Lattice-gas Monte Carlo study of sI clathrate hydrates of ethylene: Stability analysis and cell distortion

Autores
Longone, Pablo Jesus; Martín, Ángel; Ramirez Pastor, Antonio Jose
Año de publicación
2020
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this paper, a two-dimensional lattice-gas model is applied to study the stability and lattice distortion of sI clathrate hydrates of ethylene. Two levels of approximation are considered for the lateral interactions between the adsorbed molecules. By using Monte Carlo simulations, adsorption isotherm (coverage of the cavities as a function of the chemical potential), degree of deformation of the sI structure, and free energy of the adsorbed phase are obtained. A direct relationship between cell distortion and cell occupancy is observed. In addition, the minimum distortion coincides with the minimum value of the free energy. Accordingly, the stability phase diagram can be calculated from the values of the chemical potential at the minimum deformation. The obtained results indicate that the most stable condition of the system occurs for values of the cavity density ranging between 0.35 and 0.4. Finally, MC results are compared with data from experiments and more complex simulations.
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: Martín, Ángel. Universidad de Valladolid; España
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
LATTICE-GAS MODEL MONTE CARLO SIMULATIONS ETHYLENE
Nivel de accesibilidad
acceso embargado
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:11336/117037
Acceder
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Lattice-gas Monte Carlo study of sI clathrate hydrates of ethylene: Stability analysis and cell distortionLongone, Pablo JesusMartín, ÁngelRamirez Pastor, Antonio JoseCLATHRATE HYDRATESLATTICE-GAS MODEL MONTE CARLO SIMULATIONS ETHYLENEhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1In this paper, a two-dimensional lattice-gas model is applied to study the stability and lattice distortion of sI clathrate hydrates of ethylene. Two levels of approximation are considered for the lateral interactions between the adsorbed molecules. By using Monte Carlo simulations, adsorption isotherm (coverage of the cavities as a function of the chemical potential), degree of deformation of the sI structure, and free energy of the adsorbed phase are obtained. A direct relationship between cell distortion and cell occupancy is observed. In addition, the minimum distortion coincides with the minimum value of the free energy. Accordingly, the stability phase diagram can be calculated from the values of the chemical potential at the minimum deformation. The obtained results indicate that the most stable condition of the system occurs for values of the cavity density ranging between 0.35 and 0.4. Finally, MC results are compared with data from experiments and more complex simulations.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: Martín, Ángel. Universidad de Valladolid; EspañaFil: 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 Science2020-10-15info:eu-repo/date/embargoEnd/2021-04-15info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/117037Longone, Pablo Jesus; Martín, Ángel; Ramirez Pastor, Antonio Jose; Lattice-gas Monte Carlo study of sI clathrate hydrates of ethylene: Stability analysis and cell distortion; Elsevier Science; Fluid Phase Equilibria; 521; 15-10-2020; 1-31; 1127390378-3812CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0378381220302867info:eu-repo/semantics/altIdentifier/doi/10.1016/j.fluid.2020.112739info:eu-repo/semantics/embargoedAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:01:07Zoai:ri.conicet.gov.ar:11336/117037instacron: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 10:01:07.875CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Lattice-gas Monte Carlo study of sI clathrate hydrates of ethylene: Stability analysis and cell distortion
title Lattice-gas Monte Carlo study of sI clathrate hydrates of ethylene: Stability analysis and cell distortion
spellingShingle Lattice-gas Monte Carlo study of sI clathrate hydrates of ethylene: Stability analysis and cell distortion
Longone, Pablo Jesus
CLATHRATE HYDRATES
LATTICE-GAS MODEL MONTE CARLO SIMULATIONS ETHYLENE
title_short Lattice-gas Monte Carlo study of sI clathrate hydrates of ethylene: Stability analysis and cell distortion
title_full Lattice-gas Monte Carlo study of sI clathrate hydrates of ethylene: Stability analysis and cell distortion
title_fullStr Lattice-gas Monte Carlo study of sI clathrate hydrates of ethylene: Stability analysis and cell distortion
title_full_unstemmed Lattice-gas Monte Carlo study of sI clathrate hydrates of ethylene: Stability analysis and cell distortion
title_sort Lattice-gas Monte Carlo study of sI clathrate hydrates of ethylene: Stability analysis and cell distortion
dc.creator.none.fl_str_mv Longone, Pablo Jesus
Martín, Ángel
Ramirez Pastor, Antonio Jose
author Longone, Pablo Jesus
author_facet Longone, Pablo Jesus
Martín, Ángel
Ramirez Pastor, Antonio Jose
author_role author
author2 Martín, Ángel
Ramirez Pastor, Antonio Jose
author2_role author
author
dc.subject.none.fl_str_mv CLATHRATE HYDRATES
LATTICE-GAS MODEL MONTE CARLO SIMULATIONS ETHYLENE
topic CLATHRATE HYDRATES
LATTICE-GAS MODEL MONTE CARLO SIMULATIONS ETHYLENE
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv In this paper, a two-dimensional lattice-gas model is applied to study the stability and lattice distortion of sI clathrate hydrates of ethylene. Two levels of approximation are considered for the lateral interactions between the adsorbed molecules. By using Monte Carlo simulations, adsorption isotherm (coverage of the cavities as a function of the chemical potential), degree of deformation of the sI structure, and free energy of the adsorbed phase are obtained. A direct relationship between cell distortion and cell occupancy is observed. In addition, the minimum distortion coincides with the minimum value of the free energy. Accordingly, the stability phase diagram can be calculated from the values of the chemical potential at the minimum deformation. The obtained results indicate that the most stable condition of the system occurs for values of the cavity density ranging between 0.35 and 0.4. Finally, MC results are compared with data from experiments and more complex simulations.
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: Martín, Ángel. Universidad de Valladolid; España
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 In this paper, a two-dimensional lattice-gas model is applied to study the stability and lattice distortion of sI clathrate hydrates of ethylene. Two levels of approximation are considered for the lateral interactions between the adsorbed molecules. By using Monte Carlo simulations, adsorption isotherm (coverage of the cavities as a function of the chemical potential), degree of deformation of the sI structure, and free energy of the adsorbed phase are obtained. A direct relationship between cell distortion and cell occupancy is observed. In addition, the minimum distortion coincides with the minimum value of the free energy. Accordingly, the stability phase diagram can be calculated from the values of the chemical potential at the minimum deformation. The obtained results indicate that the most stable condition of the system occurs for values of the cavity density ranging between 0.35 and 0.4. Finally, MC results are compared with data from experiments and more complex simulations.
publishDate 2020
dc.date.none.fl_str_mv 2020-10-15
info:eu-repo/date/embargoEnd/2021-04-15
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/11336/117037
Longone, Pablo Jesus; Martín, Ángel; Ramirez Pastor, Antonio Jose; Lattice-gas Monte Carlo study of sI clathrate hydrates of ethylene: Stability analysis and cell distortion; Elsevier Science; Fluid Phase Equilibria; 521; 15-10-2020; 1-31; 112739
0378-3812
CONICET Digital
CONICET
url http://hdl.handle.net/11336/117037
identifier_str_mv Longone, Pablo Jesus; Martín, Ángel; Ramirez Pastor, Antonio Jose; Lattice-gas Monte Carlo study of sI clathrate hydrates of ethylene: Stability analysis and cell distortion; Elsevier Science; Fluid Phase Equilibria; 521; 15-10-2020; 1-31; 112739
0378-3812
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://www.sciencedirect.com/science/article/abs/pii/S0378381220302867
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.fluid.2020.112739
dc.rights.none.fl_str_mv info:eu-repo/semantics/embargoedAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv embargoedAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv 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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