Monte carlo simulation strategies for predicting CO 2/CH 4 adsorption onto activated carbons from pure gas isotherms

Autores
de Oliveira, José C. A.; Rios, Rafael B.; López, Raúl Horacio; Peixoto, Hugo R.; Cornette, Valeria Cecilia; Torres, A. Eurico B.; Calvalcante Jr., Célio L.; Zgrablich, Jorge Andres
Año de publicación
2011
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The problem of predicting the adsorptive properties of activated carbon (AC) towards a mixture of gases from the simple knowledge of the adsorption properties of the pure components is addressed, with special reference to the CO2/CH4 mixture. The adsorption process for the pure gases and their mixtures was simulated using the Grand Canonical Monte Carlo (GCMC) method and the calculations were then used to analyze experimental isotherms for the pure gases and for mixtures with different molar fractions in the gaseous phase. It was shown that the pore-size distributions (PSDs) “sensed” by each of the pure probe gases was different one from the other and also from the PSDs “seen” by the mixture. A mixing rule for combining the PSDs corresponding to the pure gases is proposed for obtaining predictions regarding the adsorption of the corresponding mixtures, which are then compared with those arising from the classical IAST approximation. For this purpose, selectivity curves for CO2 relative to CH4 have been calculated and compared with experimental values. It was concluded that, for the adsorbate/adsorbent system under study, the proposed GCMC mixed model was capable of predicting the binary adsorption equilibrium, and especially the selectivity, more accurately than the IAST.
Fil: de Oliveira, José C. A.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina. Universidad Nacional de San Luis; Argentina
Fil: Rios, Rafael B.. Universidade Federal do Ceará; Brasil
Fil: López, Raúl Horacio. Universidad Nacional de San Luis; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina
Fil: Peixoto, Hugo R.. Universidade Federal do Ceará; Brasil
Fil: Cornette, Valeria Cecilia. Universidad Nacional de San Luis; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina
Fil: Torres, A. Eurico B.. Universidade Federal do Ceará; Brasil
Fil: Calvalcante Jr., Célio L.. Universidade Federal do Ceará; Brasil
Fil: Zgrablich, Jorge Andres. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina. Universidad Nacional de San Luis; Argentina
Materia
ACTIVATED CARBON
ADSORPTION
ISOTHERMS
MONTE CARLO METHODS
Nivel de accesibilidad
acceso abierto
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:11336/14081
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/14081
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Monte carlo simulation strategies for predicting CO 2/CH 4 adsorption onto activated carbons from pure gas isothermsde Oliveira, José C. A.Rios, Rafael B.López, Raúl HoracioPeixoto, Hugo R.Cornette, Valeria CeciliaTorres, A. Eurico B.Calvalcante Jr., Célio L.Zgrablich, Jorge AndresACTIVATED CARBONADSORPTIONISOTHERMSMONTE CARLO METHODShttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The problem of predicting the adsorptive properties of activated carbon (AC) towards a mixture of gases from the simple knowledge of the adsorption properties of the pure components is addressed, with special reference to the CO2/CH4 mixture. The adsorption process for the pure gases and their mixtures was simulated using the Grand Canonical Monte Carlo (GCMC) method and the calculations were then used to analyze experimental isotherms for the pure gases and for mixtures with different molar fractions in the gaseous phase. It was shown that the pore-size distributions (PSDs) “sensed” by each of the pure probe gases was different one from the other and also from the PSDs “seen” by the mixture. A mixing rule for combining the PSDs corresponding to the pure gases is proposed for obtaining predictions regarding the adsorption of the corresponding mixtures, which are then compared with those arising from the classical IAST approximation. For this purpose, selectivity curves for CO2 relative to CH4 have been calculated and compared with experimental values. It was concluded that, for the adsorbate/adsorbent system under study, the proposed GCMC mixed model was capable of predicting the binary adsorption equilibrium, and especially the selectivity, more accurately than the IAST.Fil: de Oliveira, José C. A.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina. Universidad Nacional de San Luis; ArgentinaFil: Rios, Rafael B.. Universidade Federal do Ceará; BrasilFil: López, Raúl Horacio. Universidad Nacional de San Luis; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; ArgentinaFil: Peixoto, Hugo R.. Universidade Federal do Ceará; BrasilFil: Cornette, Valeria Cecilia. Universidad Nacional de San Luis; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; ArgentinaFil: Torres, A. Eurico B.. Universidade Federal do Ceará; BrasilFil: Calvalcante Jr., Célio L.. Universidade Federal do Ceará; BrasilFil: Zgrablich, Jorge Andres. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina. Universidad Nacional de San Luis; ArgentinaSage Publications2011-07info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/14081de Oliveira, José C. A.; Rios, Rafael B.; López, Raúl Horacio; Peixoto, Hugo R.; Cornette, Valeria Cecilia; et al.; Monte carlo simulation strategies for predicting CO 2/CH 4 adsorption onto activated carbons from pure gas isotherms; Sage Publications; Adsorption Science & Technology; 29; 7; 7-2011; 651-6610263-6174enginfo:eu-repo/semantics/altIdentifier/url/http://journals.sagepub.com/doi/10.1260/0263-6174.29.7.651info:eu-repo/semantics/altIdentifier/doi/10.1260/0263-6174.29.7.651info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:40:47Zoai:ri.conicet.gov.ar:11336/14081instacron: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 10:40:47.735CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Monte carlo simulation strategies for predicting CO 2/CH 4 adsorption onto activated carbons from pure gas isotherms
title Monte carlo simulation strategies for predicting CO 2/CH 4 adsorption onto activated carbons from pure gas isotherms
spellingShingle Monte carlo simulation strategies for predicting CO 2/CH 4 adsorption onto activated carbons from pure gas isotherms
de Oliveira, José C. A.
ACTIVATED CARBON
ADSORPTION
ISOTHERMS
MONTE CARLO METHODS
title_short Monte carlo simulation strategies for predicting CO 2/CH 4 adsorption onto activated carbons from pure gas isotherms
title_full Monte carlo simulation strategies for predicting CO 2/CH 4 adsorption onto activated carbons from pure gas isotherms
title_fullStr Monte carlo simulation strategies for predicting CO 2/CH 4 adsorption onto activated carbons from pure gas isotherms
title_full_unstemmed Monte carlo simulation strategies for predicting CO 2/CH 4 adsorption onto activated carbons from pure gas isotherms
title_sort Monte carlo simulation strategies for predicting CO 2/CH 4 adsorption onto activated carbons from pure gas isotherms
dc.creator.none.fl_str_mv de Oliveira, José C. A.
Rios, Rafael B.
López, Raúl Horacio
Peixoto, Hugo R.
Cornette, Valeria Cecilia
Torres, A. Eurico B.
Calvalcante Jr., Célio L.
Zgrablich, Jorge Andres
author de Oliveira, José C. A.
author_facet de Oliveira, José C. A.
Rios, Rafael B.
López, Raúl Horacio
Peixoto, Hugo R.
Cornette, Valeria Cecilia
Torres, A. Eurico B.
Calvalcante Jr., Célio L.
Zgrablich, Jorge Andres
author_role author
author2 Rios, Rafael B.
López, Raúl Horacio
Peixoto, Hugo R.
Cornette, Valeria Cecilia
Torres, A. Eurico B.
Calvalcante Jr., Célio L.
Zgrablich, Jorge Andres
author2_role author
author
author
author
author
author
author
dc.subject.none.fl_str_mv ACTIVATED CARBON
ADSORPTION
ISOTHERMS
MONTE CARLO METHODS
topic ACTIVATED CARBON
ADSORPTION
ISOTHERMS
MONTE CARLO METHODS
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The problem of predicting the adsorptive properties of activated carbon (AC) towards a mixture of gases from the simple knowledge of the adsorption properties of the pure components is addressed, with special reference to the CO2/CH4 mixture. The adsorption process for the pure gases and their mixtures was simulated using the Grand Canonical Monte Carlo (GCMC) method and the calculations were then used to analyze experimental isotherms for the pure gases and for mixtures with different molar fractions in the gaseous phase. It was shown that the pore-size distributions (PSDs) “sensed” by each of the pure probe gases was different one from the other and also from the PSDs “seen” by the mixture. A mixing rule for combining the PSDs corresponding to the pure gases is proposed for obtaining predictions regarding the adsorption of the corresponding mixtures, which are then compared with those arising from the classical IAST approximation. For this purpose, selectivity curves for CO2 relative to CH4 have been calculated and compared with experimental values. It was concluded that, for the adsorbate/adsorbent system under study, the proposed GCMC mixed model was capable of predicting the binary adsorption equilibrium, and especially the selectivity, more accurately than the IAST.
Fil: de Oliveira, José C. A.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina. Universidad Nacional de San Luis; Argentina
Fil: Rios, Rafael B.. Universidade Federal do Ceará; Brasil
Fil: López, Raúl Horacio. Universidad Nacional de San Luis; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina
Fil: Peixoto, Hugo R.. Universidade Federal do Ceará; Brasil
Fil: Cornette, Valeria Cecilia. Universidad Nacional de San Luis; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina
Fil: Torres, A. Eurico B.. Universidade Federal do Ceará; Brasil
Fil: Calvalcante Jr., Célio L.. Universidade Federal do Ceará; Brasil
Fil: Zgrablich, Jorge Andres. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina. Universidad Nacional de San Luis; Argentina
description The problem of predicting the adsorptive properties of activated carbon (AC) towards a mixture of gases from the simple knowledge of the adsorption properties of the pure components is addressed, with special reference to the CO2/CH4 mixture. The adsorption process for the pure gases and their mixtures was simulated using the Grand Canonical Monte Carlo (GCMC) method and the calculations were then used to analyze experimental isotherms for the pure gases and for mixtures with different molar fractions in the gaseous phase. It was shown that the pore-size distributions (PSDs) “sensed” by each of the pure probe gases was different one from the other and also from the PSDs “seen” by the mixture. A mixing rule for combining the PSDs corresponding to the pure gases is proposed for obtaining predictions regarding the adsorption of the corresponding mixtures, which are then compared with those arising from the classical IAST approximation. For this purpose, selectivity curves for CO2 relative to CH4 have been calculated and compared with experimental values. It was concluded that, for the adsorbate/adsorbent system under study, the proposed GCMC mixed model was capable of predicting the binary adsorption equilibrium, and especially the selectivity, more accurately than the IAST.
publishDate 2011
dc.date.none.fl_str_mv 2011-07
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/11336/14081
de Oliveira, José C. A.; Rios, Rafael B.; López, Raúl Horacio; Peixoto, Hugo R.; Cornette, Valeria Cecilia; et al.; Monte carlo simulation strategies for predicting CO 2/CH 4 adsorption onto activated carbons from pure gas isotherms; Sage Publications; Adsorption Science & Technology; 29; 7; 7-2011; 651-661
0263-6174
url http://hdl.handle.net/11336/14081
identifier_str_mv de Oliveira, José C. A.; Rios, Rafael B.; López, Raúl Horacio; Peixoto, Hugo R.; Cornette, Valeria Cecilia; et al.; Monte carlo simulation strategies for predicting CO 2/CH 4 adsorption onto activated carbons from pure gas isotherms; Sage Publications; Adsorption Science & Technology; 29; 7; 7-2011; 651-661
0263-6174
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://journals.sagepub.com/doi/10.1260/0263-6174.29.7.651
info:eu-repo/semantics/altIdentifier/doi/10.1260/0263-6174.29.7.651
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Sage Publications
publisher.none.fl_str_mv Sage Publications
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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