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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/156638
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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 |
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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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1846083171196600320 |
score |
13.22299 |