Statistical Thermodynamics and Surface Phase Transitions of Interacting Particles Adsorbed on One-Dimensional Channels Arranged in a Triangular Cross-Sectional Structure

Autores
Pasinetti, Pedro Marcelo; Romá, Federico José; Riccardo, Jose Luis; Ramirez Pastor, Antonio Jose
Año de publicación
2009
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Monte Carlo simulations and finite-size scaling analysis have been carried out to study the critical behavior in a submonolayer lattice-gas, which mimics a nanoporous environment. In this model, one-dimensional chains of atoms were arranged in a triangular cross-sectional structure. 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 transverse interactions (wT > 0), where a rich variety of structural orderings are observed in the adlayer, depending on the value of the parameters kBT/wT (kB being the Boltzmann constant) and wL /wT. For wL /wT = 0, successive planes are uncorrelated, the system is equivalent to the triangular lattice, and the well-known (√3x√3) [ (√3x√3)* ] ordered phase is found at low temperatures and a coverage, θ, of 1/3 [2/3]. In the more general case (wL /wT ≠ 0), the competition between interactions along a single channel and the transverse coupling between sites in neighboring channels leads to a three-dimensional adsorbed layer. Consequently, the (√3x√3) and (√3x√3)* structures "propagate" along the channels and new ordered phases appear in the adlayer. The influence of each ordered phase on adsorption isotherms, differential heat of adsorption and configurational entropy of the adlayer has been analyzed and discussed in the context of the latticegas theory. Finally, the Monte Carlo technique was combined with the recently reported free energy minimization criterion approach (FEMCA) [F. Romá et al.: Phys. Rev. B Vol. 68 (2003), art. no. 205407] to predict the critical temperatures of the surface-phase transformations occurring in the adsorbate. The excellent qualitative agreement between simulated data and FEMCA results allows us to interpret the physical meaning of the mechanisms underlying the observed transitions.
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: Romá, Federico José. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina. 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: 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: 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 THERMODYNAMICS
LATTICE-GAS MODELS
MONTE CARLO SIMULATIONS
SURFACE PHASE TRANSITIONS
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
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oai:ri.conicet.gov.ar:11336/136367
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/136367
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Statistical Thermodynamics and Surface Phase Transitions of Interacting Particles Adsorbed on One-Dimensional Channels Arranged in a Triangular Cross-Sectional StructurePasinetti, Pedro MarceloRomá, Federico JoséRiccardo, Jose LuisRamirez Pastor, Antonio JoseADSORPTION THERMODYNAMICSLATTICE-GAS MODELSMONTE CARLO SIMULATIONSSURFACE PHASE TRANSITIONShttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Monte Carlo simulations and finite-size scaling analysis have been carried out to study the critical behavior in a submonolayer lattice-gas, which mimics a nanoporous environment. In this model, one-dimensional chains of atoms were arranged in a triangular cross-sectional structure. 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 transverse interactions (wT > 0), where a rich variety of structural orderings are observed in the adlayer, depending on the value of the parameters kBT/wT (kB being the Boltzmann constant) and wL /wT. For wL /wT = 0, successive planes are uncorrelated, the system is equivalent to the triangular lattice, and the well-known (√3x√3) [ (√3x√3)* ] ordered phase is found at low temperatures and a coverage, θ, of 1/3 [2/3]. In the more general case (wL /wT ≠ 0), the competition between interactions along a single channel and the transverse coupling between sites in neighboring channels leads to a three-dimensional adsorbed layer. Consequently, the (√3x√3) and (√3x√3)* structures "propagate" along the channels and new ordered phases appear in the adlayer. The influence of each ordered phase on adsorption isotherms, differential heat of adsorption and configurational entropy of the adlayer has been analyzed and discussed in the context of the latticegas theory. Finally, the Monte Carlo technique was combined with the recently reported free energy minimization criterion approach (FEMCA) [F. Romá et al.: Phys. Rev. B Vol. 68 (2003), art. no. 205407] to predict the critical temperatures of the surface-phase transformations occurring in the adsorbate. The excellent qualitative agreement between simulated data and FEMCA results allows us to interpret the physical meaning of the mechanisms underlying the observed transitions.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"; ArgentinaFil: Romá, Federico José. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina. 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: 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: 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"; ArgentinaTrans Tech Publications2009-01info: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/11336/136367Pasinetti, Pedro Marcelo; Romá, Federico José; Riccardo, Jose Luis; Ramirez Pastor, Antonio Jose; Statistical Thermodynamics and Surface Phase Transitions of Interacting Particles Adsorbed on One-Dimensional Channels Arranged in a Triangular Cross-Sectional Structure; Trans Tech Publications; Solid State Phenomena; 150; 1-2009; 73-1001012-03941662-9779CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://www.scientific.net/SSP.150.73info:eu-repo/semantics/altIdentifier/doi/10.4028/www.scientific.net/SSP.150.73info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:43:39Zoai:ri.conicet.gov.ar:11336/136367instacron: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 09:43:39.541CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Statistical Thermodynamics and Surface Phase Transitions of Interacting Particles Adsorbed on One-Dimensional Channels Arranged in a Triangular Cross-Sectional Structure
title Statistical Thermodynamics and Surface Phase Transitions of Interacting Particles Adsorbed on One-Dimensional Channels Arranged in a Triangular Cross-Sectional Structure
spellingShingle Statistical Thermodynamics and Surface Phase Transitions of Interacting Particles Adsorbed on One-Dimensional Channels Arranged in a Triangular Cross-Sectional Structure
Pasinetti, Pedro Marcelo
ADSORPTION THERMODYNAMICS
LATTICE-GAS MODELS
MONTE CARLO SIMULATIONS
SURFACE PHASE TRANSITIONS
title_short Statistical Thermodynamics and Surface Phase Transitions of Interacting Particles Adsorbed on One-Dimensional Channels Arranged in a Triangular Cross-Sectional Structure
title_full Statistical Thermodynamics and Surface Phase Transitions of Interacting Particles Adsorbed on One-Dimensional Channels Arranged in a Triangular Cross-Sectional Structure
title_fullStr Statistical Thermodynamics and Surface Phase Transitions of Interacting Particles Adsorbed on One-Dimensional Channels Arranged in a Triangular Cross-Sectional Structure
title_full_unstemmed Statistical Thermodynamics and Surface Phase Transitions of Interacting Particles Adsorbed on One-Dimensional Channels Arranged in a Triangular Cross-Sectional Structure
title_sort Statistical Thermodynamics and Surface Phase Transitions of Interacting Particles Adsorbed on One-Dimensional Channels Arranged in a Triangular Cross-Sectional Structure
dc.creator.none.fl_str_mv Pasinetti, Pedro Marcelo
Romá, Federico José
Riccardo, Jose Luis
Ramirez Pastor, Antonio Jose
author Pasinetti, Pedro Marcelo
author_facet Pasinetti, Pedro Marcelo
Romá, Federico José
Riccardo, Jose Luis
Ramirez Pastor, Antonio Jose
author_role author
author2 Romá, Federico José
Riccardo, Jose Luis
Ramirez Pastor, Antonio Jose
author2_role author
author
author
dc.subject.none.fl_str_mv ADSORPTION THERMODYNAMICS
LATTICE-GAS MODELS
MONTE CARLO SIMULATIONS
SURFACE PHASE TRANSITIONS
topic ADSORPTION THERMODYNAMICS
LATTICE-GAS MODELS
MONTE CARLO SIMULATIONS
SURFACE PHASE TRANSITIONS
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Monte Carlo simulations and finite-size scaling analysis have been carried out to study the critical behavior in a submonolayer lattice-gas, which mimics a nanoporous environment. In this model, one-dimensional chains of atoms were arranged in a triangular cross-sectional structure. 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 transverse interactions (wT > 0), where a rich variety of structural orderings are observed in the adlayer, depending on the value of the parameters kBT/wT (kB being the Boltzmann constant) and wL /wT. For wL /wT = 0, successive planes are uncorrelated, the system is equivalent to the triangular lattice, and the well-known (√3x√3) [ (√3x√3)* ] ordered phase is found at low temperatures and a coverage, θ, of 1/3 [2/3]. In the more general case (wL /wT ≠ 0), the competition between interactions along a single channel and the transverse coupling between sites in neighboring channels leads to a three-dimensional adsorbed layer. Consequently, the (√3x√3) and (√3x√3)* structures "propagate" along the channels and new ordered phases appear in the adlayer. The influence of each ordered phase on adsorption isotherms, differential heat of adsorption and configurational entropy of the adlayer has been analyzed and discussed in the context of the latticegas theory. Finally, the Monte Carlo technique was combined with the recently reported free energy minimization criterion approach (FEMCA) [F. Romá et al.: Phys. Rev. B Vol. 68 (2003), art. no. 205407] to predict the critical temperatures of the surface-phase transformations occurring in the adsorbate. The excellent qualitative agreement between simulated data and FEMCA results allows us to interpret the physical meaning of the mechanisms underlying the observed transitions.
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: Romá, Federico José. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina. 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: 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: 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 Monte Carlo simulations and finite-size scaling analysis have been carried out to study the critical behavior in a submonolayer lattice-gas, which mimics a nanoporous environment. In this model, one-dimensional chains of atoms were arranged in a triangular cross-sectional structure. 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 transverse interactions (wT > 0), where a rich variety of structural orderings are observed in the adlayer, depending on the value of the parameters kBT/wT (kB being the Boltzmann constant) and wL /wT. For wL /wT = 0, successive planes are uncorrelated, the system is equivalent to the triangular lattice, and the well-known (√3x√3) [ (√3x√3)* ] ordered phase is found at low temperatures and a coverage, θ, of 1/3 [2/3]. In the more general case (wL /wT ≠ 0), the competition between interactions along a single channel and the transverse coupling between sites in neighboring channels leads to a three-dimensional adsorbed layer. Consequently, the (√3x√3) and (√3x√3)* structures "propagate" along the channels and new ordered phases appear in the adlayer. The influence of each ordered phase on adsorption isotherms, differential heat of adsorption and configurational entropy of the adlayer has been analyzed and discussed in the context of the latticegas theory. Finally, the Monte Carlo technique was combined with the recently reported free energy minimization criterion approach (FEMCA) [F. Romá et al.: Phys. Rev. B Vol. 68 (2003), art. no. 205407] to predict the critical temperatures of the surface-phase transformations occurring in the adsorbate. The excellent qualitative agreement between simulated data and FEMCA results allows us to interpret the physical meaning of the mechanisms underlying the observed transitions.
publishDate 2009
dc.date.none.fl_str_mv 2009-01
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/11336/136367
Pasinetti, Pedro Marcelo; Romá, Federico José; Riccardo, Jose Luis; Ramirez Pastor, Antonio Jose; Statistical Thermodynamics and Surface Phase Transitions of Interacting Particles Adsorbed on One-Dimensional Channels Arranged in a Triangular Cross-Sectional Structure; Trans Tech Publications; Solid State Phenomena; 150; 1-2009; 73-100
1012-0394
1662-9779
CONICET Digital
CONICET
url http://hdl.handle.net/11336/136367
identifier_str_mv Pasinetti, Pedro Marcelo; Romá, Federico José; Riccardo, Jose Luis; Ramirez Pastor, Antonio Jose; Statistical Thermodynamics and Surface Phase Transitions of Interacting Particles Adsorbed on One-Dimensional Channels Arranged in a Triangular Cross-Sectional Structure; Trans Tech Publications; Solid State Phenomena; 150; 1-2009; 73-100
1012-0394
1662-9779
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://www.scientific.net/SSP.150.73
info:eu-repo/semantics/altIdentifier/doi/10.4028/www.scientific.net/SSP.150.73
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
application/pdf
dc.publisher.none.fl_str_mv Trans Tech Publications
publisher.none.fl_str_mv Trans Tech Publications
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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