Adsorption of polyatomics: Theoretical approaches in model systems and applications

Autores
Riccardo, Jose Luis; Romá, Federico José; Ramirez Pastor, Antonio Jose
Año de publicación
2006
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The adsorption of polyatomics on one- and two-dimensional lattices is studied by combining theoretical modeling, Monte-Carlo (MC), simulations and their correspondence with experimental results. In one dimension, the rigorous statistical thermodynamics of interacting chains has been presented. With respect to two-dimensional adsorption, six different models to study non-interacting adsorbates have been discussed: (i) an extension to two dimensions of the exact thermodynamic functions obtained in one dimension; (ii) the Flory-Huggins's approximation and its modification to address linear adsorbates; (iii) the well-known Guggenheim-DiMarzio approximation; (iv) the fourth one is a new description of adsorption phenomena, based on Haldane's fractional statistics; (v) the so-called Occupation Balance, based on the expansion of the reciprocal of the fugacity; and (vi) a simple semi-empirical model obtained by combining exact one-dimensional calculations and Guggenheim-DiMarzio approach. In addition, the statistical thermodynamics of interacting polyatomics has been developed on a generalization in the spirit of the Bragg-Williams and the quasi-chemical approximations. Comparison with MC simulations and experimental adsorption isotherms are used to test the accuracy and reliability of the proposed models. Finally, applications to heterogeneous systems and multilayer adsorption are discussed.
Fil: Riccardo, Jose Luis. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina
Fil: Romá, Federico José. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina
Fil: Ramirez Pastor, Antonio Jose. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina
Materia
ADSORPTION
MULTISITE OCCUPANCY
LATTICE-GAS MODELS
CHAIN ADSORPTION
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:11336/137429
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/137429
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network_name_str CONICET Digital (CONICET)
spelling Adsorption of polyatomics: Theoretical approaches in model systems and applicationsRiccardo, Jose LuisRomá, Federico JoséRamirez Pastor, Antonio JoseADSORPTIONMULTISITE OCCUPANCYLATTICE-GAS MODELSCHAIN ADSORPTIONhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The adsorption of polyatomics on one- and two-dimensional lattices is studied by combining theoretical modeling, Monte-Carlo (MC), simulations and their correspondence with experimental results. In one dimension, the rigorous statistical thermodynamics of interacting chains has been presented. With respect to two-dimensional adsorption, six different models to study non-interacting adsorbates have been discussed: (i) an extension to two dimensions of the exact thermodynamic functions obtained in one dimension; (ii) the Flory-Huggins's approximation and its modification to address linear adsorbates; (iii) the well-known Guggenheim-DiMarzio approximation; (iv) the fourth one is a new description of adsorption phenomena, based on Haldane's fractional statistics; (v) the so-called Occupation Balance, based on the expansion of the reciprocal of the fugacity; and (vi) a simple semi-empirical model obtained by combining exact one-dimensional calculations and Guggenheim-DiMarzio approach. In addition, the statistical thermodynamics of interacting polyatomics has been developed on a generalization in the spirit of the Bragg-Williams and the quasi-chemical approximations. Comparison with MC simulations and experimental adsorption isotherms are used to test the accuracy and reliability of the proposed models. Finally, applications to heterogeneous systems and multilayer adsorption are discussed.Fil: Riccardo, Jose Luis. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; ArgentinaFil: Romá, Federico José. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; ArgentinaFil: Ramirez Pastor, Antonio Jose. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; ArgentinaWorld Scientific2006-11info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/137429Riccardo, Jose Luis; Romá, Federico José; Ramirez Pastor, Antonio Jose; Adsorption of polyatomics: Theoretical approaches in model systems and applications; World Scientific; International Journal of Modern Physics B; 20; 28; 11-2006; 4709-47780217-97921793-6578CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.worldscientific.com/doi/abs/10.1142/S0217979206035734info:eu-repo/semantics/altIdentifier/doi/10.1142/S0217979206035734info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:09:36Zoai:ri.conicet.gov.ar:11336/137429instacron: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:34982025-09-03 10:09:37.096CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Adsorption of polyatomics: Theoretical approaches in model systems and applications
title Adsorption of polyatomics: Theoretical approaches in model systems and applications
spellingShingle Adsorption of polyatomics: Theoretical approaches in model systems and applications
Riccardo, Jose Luis
ADSORPTION
MULTISITE OCCUPANCY
LATTICE-GAS MODELS
CHAIN ADSORPTION
title_short Adsorption of polyatomics: Theoretical approaches in model systems and applications
title_full Adsorption of polyatomics: Theoretical approaches in model systems and applications
title_fullStr Adsorption of polyatomics: Theoretical approaches in model systems and applications
title_full_unstemmed Adsorption of polyatomics: Theoretical approaches in model systems and applications
title_sort Adsorption of polyatomics: Theoretical approaches in model systems and applications
dc.creator.none.fl_str_mv Riccardo, Jose Luis
Romá, Federico José
Ramirez Pastor, Antonio Jose
author Riccardo, Jose Luis
author_facet Riccardo, Jose Luis
Romá, Federico José
Ramirez Pastor, Antonio Jose
author_role author
author2 Romá, Federico José
Ramirez Pastor, Antonio Jose
author2_role author
author
dc.subject.none.fl_str_mv ADSORPTION
MULTISITE OCCUPANCY
LATTICE-GAS MODELS
CHAIN ADSORPTION
topic ADSORPTION
MULTISITE OCCUPANCY
LATTICE-GAS MODELS
CHAIN ADSORPTION
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 polyatomics on one- and two-dimensional lattices is studied by combining theoretical modeling, Monte-Carlo (MC), simulations and their correspondence with experimental results. In one dimension, the rigorous statistical thermodynamics of interacting chains has been presented. With respect to two-dimensional adsorption, six different models to study non-interacting adsorbates have been discussed: (i) an extension to two dimensions of the exact thermodynamic functions obtained in one dimension; (ii) the Flory-Huggins's approximation and its modification to address linear adsorbates; (iii) the well-known Guggenheim-DiMarzio approximation; (iv) the fourth one is a new description of adsorption phenomena, based on Haldane's fractional statistics; (v) the so-called Occupation Balance, based on the expansion of the reciprocal of the fugacity; and (vi) a simple semi-empirical model obtained by combining exact one-dimensional calculations and Guggenheim-DiMarzio approach. In addition, the statistical thermodynamics of interacting polyatomics has been developed on a generalization in the spirit of the Bragg-Williams and the quasi-chemical approximations. Comparison with MC simulations and experimental adsorption isotherms are used to test the accuracy and reliability of the proposed models. Finally, applications to heterogeneous systems and multilayer adsorption are discussed.
Fil: Riccardo, Jose Luis. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina
Fil: Romá, Federico José. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina
Fil: Ramirez Pastor, Antonio Jose. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina
description The adsorption of polyatomics on one- and two-dimensional lattices is studied by combining theoretical modeling, Monte-Carlo (MC), simulations and their correspondence with experimental results. In one dimension, the rigorous statistical thermodynamics of interacting chains has been presented. With respect to two-dimensional adsorption, six different models to study non-interacting adsorbates have been discussed: (i) an extension to two dimensions of the exact thermodynamic functions obtained in one dimension; (ii) the Flory-Huggins's approximation and its modification to address linear adsorbates; (iii) the well-known Guggenheim-DiMarzio approximation; (iv) the fourth one is a new description of adsorption phenomena, based on Haldane's fractional statistics; (v) the so-called Occupation Balance, based on the expansion of the reciprocal of the fugacity; and (vi) a simple semi-empirical model obtained by combining exact one-dimensional calculations and Guggenheim-DiMarzio approach. In addition, the statistical thermodynamics of interacting polyatomics has been developed on a generalization in the spirit of the Bragg-Williams and the quasi-chemical approximations. Comparison with MC simulations and experimental adsorption isotherms are used to test the accuracy and reliability of the proposed models. Finally, applications to heterogeneous systems and multilayer adsorption are discussed.
publishDate 2006
dc.date.none.fl_str_mv 2006-11
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/11336/137429
Riccardo, Jose Luis; Romá, Federico José; Ramirez Pastor, Antonio Jose; Adsorption of polyatomics: Theoretical approaches in model systems and applications; World Scientific; International Journal of Modern Physics B; 20; 28; 11-2006; 4709-4778
0217-9792
1793-6578
CONICET Digital
CONICET
url http://hdl.handle.net/11336/137429
identifier_str_mv Riccardo, Jose Luis; Romá, Federico José; Ramirez Pastor, Antonio Jose; Adsorption of polyatomics: Theoretical approaches in model systems and applications; World Scientific; International Journal of Modern Physics B; 20; 28; 11-2006; 4709-4778
0217-9792
1793-6578
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://www.worldscientific.com/doi/abs/10.1142/S0217979206035734
info:eu-repo/semantics/altIdentifier/doi/10.1142/S0217979206035734
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
dc.publisher.none.fl_str_mv World Scientific
publisher.none.fl_str_mv World Scientific
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 13.13397

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