Two-Dimensional Lattice-Gas model for methane clathrate Hydrates: Comparative analysis with experiments and Three-Dimensional simulations

Autores
Juan, Julián; Pronsato, Maria Estela; Ramirez Pastor, Antonio Jose; Longone, Pablo Jesus
Año de publicación
2025
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Methane clathrate hydrates, particularly those with an sI structure, are significant due to their potential as energy resources and their impact on gas pipelines. In this study, a two-dimensional (2D) lattice-gas model is employed to investigate the main thermodynamic properties of methane clathrate hydrates. The proposed framework is validated through comparison with experimental data and more advanced three-dimensional (3D) simulations. Adsorption isotherms, dissociation enthalpy and phase stability of the sI structure are evaluated using Monte Carlo (MC) simulations in the grand canonical ensemble. The 2D adsorption isotherms demonstrate a strong alignment with both experimental data and 3D simulations, thereby highlighting the 2D model’s ability to accurately represent both rigid and flexible sI structures. The dissociation enthalpy calculated using the proposed approach (76.4 kJ/mol) excellently matches the experimental value (78 kJ/mol), thus confirming the model’s validity. Furthermore, the phase diagram calculated using the Clausius-Clapeyron equation shows very good agreement with experimental data between 260 and 290 K, with deviations observed above this temperature. These findings highlight the efficacy and robustness of the 2D model in studying methane clathrate hydrates and suggest its potential applicability for investigating other guest species and hydrate structures.
Fil: Juan, Julián. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Pronsato, Maria Estela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; 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
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
Materia
CLATHRATES HYDRATES
SIMULACIÓN MC
LATTICE-GAS MODEL
PHASE DIAGRAM
Nivel de accesibilidad
acceso embargado
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:11336/275225
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Two-Dimensional Lattice-Gas model for methane clathrate Hydrates: Comparative analysis with experiments and Three-Dimensional simulationsJuan, JuliánPronsato, Maria EstelaRamirez Pastor, Antonio JoseLongone, Pablo JesusCLATHRATES HYDRATESSIMULACIÓN MCLATTICE-GAS MODELPHASE DIAGRAMhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Methane clathrate hydrates, particularly those with an sI structure, are significant due to their potential as energy resources and their impact on gas pipelines. In this study, a two-dimensional (2D) lattice-gas model is employed to investigate the main thermodynamic properties of methane clathrate hydrates. The proposed framework is validated through comparison with experimental data and more advanced three-dimensional (3D) simulations. Adsorption isotherms, dissociation enthalpy and phase stability of the sI structure are evaluated using Monte Carlo (MC) simulations in the grand canonical ensemble. The 2D adsorption isotherms demonstrate a strong alignment with both experimental data and 3D simulations, thereby highlighting the 2D model’s ability to accurately represent both rigid and flexible sI structures. The dissociation enthalpy calculated using the proposed approach (76.4 kJ/mol) excellently matches the experimental value (78 kJ/mol), thus confirming the model’s validity. Furthermore, the phase diagram calculated using the Clausius-Clapeyron equation shows very good agreement with experimental data between 260 and 290 K, with deviations observed above this temperature. These findings highlight the efficacy and robustness of the 2D model in studying methane clathrate hydrates and suggest its potential applicability for investigating other guest species and hydrate structures.Fil: Juan, Julián. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; ArgentinaFil: Pronsato, Maria Estela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; 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"; ArgentinaFil: 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"; ArgentinaElsevier Science2025-08info:eu-repo/date/embargoEnd/2026-02-15info: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/11336/275225Juan, Julián; Pronsato, Maria Estela; Ramirez Pastor, Antonio Jose; Longone, Pablo Jesus; Two-Dimensional Lattice-Gas model for methane clathrate Hydrates: Comparative analysis with experiments and Three-Dimensional simulations; Elsevier Science; Journal of Molecular Liquids; 432; 8-2025; 127669-1276800167-7322CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://linkinghub.elsevier.com/retrieve/pii/S0167732225008438info:eu-repo/semantics/altIdentifier/doi/10.1016/j.molliq.2025.127669info:eu-repo/semantics/embargoedAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-12-23T14:56:41Zoai:ri.conicet.gov.ar:11336/275225instacron: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:34982025-12-23 14:56:41.363CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Two-Dimensional Lattice-Gas model for methane clathrate Hydrates: Comparative analysis with experiments and Three-Dimensional simulations
title Two-Dimensional Lattice-Gas model for methane clathrate Hydrates: Comparative analysis with experiments and Three-Dimensional simulations
spellingShingle Two-Dimensional Lattice-Gas model for methane clathrate Hydrates: Comparative analysis with experiments and Three-Dimensional simulations
Juan, Julián
CLATHRATES HYDRATES
SIMULACIÓN MC
LATTICE-GAS MODEL
PHASE DIAGRAM
title_short Two-Dimensional Lattice-Gas model for methane clathrate Hydrates: Comparative analysis with experiments and Three-Dimensional simulations
title_full Two-Dimensional Lattice-Gas model for methane clathrate Hydrates: Comparative analysis with experiments and Three-Dimensional simulations
title_fullStr Two-Dimensional Lattice-Gas model for methane clathrate Hydrates: Comparative analysis with experiments and Three-Dimensional simulations
title_full_unstemmed Two-Dimensional Lattice-Gas model for methane clathrate Hydrates: Comparative analysis with experiments and Three-Dimensional simulations
title_sort Two-Dimensional Lattice-Gas model for methane clathrate Hydrates: Comparative analysis with experiments and Three-Dimensional simulations
dc.creator.none.fl_str_mv Juan, Julián
Pronsato, Maria Estela
Ramirez Pastor, Antonio Jose
Longone, Pablo Jesus
author Juan, Julián
author_facet Juan, Julián
Pronsato, Maria Estela
Ramirez Pastor, Antonio Jose
Longone, Pablo Jesus
author_role author
author2 Pronsato, Maria Estela
Ramirez Pastor, Antonio Jose
Longone, Pablo Jesus
author2_role author
author
author
dc.subject.none.fl_str_mv CLATHRATES HYDRATES
SIMULACIÓN MC
LATTICE-GAS MODEL
PHASE DIAGRAM
topic CLATHRATES HYDRATES
SIMULACIÓN MC
LATTICE-GAS MODEL
PHASE DIAGRAM
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Methane clathrate hydrates, particularly those with an sI structure, are significant due to their potential as energy resources and their impact on gas pipelines. In this study, a two-dimensional (2D) lattice-gas model is employed to investigate the main thermodynamic properties of methane clathrate hydrates. The proposed framework is validated through comparison with experimental data and more advanced three-dimensional (3D) simulations. Adsorption isotherms, dissociation enthalpy and phase stability of the sI structure are evaluated using Monte Carlo (MC) simulations in the grand canonical ensemble. The 2D adsorption isotherms demonstrate a strong alignment with both experimental data and 3D simulations, thereby highlighting the 2D model’s ability to accurately represent both rigid and flexible sI structures. The dissociation enthalpy calculated using the proposed approach (76.4 kJ/mol) excellently matches the experimental value (78 kJ/mol), thus confirming the model’s validity. Furthermore, the phase diagram calculated using the Clausius-Clapeyron equation shows very good agreement with experimental data between 260 and 290 K, with deviations observed above this temperature. These findings highlight the efficacy and robustness of the 2D model in studying methane clathrate hydrates and suggest its potential applicability for investigating other guest species and hydrate structures.
Fil: Juan, Julián. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Pronsato, Maria Estela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; 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
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
description Methane clathrate hydrates, particularly those with an sI structure, are significant due to their potential as energy resources and their impact on gas pipelines. In this study, a two-dimensional (2D) lattice-gas model is employed to investigate the main thermodynamic properties of methane clathrate hydrates. The proposed framework is validated through comparison with experimental data and more advanced three-dimensional (3D) simulations. Adsorption isotherms, dissociation enthalpy and phase stability of the sI structure are evaluated using Monte Carlo (MC) simulations in the grand canonical ensemble. The 2D adsorption isotherms demonstrate a strong alignment with both experimental data and 3D simulations, thereby highlighting the 2D model’s ability to accurately represent both rigid and flexible sI structures. The dissociation enthalpy calculated using the proposed approach (76.4 kJ/mol) excellently matches the experimental value (78 kJ/mol), thus confirming the model’s validity. Furthermore, the phase diagram calculated using the Clausius-Clapeyron equation shows very good agreement with experimental data between 260 and 290 K, with deviations observed above this temperature. These findings highlight the efficacy and robustness of the 2D model in studying methane clathrate hydrates and suggest its potential applicability for investigating other guest species and hydrate structures.
publishDate 2025
dc.date.none.fl_str_mv 2025-08
info:eu-repo/date/embargoEnd/2026-02-15
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/11336/275225
Juan, Julián; Pronsato, Maria Estela; Ramirez Pastor, Antonio Jose; Longone, Pablo Jesus; Two-Dimensional Lattice-Gas model for methane clathrate Hydrates: Comparative analysis with experiments and Three-Dimensional simulations; Elsevier Science; Journal of Molecular Liquids; 432; 8-2025; 127669-127680
0167-7322
CONICET Digital
CONICET
url http://hdl.handle.net/11336/275225
identifier_str_mv Juan, Julián; Pronsato, Maria Estela; Ramirez Pastor, Antonio Jose; Longone, Pablo Jesus; Two-Dimensional Lattice-Gas model for methane clathrate Hydrates: Comparative analysis with experiments and Three-Dimensional simulations; Elsevier Science; Journal of Molecular Liquids; 432; 8-2025; 127669-127680
0167-7322
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://linkinghub.elsevier.com/retrieve/pii/S0167732225008438
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.molliq.2025.127669
dc.rights.none.fl_str_mv info:eu-repo/semantics/embargoedAccess
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eu_rights_str_mv embargoedAccess
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 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)
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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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