Ramirez Pastor, Antonio Jose. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis; Argentina. Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Departamento de Física; Argentina
Fil: Riccardo, Jose Luis. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis; Argentina. Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Departamento de Física; Argentina
Materia
HONEYCOMB
THEORETICAL MODELING
MONTE CARLO SIMULATIONS
DIMERS
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:11336/156638

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network_name_str CONICET Digital (CONICET)
spelling Multisite Occupancy Adsorption: Comparative Study of New Different Analytical ApproachesRomá, Federico JoséRamirez Pastor, Antonio JoseRiccardo, Jose LuisHONEYCOMBTHEORETICAL MODELINGMONTE CARLO SIMULATIONSDIMERShttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The adsorption of dimers on honeycomb, square, and triangular lattices is studied by combining theoretical modeling and Monte Carlo simulations in canonical and grand canonical ensembles. The adsorption thermodynamics is analyzed through the adsorption isotherm and the configurational entropy of the adsorbate. Three theoretical models to study dimers' adsorption on two-dimensional lattices have been proposed:  (i) the first, which we called occupation balance, is based on the expansion of the reciprocal of the fugacity; (ii) the second is an extension to 2-D of the exact partition function obtained in 1-D; and (iii) the third is a virial expansion. Results are compared with corresponding ones from the Flory's approximation and from the Monte Carlo simulations. Significant quantitative differences are shown and discussed. In all cases, the occupation balance appears as the more accurate model.Fil: Romá, Federico José. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis; Argentina. Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Departamento de Física; ArgentinaFil: Ramirez Pastor, Antonio Jose. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis; Argentina. Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Departamento de Física; ArgentinaFil: Riccardo, Jose Luis. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis; Argentina. Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Departamento de Física; ArgentinaAmerican Chemical Society2003-07info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/156638Romá, Federico José; Ramirez Pastor, Antonio Jose; Riccardo, Jose Luis; Multisite Occupancy Adsorption: Comparative Study of New Different Analytical Approaches; American Chemical Society; Langmuir; 19; 17; 7-2003; 6770-67770743-7463CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1021/la0209785info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/la0209785info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:02:55Zoai:ri.conicet.gov.ar:11336/156638instacron: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 15:02:55.942CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Multisite Occupancy Adsorption: Comparative Study of New Different Analytical Approaches
title Multisite Occupancy Adsorption: Comparative Study of New Different Analytical Approaches
spellingShingle Multisite Occupancy Adsorption: Comparative Study of New Different Analytical Approaches
Romá, Federico José
HONEYCOMB
THEORETICAL MODELING
MONTE CARLO SIMULATIONS
DIMERS
title_short Multisite Occupancy Adsorption: Comparative Study of New Different Analytical Approaches
title_full Multisite Occupancy Adsorption: Comparative Study of New Different Analytical Approaches
title_fullStr Multisite Occupancy Adsorption: Comparative Study of New Different Analytical Approaches
title_full_unstemmed Multisite Occupancy Adsorption: Comparative Study of New Different Analytical Approaches
title_sort Multisite Occupancy Adsorption: Comparative Study of New Different Analytical Approaches
dc.creator.none.fl_str_mv Romá, Federico José
Ramirez Pastor, Antonio Jose
Riccardo, Jose Luis
author Romá, Federico José
author_facet Romá, Federico José
Ramirez Pastor, Antonio Jose
Riccardo, Jose Luis
author_role author
author2 Ramirez Pastor, Antonio Jose
Riccardo, Jose Luis
author2_role author
author
dc.subject.none.fl_str_mv HONEYCOMB
THEORETICAL MODELING
MONTE CARLO SIMULATIONS
DIMERS
topic HONEYCOMB
THEORETICAL MODELING
MONTE CARLO SIMULATIONS
DIMERS
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The adsorption of dimers on honeycomb, square, and triangular lattices is studied by combining theoretical modeling and Monte Carlo simulations in canonical and grand canonical ensembles. The adsorption thermodynamics is analyzed through the adsorption isotherm and the configurational entropy of the adsorbate. Three theoretical models to study dimers' adsorption on two-dimensional lattices have been proposed:  (i) the first, which we called occupation balance, is based on the expansion of the reciprocal of the fugacity; (ii) the second is an extension to 2-D of the exact partition function obtained in 1-D; and (iii) the third is a virial expansion. Results are compared with corresponding ones from the Flory's approximation and from the Monte Carlo simulations. Significant quantitative differences are shown and discussed. In all cases, the occupation balance appears as the more accurate model.
Fil: Romá, Federico José. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis; Argentina. Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Departamento de Física; Argentina
Fil: Ramirez Pastor, Antonio Jose. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis; Argentina. Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Departamento de Física; Argentina
Fil: Riccardo, Jose Luis. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis; Argentina. Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Departamento de Física; Argentina
description The adsorption of dimers on honeycomb, square, and triangular lattices is studied by combining theoretical modeling and Monte Carlo simulations in canonical and grand canonical ensembles. The adsorption thermodynamics is analyzed through the adsorption isotherm and the configurational entropy of the adsorbate. Three theoretical models to study dimers' adsorption on two-dimensional lattices have been proposed:  (i) the first, which we called occupation balance, is based on the expansion of the reciprocal of the fugacity; (ii) the second is an extension to 2-D of the exact partition function obtained in 1-D; and (iii) the third is a virial expansion. Results are compared with corresponding ones from the Flory's approximation and from the Monte Carlo simulations. Significant quantitative differences are shown and discussed. In all cases, the occupation balance appears as the more accurate model.
publishDate 2003
dc.date.none.fl_str_mv 2003-07
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/11336/156638
Romá, Federico José; Ramirez Pastor, Antonio Jose; Riccardo, Jose Luis; Multisite Occupancy Adsorption: Comparative Study of New Different Analytical Approaches; American Chemical Society; Langmuir; 19; 17; 7-2003; 6770-6777
0743-7463
CONICET Digital
CONICET
url http://hdl.handle.net/11336/156638
identifier_str_mv Romá, Federico José; Ramirez Pastor, Antonio Jose; Riccardo, Jose Luis; Multisite Occupancy Adsorption: Comparative Study of New Different Analytical Approaches; American Chemical Society; Langmuir; 19; 17; 7-2003; 6770-6777
0743-7463
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1021/la0209785
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/la0209785
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
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
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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