Characterization of the PSD of Activated Carbons by a Heterogeneous Surface Mixed Model

Autores
Alexandre de Oliveira, José Carlos; Soares Maia, Debora Aline; Toso, Juan Pablo; López, Raúl Horacio; Azevedo, G.; Zgrablich, Jorge Andres
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this study, a model is proposed to calculate the Pore Size Distribution (PSD) of microporous activated carbons taking into account the defects as heterogeneity particles in the inner surface of each graphitic slit pore. We particularly examined the effects of surface heterogeneity in the determination of the PSD for a controlled series of microporous carbons prepared from peach stones as the precursor material. In order to obtain the PSDs of the samples, the Heterogeneous Surface Mixed Model (HSMM) on the basis of Grand Canonical Monte Carlo (GCMC) was used to generate simulated isotherms for the adsorption of N2 at 77 K and CO2 at 273 K. These results are compared with different models, like the Quenched Solid Density Functional Theory (QSDFT) and the Non Local Density Functional Theory (NLDFT) in order to check the self-consistency and robustness of the proposed model. It was found that our model is very flexible, allowing for the possibility of changing both the kind of heterogeneity particle and its coverage on the surface.
Fil: Alexandre de Oliveira, José Carlos. Universidad Nacional de San Luis. Facultad de Cs.fisico Matematicas y Naturales. Departamento de Fisica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina
Fil: Soares Maia, Debora Aline. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina. Universidad Nacional de San Luis. Facultad de Cs.fisico Matematicas y Naturales. Departamento de Fisica; Argentina
Fil: Toso, Juan Pablo. Universidad Nacional de San Luis. Facultad de Cs.fisico Matematicas y Naturales. Departamento de Fisica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina
Fil: López, Raúl Horacio. Universidad Nacional de San Luis. Facultad de Cs.fisico Matematicas y Naturales. Departamento de Fisica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina
Fil: Azevedo, G.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina
Fil: Zgrablich, Jorge Andres. Universidad Nacional de San Luis. Facultad de Cs.fisico Matematicas y Naturales. Departamento de Fisica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina
Materia
Pore Size Distribution;
Heterogeneous Surface;
Gcmc Simulations
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:11336/5674
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/5674
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Characterization of the PSD of Activated Carbons by a Heterogeneous Surface Mixed ModelAlexandre de Oliveira, José CarlosSoares Maia, Debora AlineToso, Juan PabloLópez, Raúl HoracioAzevedo, G.Zgrablich, Jorge AndresPore Size Distribution;Heterogeneous Surface;Gcmc Simulationshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1In this study, a model is proposed to calculate the Pore Size Distribution (PSD) of microporous activated carbons taking into account the defects as heterogeneity particles in the inner surface of each graphitic slit pore. We particularly examined the effects of surface heterogeneity in the determination of the PSD for a controlled series of microporous carbons prepared from peach stones as the precursor material. In order to obtain the PSDs of the samples, the Heterogeneous Surface Mixed Model (HSMM) on the basis of Grand Canonical Monte Carlo (GCMC) was used to generate simulated isotherms for the adsorption of N2 at 77 K and CO2 at 273 K. These results are compared with different models, like the Quenched Solid Density Functional Theory (QSDFT) and the Non Local Density Functional Theory (NLDFT) in order to check the self-consistency and robustness of the proposed model. It was found that our model is very flexible, allowing for the possibility of changing both the kind of heterogeneity particle and its coverage on the surface.Fil: Alexandre de Oliveira, José Carlos. Universidad Nacional de San Luis. Facultad de Cs.fisico Matematicas y Naturales. Departamento de Fisica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; ArgentinaFil: Soares Maia, Debora Aline. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina. Universidad Nacional de San Luis. Facultad de Cs.fisico Matematicas y Naturales. Departamento de Fisica; ArgentinaFil: Toso, Juan Pablo. Universidad Nacional de San Luis. Facultad de Cs.fisico Matematicas y Naturales. Departamento de Fisica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; ArgentinaFil: López, Raúl Horacio. Universidad Nacional de San Luis. Facultad de Cs.fisico Matematicas y Naturales. Departamento de Fisica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; ArgentinaFil: Azevedo, G.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; ArgentinaFil: Zgrablich, Jorge Andres. Universidad Nacional de San Luis. Facultad de Cs.fisico Matematicas y Naturales. Departamento de Fisica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; ArgentinaElsevier2013-11info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/5674Alexandre de Oliveira, José Carlos; Soares Maia, Debora Aline; Toso, Juan Pablo; López, Raúl Horacio; Azevedo, G.; et al.; Characterization of the PSD of Activated Carbons by a Heterogeneous Surface Mixed Model; Elsevier; Colloids and Surfaces A: Physicochemical and Engineering Aspects; 437; 11-2013; 69-750927-7757enginfo:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0927775712007868info:eu-repo/semantics/altIdentifier/doi/10.1016/j.colsurfa.2012.11.023info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:40:05Zoai:ri.conicet.gov.ar:11336/5674instacron: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:34982025-09-29 09:40:05.845CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Characterization of the PSD of Activated Carbons by a Heterogeneous Surface Mixed Model
title Characterization of the PSD of Activated Carbons by a Heterogeneous Surface Mixed Model
spellingShingle Characterization of the PSD of Activated Carbons by a Heterogeneous Surface Mixed Model
Alexandre de Oliveira, José Carlos
Pore Size Distribution;
Heterogeneous Surface;
Gcmc Simulations
title_short Characterization of the PSD of Activated Carbons by a Heterogeneous Surface Mixed Model
title_full Characterization of the PSD of Activated Carbons by a Heterogeneous Surface Mixed Model
title_fullStr Characterization of the PSD of Activated Carbons by a Heterogeneous Surface Mixed Model
title_full_unstemmed Characterization of the PSD of Activated Carbons by a Heterogeneous Surface Mixed Model
title_sort Characterization of the PSD of Activated Carbons by a Heterogeneous Surface Mixed Model
dc.creator.none.fl_str_mv Alexandre de Oliveira, José Carlos
Soares Maia, Debora Aline
Toso, Juan Pablo
López, Raúl Horacio
Azevedo, G.
Zgrablich, Jorge Andres
author Alexandre de Oliveira, José Carlos
author_facet Alexandre de Oliveira, José Carlos
Soares Maia, Debora Aline
Toso, Juan Pablo
López, Raúl Horacio
Azevedo, G.
Zgrablich, Jorge Andres
author_role author
author2 Soares Maia, Debora Aline
Toso, Juan Pablo
López, Raúl Horacio
Azevedo, G.
Zgrablich, Jorge Andres
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Pore Size Distribution;
Heterogeneous Surface;
Gcmc Simulations
topic Pore Size Distribution;
Heterogeneous Surface;
Gcmc 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 In this study, a model is proposed to calculate the Pore Size Distribution (PSD) of microporous activated carbons taking into account the defects as heterogeneity particles in the inner surface of each graphitic slit pore. We particularly examined the effects of surface heterogeneity in the determination of the PSD for a controlled series of microporous carbons prepared from peach stones as the precursor material. In order to obtain the PSDs of the samples, the Heterogeneous Surface Mixed Model (HSMM) on the basis of Grand Canonical Monte Carlo (GCMC) was used to generate simulated isotherms for the adsorption of N2 at 77 K and CO2 at 273 K. These results are compared with different models, like the Quenched Solid Density Functional Theory (QSDFT) and the Non Local Density Functional Theory (NLDFT) in order to check the self-consistency and robustness of the proposed model. It was found that our model is very flexible, allowing for the possibility of changing both the kind of heterogeneity particle and its coverage on the surface.
Fil: Alexandre de Oliveira, José Carlos. Universidad Nacional de San Luis. Facultad de Cs.fisico Matematicas y Naturales. Departamento de Fisica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina
Fil: Soares Maia, Debora Aline. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina. Universidad Nacional de San Luis. Facultad de Cs.fisico Matematicas y Naturales. Departamento de Fisica; Argentina
Fil: Toso, Juan Pablo. Universidad Nacional de San Luis. Facultad de Cs.fisico Matematicas y Naturales. Departamento de Fisica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina
Fil: López, Raúl Horacio. Universidad Nacional de San Luis. Facultad de Cs.fisico Matematicas y Naturales. Departamento de Fisica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina
Fil: Azevedo, G.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina
Fil: Zgrablich, Jorge Andres. Universidad Nacional de San Luis. Facultad de Cs.fisico Matematicas y Naturales. Departamento de Fisica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina
description In this study, a model is proposed to calculate the Pore Size Distribution (PSD) of microporous activated carbons taking into account the defects as heterogeneity particles in the inner surface of each graphitic slit pore. We particularly examined the effects of surface heterogeneity in the determination of the PSD for a controlled series of microporous carbons prepared from peach stones as the precursor material. In order to obtain the PSDs of the samples, the Heterogeneous Surface Mixed Model (HSMM) on the basis of Grand Canonical Monte Carlo (GCMC) was used to generate simulated isotherms for the adsorption of N2 at 77 K and CO2 at 273 K. These results are compared with different models, like the Quenched Solid Density Functional Theory (QSDFT) and the Non Local Density Functional Theory (NLDFT) in order to check the self-consistency and robustness of the proposed model. It was found that our model is very flexible, allowing for the possibility of changing both the kind of heterogeneity particle and its coverage on the surface.
publishDate 2013
dc.date.none.fl_str_mv 2013-11
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/11336/5674
Alexandre de Oliveira, José Carlos; Soares Maia, Debora Aline; Toso, Juan Pablo; López, Raúl Horacio; Azevedo, G.; et al.; Characterization of the PSD of Activated Carbons by a Heterogeneous Surface Mixed Model; Elsevier; Colloids and Surfaces A: Physicochemical and Engineering Aspects; 437; 11-2013; 69-75
0927-7757
url http://hdl.handle.net/11336/5674
identifier_str_mv Alexandre de Oliveira, José Carlos; Soares Maia, Debora Aline; Toso, Juan Pablo; López, Raúl Horacio; Azevedo, G.; et al.; Characterization of the PSD of Activated Carbons by a Heterogeneous Surface Mixed Model; Elsevier; Colloids and Surfaces A: Physicochemical and Engineering Aspects; 437; 11-2013; 69-75
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/S0927775712007868
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.colsurfa.2012.11.023
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
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 13.070432

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