Adsorption in one-dimensional channels arranged in a triangular structure: Theory and Monte Carlo simulations

Autores
Davila, Mara Veronica; Pasinetti, Pedro Marcelo; Nieto, Félix; Ramirez Pastor, Antonio Jose
Año de publicación
2007
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Adsorption thermodynamics of interacting particles adsorbed on one-dimensional channels arranged in a triangular cross-sectional structure is studied through Bragg-Williams approximation (BWA), Monte Carlo (MC) simulations and the recently reported Effective Substates approximation (ESA) [J.L. Riccardo, G. Zgrablich, W. A. Steele, Appl. Surf. Sci. 196 (2002) 138]. Two kinds of lateral interaction energies have been considered: (1) wL, interaction energy between nearest-neighbor particles adsorbed along a single channel and (2) wT, interaction energy between particles adsorbed across nearest-neighbor channels. We focus on the case of repulsive transversal interactions (wT > 0), for which a rich variety of ordered phases are observed in the adlayer, depending on the value of the parameters kB T / wT (being kB the Boltzmann constant) and wL / wT. Comparisons between analytical data and MC simulations are performed in order to test the validity of the theoretical models. Appreciable differences can be seen for the different approximations, ESA being the most accurate for all cases.
Fil: Davila, Mara Veronica. 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: Pasinetti, Pedro Marcelo. 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: Nieto, Félix. Universidad Nacional de San Luis; 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 ISOTHERMS
EQUILIBRIUM THERMODYNAMICS AND STATISTICAL MECHANICS
LATTICE-GAS MODELS
MONTE CARLO SIMULATIONS
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:11336/117208
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/117208
network_acronym_str CONICETDig
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network_name_str CONICET Digital (CONICET)
spelling Adsorption in one-dimensional channels arranged in a triangular structure: Theory and Monte Carlo simulationsDavila, Mara VeronicaPasinetti, Pedro MarceloNieto, FélixRamirez Pastor, Antonio JoseADSORPTION ISOTHERMSEQUILIBRIUM THERMODYNAMICS AND STATISTICAL MECHANICSLATTICE-GAS MODELSMONTE CARLO SIMULATIONShttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Adsorption thermodynamics of interacting particles adsorbed on one-dimensional channels arranged in a triangular cross-sectional structure is studied through Bragg-Williams approximation (BWA), Monte Carlo (MC) simulations and the recently reported Effective Substates approximation (ESA) [J.L. Riccardo, G. Zgrablich, W. A. Steele, Appl. Surf. Sci. 196 (2002) 138]. Two kinds of lateral interaction energies have been considered: (1) wL, interaction energy between nearest-neighbor particles adsorbed along a single channel and (2) wT, interaction energy between particles adsorbed across nearest-neighbor channels. We focus on the case of repulsive transversal interactions (wT > 0), for which a rich variety of ordered phases are observed in the adlayer, depending on the value of the parameters kB T / wT (being kB the Boltzmann constant) and wL / wT. Comparisons between analytical data and MC simulations are performed in order to test the validity of the theoretical models. Appreciable differences can be seen for the different approximations, ESA being the most accurate for all cases.Fil: Davila, Mara Veronica. 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: Pasinetti, Pedro Marcelo. 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: Nieto, Félix. Universidad Nacional de San Luis; 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"; ArgentinaElsevier Science2007-11info: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/11336/117208Davila, Mara Veronica; Pasinetti, Pedro Marcelo; Nieto, Félix; Ramirez Pastor, Antonio Jose; Adsorption in one-dimensional channels arranged in a triangular structure: Theory and Monte Carlo simulations; Elsevier Science; Physica A: Statistical Mechanics and its Applications; 385; 1; 11-2007; 221-2320378-4371CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.physa.2007.06.003info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0378437107006322info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:09:44Zoai:ri.conicet.gov.ar:11336/117208instacron: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 10:09:45.038CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Adsorption in one-dimensional channels arranged in a triangular structure: Theory and Monte Carlo simulations
title Adsorption in one-dimensional channels arranged in a triangular structure: Theory and Monte Carlo simulations
spellingShingle Adsorption in one-dimensional channels arranged in a triangular structure: Theory and Monte Carlo simulations
Davila, Mara Veronica
ADSORPTION ISOTHERMS
EQUILIBRIUM THERMODYNAMICS AND STATISTICAL MECHANICS
LATTICE-GAS MODELS
MONTE CARLO SIMULATIONS
title_short Adsorption in one-dimensional channels arranged in a triangular structure: Theory and Monte Carlo simulations
title_full Adsorption in one-dimensional channels arranged in a triangular structure: Theory and Monte Carlo simulations
title_fullStr Adsorption in one-dimensional channels arranged in a triangular structure: Theory and Monte Carlo simulations
title_full_unstemmed Adsorption in one-dimensional channels arranged in a triangular structure: Theory and Monte Carlo simulations
title_sort Adsorption in one-dimensional channels arranged in a triangular structure: Theory and Monte Carlo simulations
dc.creator.none.fl_str_mv Davila, Mara Veronica
Pasinetti, Pedro Marcelo
Nieto, Félix
Ramirez Pastor, Antonio Jose
author Davila, Mara Veronica
author_facet Davila, Mara Veronica
Pasinetti, Pedro Marcelo
Nieto, Félix
Ramirez Pastor, Antonio Jose
author_role author
author2 Pasinetti, Pedro Marcelo
Nieto, Félix
Ramirez Pastor, Antonio Jose
author2_role author
author
author
dc.subject.none.fl_str_mv ADSORPTION ISOTHERMS
EQUILIBRIUM THERMODYNAMICS AND STATISTICAL MECHANICS
LATTICE-GAS MODELS
MONTE CARLO SIMULATIONS
topic ADSORPTION ISOTHERMS
EQUILIBRIUM THERMODYNAMICS AND STATISTICAL MECHANICS
LATTICE-GAS MODELS
MONTE CARLO SIMULATIONS
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Adsorption thermodynamics of interacting particles adsorbed on one-dimensional channels arranged in a triangular cross-sectional structure is studied through Bragg-Williams approximation (BWA), Monte Carlo (MC) simulations and the recently reported Effective Substates approximation (ESA) [J.L. Riccardo, G. Zgrablich, W. A. Steele, Appl. Surf. Sci. 196 (2002) 138]. Two kinds of lateral interaction energies have been considered: (1) wL, interaction energy between nearest-neighbor particles adsorbed along a single channel and (2) wT, interaction energy between particles adsorbed across nearest-neighbor channels. We focus on the case of repulsive transversal interactions (wT > 0), for which a rich variety of ordered phases are observed in the adlayer, depending on the value of the parameters kB T / wT (being kB the Boltzmann constant) and wL / wT. Comparisons between analytical data and MC simulations are performed in order to test the validity of the theoretical models. Appreciable differences can be seen for the different approximations, ESA being the most accurate for all cases.
Fil: Davila, Mara Veronica. 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: Pasinetti, Pedro Marcelo. 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: Nieto, Félix. Universidad Nacional de San Luis; 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 Adsorption thermodynamics of interacting particles adsorbed on one-dimensional channels arranged in a triangular cross-sectional structure is studied through Bragg-Williams approximation (BWA), Monte Carlo (MC) simulations and the recently reported Effective Substates approximation (ESA) [J.L. Riccardo, G. Zgrablich, W. A. Steele, Appl. Surf. Sci. 196 (2002) 138]. Two kinds of lateral interaction energies have been considered: (1) wL, interaction energy between nearest-neighbor particles adsorbed along a single channel and (2) wT, interaction energy between particles adsorbed across nearest-neighbor channels. We focus on the case of repulsive transversal interactions (wT > 0), for which a rich variety of ordered phases are observed in the adlayer, depending on the value of the parameters kB T / wT (being kB the Boltzmann constant) and wL / wT. Comparisons between analytical data and MC simulations are performed in order to test the validity of the theoretical models. Appreciable differences can be seen for the different approximations, ESA being the most accurate for all cases.
publishDate 2007
dc.date.none.fl_str_mv 2007-11
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/11336/117208
Davila, Mara Veronica; Pasinetti, Pedro Marcelo; Nieto, Félix; Ramirez Pastor, Antonio Jose; Adsorption in one-dimensional channels arranged in a triangular structure: Theory and Monte Carlo simulations; Elsevier Science; Physica A: Statistical Mechanics and its Applications; 385; 1; 11-2007; 221-232
0378-4371
CONICET Digital
CONICET
url http://hdl.handle.net/11336/117208
identifier_str_mv Davila, Mara Veronica; Pasinetti, Pedro Marcelo; Nieto, Félix; Ramirez Pastor, Antonio Jose; Adsorption in one-dimensional channels arranged in a triangular structure: Theory and Monte Carlo simulations; Elsevier Science; Physica A: Statistical Mechanics and its Applications; 385; 1; 11-2007; 221-232
0378-4371
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/j.physa.2007.06.003
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0378437107006322
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 Elsevier Science
publisher.none.fl_str_mv Elsevier Science
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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