Adsorption of binary mixtures on two-dimensional surfaces: theory and Monte Carlo simulations

Autores
Sanchez Varretti, Fabricio Orlando; García, Guillermo Daniel; Pasinetti, Pedro Marcelo; Ramirez Pastor, Antonio Jose
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The adsorption of binary mixtures on square lattices is studied by combining theoretical modeling and Monte Carlo (MC) simulations in grand canonical ensemble. The adsorption thermodynamics is analyzed through the total and partial isotherms. Two theoretical models have been used in the present study: (i) the first, which we called cluster approximation (CA), is based on exact calculations of configurations on finite cells. An efficient algorithm allows us to calculate the detailed structure of the configuration space for m=l×lm=l×l cells; and (ii) the second is a generalization of the classical quasi-chemical approximation (QCA) in which the adsorbate is a binary mixture of species aa and bb. Adsorbate–adsorbate lateral interactions are incorporated in the context of the two mentioned approximations. Results from CA and QCA are compared with MC simulations. Close agreement between simulated and theoretical data supports the validity of the theoretical models to describe the adsorption of mixed gases on two-dimensional surfaces.
Fil: Sanchez Varretti, Fabricio Orlando. Universidad Tecnologica Nacional. Facultad Regional San Rafael; Argentina
Fil: García, Guillermo Daniel. Universidad Tecnologica Nacional. Facultad Regional San Rafael; Argentina
Fil: Pasinetti, Pedro Marcelo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina
Fil: Ramirez Pastor, Antonio Jose. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina
Materia
Adsorption
Binary Mixtures
Monte Carlo Simulations
Quasi-Chemical Approximation
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:11336/5684
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Adsorption of binary mixtures on two-dimensional surfaces: theory and Monte Carlo simulationsSanchez Varretti, Fabricio OrlandoGarcía, Guillermo DanielPasinetti, Pedro MarceloRamirez Pastor, Antonio JoseAdsorptionBinary MixturesMonte Carlo SimulationsQuasi-Chemical Approximationhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The adsorption of binary mixtures on square lattices is studied by combining theoretical modeling and Monte Carlo (MC) simulations in grand canonical ensemble. The adsorption thermodynamics is analyzed through the total and partial isotherms. Two theoretical models have been used in the present study: (i) the first, which we called cluster approximation (CA), is based on exact calculations of configurations on finite cells. An efficient algorithm allows us to calculate the detailed structure of the configuration space for m=l×lm=l×l cells; and (ii) the second is a generalization of the classical quasi-chemical approximation (QCA) in which the adsorbate is a binary mixture of species aa and bb. Adsorbate–adsorbate lateral interactions are incorporated in the context of the two mentioned approximations. Results from CA and QCA are compared with MC simulations. Close agreement between simulated and theoretical data supports the validity of the theoretical models to describe the adsorption of mixed gases on two-dimensional surfaces.Fil: Sanchez Varretti, Fabricio Orlando. Universidad Tecnologica Nacional. Facultad Regional San Rafael; ArgentinaFil: García, Guillermo Daniel. Universidad Tecnologica Nacional. Facultad Regional San Rafael; ArgentinaFil: Pasinetti, Pedro Marcelo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; ArgentinaFil: Ramirez Pastor, Antonio Jose. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; ArgentinaSpringer2014-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/5684Sanchez Varretti, Fabricio Orlando; García, Guillermo Daniel; Pasinetti, Pedro Marcelo; Ramirez Pastor, Antonio Jose; Adsorption of binary mixtures on two-dimensional surfaces: theory and Monte Carlo simulations; Springer; Adsorption; 20; 7; 6-2014; 855-8620929-5607enginfo:eu-repo/semantics/altIdentifier/url/http://link.springer.com/article/10.1007/s10450-014-9627-7info:eu-repo/semantics/altIdentifier/doi/info:eu-repo/semantics/altIdentifier/doi/10.1007/s10450-014-9627-7info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:49:44Zoai:ri.conicet.gov.ar:11336/5684instacron: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 14:49:44.277CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Adsorption of binary mixtures on two-dimensional surfaces: theory and Monte Carlo simulations
title Adsorption of binary mixtures on two-dimensional surfaces: theory and Monte Carlo simulations
spellingShingle Adsorption of binary mixtures on two-dimensional surfaces: theory and Monte Carlo simulations
Sanchez Varretti, Fabricio Orlando
Adsorption
Binary Mixtures
Monte Carlo Simulations
Quasi-Chemical Approximation
title_short Adsorption of binary mixtures on two-dimensional surfaces: theory and Monte Carlo simulations
title_full Adsorption of binary mixtures on two-dimensional surfaces: theory and Monte Carlo simulations
title_fullStr Adsorption of binary mixtures on two-dimensional surfaces: theory and Monte Carlo simulations
title_full_unstemmed Adsorption of binary mixtures on two-dimensional surfaces: theory and Monte Carlo simulations
title_sort Adsorption of binary mixtures on two-dimensional surfaces: theory and Monte Carlo simulations
dc.creator.none.fl_str_mv Sanchez Varretti, Fabricio Orlando
García, Guillermo Daniel
Pasinetti, Pedro Marcelo
Ramirez Pastor, Antonio Jose
author Sanchez Varretti, Fabricio Orlando
author_facet Sanchez Varretti, Fabricio Orlando
García, Guillermo Daniel
Pasinetti, Pedro Marcelo
Ramirez Pastor, Antonio Jose
author_role author
author2 García, Guillermo Daniel
Pasinetti, Pedro Marcelo
Ramirez Pastor, Antonio Jose
author2_role author
author
author
dc.subject.none.fl_str_mv Adsorption
Binary Mixtures
Monte Carlo Simulations
Quasi-Chemical Approximation
topic Adsorption
Binary Mixtures
Monte Carlo Simulations
Quasi-Chemical Approximation
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The adsorption of binary mixtures on square lattices is studied by combining theoretical modeling and Monte Carlo (MC) simulations in grand canonical ensemble. The adsorption thermodynamics is analyzed through the total and partial isotherms. Two theoretical models have been used in the present study: (i) the first, which we called cluster approximation (CA), is based on exact calculations of configurations on finite cells. An efficient algorithm allows us to calculate the detailed structure of the configuration space for m=l×lm=l×l cells; and (ii) the second is a generalization of the classical quasi-chemical approximation (QCA) in which the adsorbate is a binary mixture of species aa and bb. Adsorbate–adsorbate lateral interactions are incorporated in the context of the two mentioned approximations. Results from CA and QCA are compared with MC simulations. Close agreement between simulated and theoretical data supports the validity of the theoretical models to describe the adsorption of mixed gases on two-dimensional surfaces.
Fil: Sanchez Varretti, Fabricio Orlando. Universidad Tecnologica Nacional. Facultad Regional San Rafael; Argentina
Fil: García, Guillermo Daniel. Universidad Tecnologica Nacional. Facultad Regional San Rafael; Argentina
Fil: Pasinetti, Pedro Marcelo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina
Fil: Ramirez Pastor, Antonio Jose. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina
description The adsorption of binary mixtures on square lattices is studied by combining theoretical modeling and Monte Carlo (MC) simulations in grand canonical ensemble. The adsorption thermodynamics is analyzed through the total and partial isotherms. Two theoretical models have been used in the present study: (i) the first, which we called cluster approximation (CA), is based on exact calculations of configurations on finite cells. An efficient algorithm allows us to calculate the detailed structure of the configuration space for m=l×lm=l×l cells; and (ii) the second is a generalization of the classical quasi-chemical approximation (QCA) in which the adsorbate is a binary mixture of species aa and bb. Adsorbate–adsorbate lateral interactions are incorporated in the context of the two mentioned approximations. Results from CA and QCA are compared with MC simulations. Close agreement between simulated and theoretical data supports the validity of the theoretical models to describe the adsorption of mixed gases on two-dimensional surfaces.
publishDate 2014
dc.date.none.fl_str_mv 2014-06
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/11336/5684
Sanchez Varretti, Fabricio Orlando; García, Guillermo Daniel; Pasinetti, Pedro Marcelo; Ramirez Pastor, Antonio Jose; Adsorption of binary mixtures on two-dimensional surfaces: theory and Monte Carlo simulations; Springer; Adsorption; 20; 7; 6-2014; 855-862
0929-5607
url http://hdl.handle.net/11336/5684
identifier_str_mv Sanchez Varretti, Fabricio Orlando; García, Guillermo Daniel; Pasinetti, Pedro Marcelo; Ramirez Pastor, Antonio Jose; Adsorption of binary mixtures on two-dimensional surfaces: theory and Monte Carlo simulations; Springer; Adsorption; 20; 7; 6-2014; 855-862
0929-5607
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://link.springer.com/article/10.1007/s10450-014-9627-7
info:eu-repo/semantics/altIdentifier/doi/
info:eu-repo/semantics/altIdentifier/doi/10.1007/s10450-014-9627-7
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
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dc.publisher.none.fl_str_mv Springer
publisher.none.fl_str_mv Springer
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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