Stability and cell distortion of sI clathrate hydrates of methane and carbon dioxide: A 2D lattice-gas model study

Autores
Longone, Pablo Jesus; Martin, A.; Ramirez Pastor, Antonio Jose
Año de publicación
2015
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Thermodynamic models of the stability of clathrate hydrates are important for different applications such as the storage, separation and transport of gases. The development of improved models relies on a better understanding of the relationships between the macroscopic stability of clathrate hydrates and their structure. In particular, lattice distortion is an important parameter that is difficult to incorporate in thermodynamic models of clathrate hydrates. In this work, a 2D lattice-gas model has been applied for the first time for the study of the stability and lattice distortion of sI clathrate hydrates of methane and carbon dioxide. Results show a direct relationship between cell distortion and cell occupancy: the minimum distortion is found at cell occupancies near 1. In addition, in the case of carbon dioxide hydrates, a complex behavior is observed due to the partial occupancy of small cavities by guest CO2 molecules. By relating lattice distortion with hydrate stability, phase diagrams can be calculated which are in qualitative agreement with experimental diagrams and with results of more complex simulation methods.
Fil: Longone, Pablo Jesus. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina. Universidad Nacional de San Luis; Argentina
Fil: Martin, A.. Universidad de Valladolid; España
Fil: Ramirez Pastor, Antonio Jose. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina. Universidad Nacional de San Luis; Argentina
Materia
Clathrate Hydrates
Lattice-Gas Model
Monte Carlo Simulations
Methane
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/14207
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/14207
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Stability and cell distortion of sI clathrate hydrates of methane and carbon dioxide: A 2D lattice-gas model studyLongone, Pablo JesusMartin, A.Ramirez Pastor, Antonio JoseClathrate HydratesLattice-Gas ModelMonte Carlo SimulationsMethanehttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Thermodynamic models of the stability of clathrate hydrates are important for different applications such as the storage, separation and transport of gases. The development of improved models relies on a better understanding of the relationships between the macroscopic stability of clathrate hydrates and their structure. In particular, lattice distortion is an important parameter that is difficult to incorporate in thermodynamic models of clathrate hydrates. In this work, a 2D lattice-gas model has been applied for the first time for the study of the stability and lattice distortion of sI clathrate hydrates of methane and carbon dioxide. Results show a direct relationship between cell distortion and cell occupancy: the minimum distortion is found at cell occupancies near 1. In addition, in the case of carbon dioxide hydrates, a complex behavior is observed due to the partial occupancy of small cavities by guest CO2 molecules. By relating lattice distortion with hydrate stability, phase diagrams can be calculated which are in qualitative agreement with experimental diagrams and with results of more complex simulation methods.Fil: Longone, Pablo Jesus. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina. Universidad Nacional de San Luis; ArgentinaFil: Martin, A.. Universidad de Valladolid; EspañaFil: Ramirez Pastor, Antonio Jose. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina. Universidad Nacional de San Luis; ArgentinaElsevier2015-09info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/14207Longone, Pablo Jesus; Martin, A.; Ramirez Pastor, Antonio Jose; Stability and cell distortion of sI clathrate hydrates of methane and carbon dioxide: A 2D lattice-gas model study; Elsevier; Fluid Phase Equilibria; 402; 9-2015; 30-370378-3812enginfo:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0378381215002885#info:eu-repo/semantics/altIdentifier/doi/10.1016/j.fluid.2015.05.035info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:53:12Zoai:ri.conicet.gov.ar:11336/14207instacron: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 09:53:12.828CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Stability and cell distortion of sI clathrate hydrates of methane and carbon dioxide: A 2D lattice-gas model study
title Stability and cell distortion of sI clathrate hydrates of methane and carbon dioxide: A 2D lattice-gas model study
spellingShingle Stability and cell distortion of sI clathrate hydrates of methane and carbon dioxide: A 2D lattice-gas model study
Longone, Pablo Jesus
Clathrate Hydrates
Lattice-Gas Model
Monte Carlo Simulations
Methane
title_short Stability and cell distortion of sI clathrate hydrates of methane and carbon dioxide: A 2D lattice-gas model study
title_full Stability and cell distortion of sI clathrate hydrates of methane and carbon dioxide: A 2D lattice-gas model study
title_fullStr Stability and cell distortion of sI clathrate hydrates of methane and carbon dioxide: A 2D lattice-gas model study
title_full_unstemmed Stability and cell distortion of sI clathrate hydrates of methane and carbon dioxide: A 2D lattice-gas model study
title_sort Stability and cell distortion of sI clathrate hydrates of methane and carbon dioxide: A 2D lattice-gas model study
dc.creator.none.fl_str_mv Longone, Pablo Jesus
Martin, A.
Ramirez Pastor, Antonio Jose
author Longone, Pablo Jesus
author_facet Longone, Pablo Jesus
Martin, A.
Ramirez Pastor, Antonio Jose
author_role author
author2 Martin, A.
Ramirez Pastor, Antonio Jose
author2_role author
author
dc.subject.none.fl_str_mv Clathrate Hydrates
Lattice-Gas Model
Monte Carlo Simulations
Methane
topic Clathrate Hydrates
Lattice-Gas Model
Monte Carlo Simulations
Methane
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Thermodynamic models of the stability of clathrate hydrates are important for different applications such as the storage, separation and transport of gases. The development of improved models relies on a better understanding of the relationships between the macroscopic stability of clathrate hydrates and their structure. In particular, lattice distortion is an important parameter that is difficult to incorporate in thermodynamic models of clathrate hydrates. In this work, a 2D lattice-gas model has been applied for the first time for the study of the stability and lattice distortion of sI clathrate hydrates of methane and carbon dioxide. Results show a direct relationship between cell distortion and cell occupancy: the minimum distortion is found at cell occupancies near 1. In addition, in the case of carbon dioxide hydrates, a complex behavior is observed due to the partial occupancy of small cavities by guest CO2 molecules. By relating lattice distortion with hydrate stability, phase diagrams can be calculated which are in qualitative agreement with experimental diagrams and with results of more complex simulation methods.
Fil: Longone, Pablo Jesus. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina. Universidad Nacional de San Luis; Argentina
Fil: Martin, A.. Universidad de Valladolid; España
Fil: Ramirez Pastor, Antonio Jose. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina. Universidad Nacional de San Luis; Argentina
description Thermodynamic models of the stability of clathrate hydrates are important for different applications such as the storage, separation and transport of gases. The development of improved models relies on a better understanding of the relationships between the macroscopic stability of clathrate hydrates and their structure. In particular, lattice distortion is an important parameter that is difficult to incorporate in thermodynamic models of clathrate hydrates. In this work, a 2D lattice-gas model has been applied for the first time for the study of the stability and lattice distortion of sI clathrate hydrates of methane and carbon dioxide. Results show a direct relationship between cell distortion and cell occupancy: the minimum distortion is found at cell occupancies near 1. In addition, in the case of carbon dioxide hydrates, a complex behavior is observed due to the partial occupancy of small cavities by guest CO2 molecules. By relating lattice distortion with hydrate stability, phase diagrams can be calculated which are in qualitative agreement with experimental diagrams and with results of more complex simulation methods.
publishDate 2015
dc.date.none.fl_str_mv 2015-09
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/11336/14207
Longone, Pablo Jesus; Martin, A.; Ramirez Pastor, Antonio Jose; Stability and cell distortion of sI clathrate hydrates of methane and carbon dioxide: A 2D lattice-gas model study; Elsevier; Fluid Phase Equilibria; 402; 9-2015; 30-37
0378-3812
url http://hdl.handle.net/11336/14207
identifier_str_mv Longone, Pablo Jesus; Martin, A.; Ramirez Pastor, Antonio Jose; Stability and cell distortion of sI clathrate hydrates of methane and carbon dioxide: A 2D lattice-gas model study; Elsevier; Fluid Phase Equilibria; 402; 9-2015; 30-37
0378-3812
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0378381215002885#
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.fluid.2015.05.035
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
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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