Lattice-gas model of methane and carbon dioxide sI clathrate hydrates: A comprehensive study using analytical cluster approximation and Monte Carlo simulations

Autores
Longone, Pablo Jesus; Sanchez Varretti, Fabricio Orlando; Bulnes, Fernando Manuel; Ramirez Pastor, Antonio Jose
Año de publicación
2024
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The thermodynamic properties of sI clathrate hydrates involving methane and carbon dioxide guest moleculeshave been investigated using Monte Carlo (MC) simulations in the grand canonical ensemble, and analyticalcluster approximation (CA) theory. The CA approach is founded on the precise calculation of states within finitecells. Both the sI hydrate structure and the guest species were represented using a two-dimensional triangularlattice-gas model with single- and multiple-site occupancy. The investigation entailed monitoring the latticecoverage’s dependence on the chemical potential (adsorption isotherm) and examining quantities like Helmholtzfree energy, energy of the adsorbed phase, configurational entropy, and adsorption heat. Three distinct scenarioswere considered, each dependent on the intra- and interspecies interactions. First, the study was restricted to anideal clathrate hydrate, wherein lateral interactions were disregarded, and the system’s properties are governedby entropy alone. Second, lateral interactions between the guest species and water molecules were introducedby employing the well-established Lorentz-Berthelot mixing rules. Lastly, repulsive lateral interactions weretaken into account. In all cases, a remarkable agreement between the results obtained through CA and MC wasobserved, underscoring the significant potential of CA theory as a valuable tool for exploring cavity occupancyand selectivity in the sI clathrate hydrate formation process.
Fil: Longone, Pablo Jesus. 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: Sanchez Varretti, Fabricio Orlando. Universidad Tecnológica Nacional; Argentina
Fil: Bulnes, Fernando Manuel. 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
Clathrate hydrates
Thermodynamics
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:11336/268698
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/268698
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Lattice-gas model of methane and carbon dioxide sI clathrate hydrates: A comprehensive study using analytical cluster approximation and Monte Carlo simulationsLongone, Pablo JesusSanchez Varretti, Fabricio OrlandoBulnes, Fernando ManuelRamirez Pastor, Antonio JoseClathrate hydratesThermodynamicsMonte Carlo simulationshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The thermodynamic properties of sI clathrate hydrates involving methane and carbon dioxide guest moleculeshave been investigated using Monte Carlo (MC) simulations in the grand canonical ensemble, and analyticalcluster approximation (CA) theory. The CA approach is founded on the precise calculation of states within finitecells. Both the sI hydrate structure and the guest species were represented using a two-dimensional triangularlattice-gas model with single- and multiple-site occupancy. The investigation entailed monitoring the latticecoverage’s dependence on the chemical potential (adsorption isotherm) and examining quantities like Helmholtzfree energy, energy of the adsorbed phase, configurational entropy, and adsorption heat. Three distinct scenarioswere considered, each dependent on the intra- and interspecies interactions. First, the study was restricted to anideal clathrate hydrate, wherein lateral interactions were disregarded, and the system’s properties are governedby entropy alone. Second, lateral interactions between the guest species and water molecules were introducedby employing the well-established Lorentz-Berthelot mixing rules. Lastly, repulsive lateral interactions weretaken into account. In all cases, a remarkable agreement between the results obtained through CA and MC wasobserved, underscoring the significant potential of CA theory as a valuable tool for exploring cavity occupancyand selectivity in the sI clathrate hydrate formation process.Fil: Longone, Pablo Jesus. 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: Sanchez Varretti, Fabricio Orlando. Universidad Tecnológica Nacional; ArgentinaFil: Bulnes, Fernando Manuel. 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"; ArgentinaAmerican Physical Society2024-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/268698Longone, Pablo Jesus; Sanchez Varretti, Fabricio Orlando; Bulnes, Fernando Manuel; Ramirez Pastor, Antonio Jose; Lattice-gas model of methane and carbon dioxide sI clathrate hydrates: A comprehensive study using analytical cluster approximation and Monte Carlo simulations; American Physical Society; Physical Review E; 110; 6; 12-2024; 1-152470-00452470-0053CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://link.aps.org/doi/10.1103/PhysRevE.110.064103info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevE.110.064103info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:57:38Zoai:ri.conicet.gov.ar:11336/268698instacron: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 09:57:39.094CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Lattice-gas model of methane and carbon dioxide sI clathrate hydrates: A comprehensive study using analytical cluster approximation and Monte Carlo simulations
title Lattice-gas model of methane and carbon dioxide sI clathrate hydrates: A comprehensive study using analytical cluster approximation and Monte Carlo simulations
spellingShingle Lattice-gas model of methane and carbon dioxide sI clathrate hydrates: A comprehensive study using analytical cluster approximation and Monte Carlo simulations
Longone, Pablo Jesus
Clathrate hydrates
Thermodynamics
Monte Carlo simulations
title_short Lattice-gas model of methane and carbon dioxide sI clathrate hydrates: A comprehensive study using analytical cluster approximation and Monte Carlo simulations
title_full Lattice-gas model of methane and carbon dioxide sI clathrate hydrates: A comprehensive study using analytical cluster approximation and Monte Carlo simulations
title_fullStr Lattice-gas model of methane and carbon dioxide sI clathrate hydrates: A comprehensive study using analytical cluster approximation and Monte Carlo simulations
title_full_unstemmed Lattice-gas model of methane and carbon dioxide sI clathrate hydrates: A comprehensive study using analytical cluster approximation and Monte Carlo simulations
title_sort Lattice-gas model of methane and carbon dioxide sI clathrate hydrates: A comprehensive study using analytical cluster approximation and Monte Carlo simulations
dc.creator.none.fl_str_mv Longone, Pablo Jesus
Sanchez Varretti, Fabricio Orlando
Bulnes, Fernando Manuel
Ramirez Pastor, Antonio Jose
author Longone, Pablo Jesus
author_facet Longone, Pablo Jesus
Sanchez Varretti, Fabricio Orlando
Bulnes, Fernando Manuel
Ramirez Pastor, Antonio Jose
author_role author
author2 Sanchez Varretti, Fabricio Orlando
Bulnes, Fernando Manuel
Ramirez Pastor, Antonio Jose
author2_role author
author
author
dc.subject.none.fl_str_mv Clathrate hydrates
Thermodynamics
Monte Carlo simulations
topic Clathrate hydrates
Thermodynamics
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 The thermodynamic properties of sI clathrate hydrates involving methane and carbon dioxide guest moleculeshave been investigated using Monte Carlo (MC) simulations in the grand canonical ensemble, and analyticalcluster approximation (CA) theory. The CA approach is founded on the precise calculation of states within finitecells. Both the sI hydrate structure and the guest species were represented using a two-dimensional triangularlattice-gas model with single- and multiple-site occupancy. The investigation entailed monitoring the latticecoverage’s dependence on the chemical potential (adsorption isotherm) and examining quantities like Helmholtzfree energy, energy of the adsorbed phase, configurational entropy, and adsorption heat. Three distinct scenarioswere considered, each dependent on the intra- and interspecies interactions. First, the study was restricted to anideal clathrate hydrate, wherein lateral interactions were disregarded, and the system’s properties are governedby entropy alone. Second, lateral interactions between the guest species and water molecules were introducedby employing the well-established Lorentz-Berthelot mixing rules. Lastly, repulsive lateral interactions weretaken into account. In all cases, a remarkable agreement between the results obtained through CA and MC wasobserved, underscoring the significant potential of CA theory as a valuable tool for exploring cavity occupancyand selectivity in the sI clathrate hydrate formation process.
Fil: Longone, Pablo Jesus. 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: Sanchez Varretti, Fabricio Orlando. Universidad Tecnológica Nacional; Argentina
Fil: Bulnes, Fernando Manuel. 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 thermodynamic properties of sI clathrate hydrates involving methane and carbon dioxide guest moleculeshave been investigated using Monte Carlo (MC) simulations in the grand canonical ensemble, and analyticalcluster approximation (CA) theory. The CA approach is founded on the precise calculation of states within finitecells. Both the sI hydrate structure and the guest species were represented using a two-dimensional triangularlattice-gas model with single- and multiple-site occupancy. The investigation entailed monitoring the latticecoverage’s dependence on the chemical potential (adsorption isotherm) and examining quantities like Helmholtzfree energy, energy of the adsorbed phase, configurational entropy, and adsorption heat. Three distinct scenarioswere considered, each dependent on the intra- and interspecies interactions. First, the study was restricted to anideal clathrate hydrate, wherein lateral interactions were disregarded, and the system’s properties are governedby entropy alone. Second, lateral interactions between the guest species and water molecules were introducedby employing the well-established Lorentz-Berthelot mixing rules. Lastly, repulsive lateral interactions weretaken into account. In all cases, a remarkable agreement between the results obtained through CA and MC wasobserved, underscoring the significant potential of CA theory as a valuable tool for exploring cavity occupancyand selectivity in the sI clathrate hydrate formation process.
publishDate 2024
dc.date.none.fl_str_mv 2024-12
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/11336/268698
Longone, Pablo Jesus; Sanchez Varretti, Fabricio Orlando; Bulnes, Fernando Manuel; Ramirez Pastor, Antonio Jose; Lattice-gas model of methane and carbon dioxide sI clathrate hydrates: A comprehensive study using analytical cluster approximation and Monte Carlo simulations; American Physical Society; Physical Review E; 110; 6; 12-2024; 1-15
2470-0045
2470-0053
CONICET Digital
CONICET
url http://hdl.handle.net/11336/268698
identifier_str_mv Longone, Pablo Jesus; Sanchez Varretti, Fabricio Orlando; Bulnes, Fernando Manuel; Ramirez Pastor, Antonio Jose; Lattice-gas model of methane and carbon dioxide sI clathrate hydrates: A comprehensive study using analytical cluster approximation and Monte Carlo simulations; American Physical Society; Physical Review E; 110; 6; 12-2024; 1-15
2470-0045
2470-0053
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://link.aps.org/doi/10.1103/PhysRevE.110.064103
info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevE.110.064103
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
dc.publisher.none.fl_str_mv American Physical Society
publisher.none.fl_str_mv American Physical Society
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
_version_ 1842269474910109696
score 13.13397

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