Molecular simulation of collection of methane isotherms in carbon material using all-atom and united atom models

Autores
Lucena, Sebastião M. P.; Frutuoso, Luis F. A.; Silvino, Pedro F. G.; Azevedo, Diana C. S,; Toso, J. P.; Zgrablich, Jorge Andres; Cavalcante Jr, Célio L.
Año de publicación
2010
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this study the performances of all-atom (AA) and united atom (UA) models (fitted and unfitted) of the methane molecule are evaluated for the description of adsorption isotherms on graphite surfaces and in a collection of graphitic slit pores. We simulated collections of isotherms using the grand canonical Monte Carlo method with an all-atom model and adjusted united atom models in graphene layers made up of discrete atoms of carbon. The collections of isotherms are used to determine the pore size distribution (PSD) of four activated carbon samples. We also investigated the sensitivity of the system to the cutoff and solid–fluid standard parameterization. It was found that the simulated AA model isotherm shape on the graphite surface is much more similar to the experimental data than the UA model isotherm. The cutoff had little influence on isotherm and different solid–fluid standard parameterizations change the PSD. We also found that despite presenting similar fitting with the experimental isotherms, the models presented distinct PSDs. The unfitted united atom model (UA1) suggested less plausible PSDs, while the all-atom (AA) and the fitted united atom model (UA2) model provided apparently more realistic estimates of the internal structure of microporous carbons.
Fil: Lucena, Sebastião M. P.. Universidade Estadual Do Ceara; Brasil
Fil: Frutuoso, Luis F. A.. Universidade Estadual Do Ceara; Brasil
Fil: Silvino, Pedro F. G.. Universidade Estadual Do Ceara; Brasil
Fil: Azevedo, Diana C. S,. Universidade Estadual Do Ceara; Brasil
Fil: Toso, J. P.. Universidad Nacional de San Luis. Laboratorio de Ciencias de Superficies y Medios Porosos; Argentina
Fil: Zgrablich, Jorge Andres. Universidad Nacional de San Luis. Laboratorio de Ciencias de Superficies y Medios Porosos; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis; Argentina
Fil: Cavalcante Jr, Célio L.. Universidade Estadual Do Ceara; Brasil
Materia
Methane
Adsorption
All-Atom Model
Activated Carbon
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:11336/13979
Acceder
id CONICETDig_2925a6ea1231cb94e58df6f25c9a26f0
oai_identifier_str oai:ri.conicet.gov.ar:11336/13979
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Molecular simulation of collection of methane isotherms in carbon material using all-atom and united atom modelsLucena, Sebastião M. P.Frutuoso, Luis F. A.Silvino, Pedro F. G.Azevedo, Diana C. S,Toso, J. P.Zgrablich, Jorge AndresCavalcante Jr, Célio L.MethaneAdsorptionAll-Atom ModelActivated Carbonhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1In this study the performances of all-atom (AA) and united atom (UA) models (fitted and unfitted) of the methane molecule are evaluated for the description of adsorption isotherms on graphite surfaces and in a collection of graphitic slit pores. We simulated collections of isotherms using the grand canonical Monte Carlo method with an all-atom model and adjusted united atom models in graphene layers made up of discrete atoms of carbon. The collections of isotherms are used to determine the pore size distribution (PSD) of four activated carbon samples. We also investigated the sensitivity of the system to the cutoff and solid–fluid standard parameterization. It was found that the simulated AA model isotherm shape on the graphite surface is much more similar to the experimental data than the UA model isotherm. The cutoff had little influence on isotherm and different solid–fluid standard parameterizations change the PSD. We also found that despite presenting similar fitting with the experimental isotherms, the models presented distinct PSDs. The unfitted united atom model (UA1) suggested less plausible PSDs, while the all-atom (AA) and the fitted united atom model (UA2) model provided apparently more realistic estimates of the internal structure of microporous carbons.Fil: Lucena, Sebastião M. P.. Universidade Estadual Do Ceara; BrasilFil: Frutuoso, Luis F. A.. Universidade Estadual Do Ceara; BrasilFil: Silvino, Pedro F. G.. Universidade Estadual Do Ceara; BrasilFil: Azevedo, Diana C. S,. Universidade Estadual Do Ceara; BrasilFil: Toso, J. P.. Universidad Nacional de San Luis. Laboratorio de Ciencias de Superficies y Medios Porosos; ArgentinaFil: Zgrablich, Jorge Andres. Universidad Nacional de San Luis. Laboratorio de Ciencias de Superficies y Medios Porosos; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis; ArgentinaFil: Cavalcante Jr, Célio L.. Universidade Estadual Do Ceara; BrasilElsevier Science2010-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/13979Lucena, Sebastião M. P.; Frutuoso, Luis F. A.; Silvino, Pedro F. G.; Azevedo, Diana C. S,; Toso, J. P.; et al.; Molecular simulation of collection of methane isotherms in carbon material using all-atom and united atom models; Elsevier Science; Colloids And Surfaces A: Physicochemical And Engineering Aspects; 357; 1-3; 3-2010; 53-600927-7757enginfo:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0927775709007250info:eu-repo/semantics/altIdentifier/url/http://dx.doi.org/10.1016/j.colsurfa.2009.12.015info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-11-12T09:42:04Zoai:ri.conicet.gov.ar:11336/13979instacron: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:34982025-11-12 09:42:04.564CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Molecular simulation of collection of methane isotherms in carbon material using all-atom and united atom models
title Molecular simulation of collection of methane isotherms in carbon material using all-atom and united atom models
spellingShingle Molecular simulation of collection of methane isotherms in carbon material using all-atom and united atom models
Lucena, Sebastião M. P.
Methane
Adsorption
All-Atom Model
Activated Carbon
title_short Molecular simulation of collection of methane isotherms in carbon material using all-atom and united atom models
title_full Molecular simulation of collection of methane isotherms in carbon material using all-atom and united atom models
title_fullStr Molecular simulation of collection of methane isotherms in carbon material using all-atom and united atom models
title_full_unstemmed Molecular simulation of collection of methane isotherms in carbon material using all-atom and united atom models
title_sort Molecular simulation of collection of methane isotherms in carbon material using all-atom and united atom models
dc.creator.none.fl_str_mv Lucena, Sebastião M. P.
Frutuoso, Luis F. A.
Silvino, Pedro F. G.
Azevedo, Diana C. S,
Toso, J. P.
Zgrablich, Jorge Andres
Cavalcante Jr, Célio L.
author Lucena, Sebastião M. P.
author_facet Lucena, Sebastião M. P.
Frutuoso, Luis F. A.
Silvino, Pedro F. G.
Azevedo, Diana C. S,
Toso, J. P.
Zgrablich, Jorge Andres
Cavalcante Jr, Célio L.
author_role author
author2 Frutuoso, Luis F. A.
Silvino, Pedro F. G.
Azevedo, Diana C. S,
Toso, J. P.
Zgrablich, Jorge Andres
Cavalcante Jr, Célio L.
author2_role author
author
author
author
author
author
dc.subject.none.fl_str_mv Methane
Adsorption
All-Atom Model
Activated Carbon
topic Methane
Adsorption
All-Atom Model
Activated Carbon
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 study the performances of all-atom (AA) and united atom (UA) models (fitted and unfitted) of the methane molecule are evaluated for the description of adsorption isotherms on graphite surfaces and in a collection of graphitic slit pores. We simulated collections of isotherms using the grand canonical Monte Carlo method with an all-atom model and adjusted united atom models in graphene layers made up of discrete atoms of carbon. The collections of isotherms are used to determine the pore size distribution (PSD) of four activated carbon samples. We also investigated the sensitivity of the system to the cutoff and solid–fluid standard parameterization. It was found that the simulated AA model isotherm shape on the graphite surface is much more similar to the experimental data than the UA model isotherm. The cutoff had little influence on isotherm and different solid–fluid standard parameterizations change the PSD. We also found that despite presenting similar fitting with the experimental isotherms, the models presented distinct PSDs. The unfitted united atom model (UA1) suggested less plausible PSDs, while the all-atom (AA) and the fitted united atom model (UA2) model provided apparently more realistic estimates of the internal structure of microporous carbons.
Fil: Lucena, Sebastião M. P.. Universidade Estadual Do Ceara; Brasil
Fil: Frutuoso, Luis F. A.. Universidade Estadual Do Ceara; Brasil
Fil: Silvino, Pedro F. G.. Universidade Estadual Do Ceara; Brasil
Fil: Azevedo, Diana C. S,. Universidade Estadual Do Ceara; Brasil
Fil: Toso, J. P.. Universidad Nacional de San Luis. Laboratorio de Ciencias de Superficies y Medios Porosos; Argentina
Fil: Zgrablich, Jorge Andres. Universidad Nacional de San Luis. Laboratorio de Ciencias de Superficies y Medios Porosos; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis; Argentina
Fil: Cavalcante Jr, Célio L.. Universidade Estadual Do Ceara; Brasil
description In this study the performances of all-atom (AA) and united atom (UA) models (fitted and unfitted) of the methane molecule are evaluated for the description of adsorption isotherms on graphite surfaces and in a collection of graphitic slit pores. We simulated collections of isotherms using the grand canonical Monte Carlo method with an all-atom model and adjusted united atom models in graphene layers made up of discrete atoms of carbon. The collections of isotherms are used to determine the pore size distribution (PSD) of four activated carbon samples. We also investigated the sensitivity of the system to the cutoff and solid–fluid standard parameterization. It was found that the simulated AA model isotherm shape on the graphite surface is much more similar to the experimental data than the UA model isotherm. The cutoff had little influence on isotherm and different solid–fluid standard parameterizations change the PSD. We also found that despite presenting similar fitting with the experimental isotherms, the models presented distinct PSDs. The unfitted united atom model (UA1) suggested less plausible PSDs, while the all-atom (AA) and the fitted united atom model (UA2) model provided apparently more realistic estimates of the internal structure of microporous carbons.
publishDate 2010
dc.date.none.fl_str_mv 2010-03
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/11336/13979
Lucena, Sebastião M. P.; Frutuoso, Luis F. A.; Silvino, Pedro F. G.; Azevedo, Diana C. S,; Toso, J. P.; et al.; Molecular simulation of collection of methane isotherms in carbon material using all-atom and united atom models; Elsevier Science; Colloids And Surfaces A: Physicochemical And Engineering Aspects; 357; 1-3; 3-2010; 53-60
0927-7757
url http://hdl.handle.net/11336/13979
identifier_str_mv Lucena, Sebastião M. P.; Frutuoso, Luis F. A.; Silvino, Pedro F. G.; Azevedo, Diana C. S,; Toso, J. P.; et al.; Molecular simulation of collection of methane isotherms in carbon material using all-atom and united atom models; Elsevier Science; Colloids And Surfaces A: Physicochemical And Engineering Aspects; 357; 1-3; 3-2010; 53-60
0927-7757
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/S0927775709007250
info:eu-repo/semantics/altIdentifier/url/http://dx.doi.org/10.1016/j.colsurfa.2009.12.015
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
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 12.976206

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