Effects of potential models on nitrogen adsorption on triangular pore: An improved mixed model for energetic characterization of activated carbon

Autores
Delgado Mons, Rodrigo Nahuel; Cornette, Valeria Cecilia; Toso, Juan Pablo; Soares Maia, Debora Aline; López, Raúl Horacio
Año de publicación
2019
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Studies of the importance of shape considering both adsorption molecule and pore geometry were performed by Monte Carlo simulation in grand canonical ensemble (GCMC) for activated carbons (AC). The effects on adsorption capacity and isosteric heat were investigated in different pore sizes using a pseudo-sphere model and a multi-site potential (elongated shape) on triangular-shaped pore. The triangular geometry was considered as a need to allow for the simultaneous interaction of an adsorbed molecule with three graphite walls to account for the high values observed in the isosteric heat of adsorption at low pressures. Kernels of adsorption isotherms were generated by GCMC for different pore sizes considering two potential models for the determination of pore size distribution that allows for the characterization of various micro and mesoporous solids. We propose using a mixed geometry model (slit-triangular) and an elongated molecule potential to characterize activated carbons. The model is used to characterize a family of AC samples both texturally and energetically. The isosteric heat of adsorption was determined from the experimental isotherm by Monte Carlo simulation and the results were contrasted with experimental data obtaining a good agreement. In addition, the work reports the interesting result on the need to use multi-atom potential (together with the mixed model) to predict heat of adsorption values of the order of those reported experimentally.
Fil: Delgado Mons, Rodrigo Nahuel. 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: Cornette, Valeria Cecilia. 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: Toso, Juan Pablo. Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Departamento de Física; Argentina
Fil: Soares Maia, Debora Aline. Universidade Estadual do Ceará; Brasil
Fil: López, Raúl Horacio. 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
ACTIVATED CARBON
ADSORPTION
MIXED GEOMETRY
MOLECULAR SHAPE
MOLECULAR SIMULATION
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:11336/116932
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/116932
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Effects of potential models on nitrogen adsorption on triangular pore: An improved mixed model for energetic characterization of activated carbonDelgado Mons, Rodrigo NahuelCornette, Valeria CeciliaToso, Juan PabloSoares Maia, Debora AlineLópez, Raúl HoracioACTIVATED CARBONADSORPTIONMIXED GEOMETRYMOLECULAR SHAPEMOLECULAR SIMULATIONhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Studies of the importance of shape considering both adsorption molecule and pore geometry were performed by Monte Carlo simulation in grand canonical ensemble (GCMC) for activated carbons (AC). The effects on adsorption capacity and isosteric heat were investigated in different pore sizes using a pseudo-sphere model and a multi-site potential (elongated shape) on triangular-shaped pore. The triangular geometry was considered as a need to allow for the simultaneous interaction of an adsorbed molecule with three graphite walls to account for the high values observed in the isosteric heat of adsorption at low pressures. Kernels of adsorption isotherms were generated by GCMC for different pore sizes considering two potential models for the determination of pore size distribution that allows for the characterization of various micro and mesoporous solids. We propose using a mixed geometry model (slit-triangular) and an elongated molecule potential to characterize activated carbons. The model is used to characterize a family of AC samples both texturally and energetically. The isosteric heat of adsorption was determined from the experimental isotherm by Monte Carlo simulation and the results were contrasted with experimental data obtaining a good agreement. In addition, the work reports the interesting result on the need to use multi-atom potential (together with the mixed model) to predict heat of adsorption values of the order of those reported experimentally.Fil: Delgado Mons, Rodrigo Nahuel. 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: Cornette, Valeria Cecilia. 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: Toso, Juan Pablo. Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Departamento de Física; ArgentinaFil: Soares Maia, Debora Aline. Universidade Estadual do Ceará; BrasilFil: López, Raúl Horacio. 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 Science2019-07info: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/11336/116932Delgado Mons, Rodrigo Nahuel; Cornette, Valeria Cecilia; Toso, Juan Pablo; Soares Maia, Debora Aline; López, Raúl Horacio; Effects of potential models on nitrogen adsorption on triangular pore: An improved mixed model for energetic characterization of activated carbon; Elsevier Science; Applied Surface Science; 481; 7-2019; 1035-10430169-4332CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0169433219305525info:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsusc.2019.02.201info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:27:10Zoai:ri.conicet.gov.ar:11336/116932instacron: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:34982025-10-22 11:27:11.106CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Effects of potential models on nitrogen adsorption on triangular pore: An improved mixed model for energetic characterization of activated carbon
title Effects of potential models on nitrogen adsorption on triangular pore: An improved mixed model for energetic characterization of activated carbon
spellingShingle Effects of potential models on nitrogen adsorption on triangular pore: An improved mixed model for energetic characterization of activated carbon
Delgado Mons, Rodrigo Nahuel
ACTIVATED CARBON
ADSORPTION
MIXED GEOMETRY
MOLECULAR SHAPE
MOLECULAR SIMULATION
title_short Effects of potential models on nitrogen adsorption on triangular pore: An improved mixed model for energetic characterization of activated carbon
title_full Effects of potential models on nitrogen adsorption on triangular pore: An improved mixed model for energetic characterization of activated carbon
title_fullStr Effects of potential models on nitrogen adsorption on triangular pore: An improved mixed model for energetic characterization of activated carbon
title_full_unstemmed Effects of potential models on nitrogen adsorption on triangular pore: An improved mixed model for energetic characterization of activated carbon
title_sort Effects of potential models on nitrogen adsorption on triangular pore: An improved mixed model for energetic characterization of activated carbon
dc.creator.none.fl_str_mv Delgado Mons, Rodrigo Nahuel
Cornette, Valeria Cecilia
Toso, Juan Pablo
Soares Maia, Debora Aline
López, Raúl Horacio
author Delgado Mons, Rodrigo Nahuel
author_facet Delgado Mons, Rodrigo Nahuel
Cornette, Valeria Cecilia
Toso, Juan Pablo
Soares Maia, Debora Aline
López, Raúl Horacio
author_role author
author2 Cornette, Valeria Cecilia
Toso, Juan Pablo
Soares Maia, Debora Aline
López, Raúl Horacio
author2_role author
author
author
author
dc.subject.none.fl_str_mv ACTIVATED CARBON
ADSORPTION
MIXED GEOMETRY
MOLECULAR SHAPE
MOLECULAR SIMULATION
topic ACTIVATED CARBON
ADSORPTION
MIXED GEOMETRY
MOLECULAR SHAPE
MOLECULAR SIMULATION
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Studies of the importance of shape considering both adsorption molecule and pore geometry were performed by Monte Carlo simulation in grand canonical ensemble (GCMC) for activated carbons (AC). The effects on adsorption capacity and isosteric heat were investigated in different pore sizes using a pseudo-sphere model and a multi-site potential (elongated shape) on triangular-shaped pore. The triangular geometry was considered as a need to allow for the simultaneous interaction of an adsorbed molecule with three graphite walls to account for the high values observed in the isosteric heat of adsorption at low pressures. Kernels of adsorption isotherms were generated by GCMC for different pore sizes considering two potential models for the determination of pore size distribution that allows for the characterization of various micro and mesoporous solids. We propose using a mixed geometry model (slit-triangular) and an elongated molecule potential to characterize activated carbons. The model is used to characterize a family of AC samples both texturally and energetically. The isosteric heat of adsorption was determined from the experimental isotherm by Monte Carlo simulation and the results were contrasted with experimental data obtaining a good agreement. In addition, the work reports the interesting result on the need to use multi-atom potential (together with the mixed model) to predict heat of adsorption values of the order of those reported experimentally.
Fil: Delgado Mons, Rodrigo Nahuel. 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: Cornette, Valeria Cecilia. 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: Toso, Juan Pablo. Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Departamento de Física; Argentina
Fil: Soares Maia, Debora Aline. Universidade Estadual do Ceará; Brasil
Fil: López, Raúl Horacio. 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 Studies of the importance of shape considering both adsorption molecule and pore geometry were performed by Monte Carlo simulation in grand canonical ensemble (GCMC) for activated carbons (AC). The effects on adsorption capacity and isosteric heat were investigated in different pore sizes using a pseudo-sphere model and a multi-site potential (elongated shape) on triangular-shaped pore. The triangular geometry was considered as a need to allow for the simultaneous interaction of an adsorbed molecule with three graphite walls to account for the high values observed in the isosteric heat of adsorption at low pressures. Kernels of adsorption isotherms were generated by GCMC for different pore sizes considering two potential models for the determination of pore size distribution that allows for the characterization of various micro and mesoporous solids. We propose using a mixed geometry model (slit-triangular) and an elongated molecule potential to characterize activated carbons. The model is used to characterize a family of AC samples both texturally and energetically. The isosteric heat of adsorption was determined from the experimental isotherm by Monte Carlo simulation and the results were contrasted with experimental data obtaining a good agreement. In addition, the work reports the interesting result on the need to use multi-atom potential (together with the mixed model) to predict heat of adsorption values of the order of those reported experimentally.
publishDate 2019
dc.date.none.fl_str_mv 2019-07
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/11336/116932
Delgado Mons, Rodrigo Nahuel; Cornette, Valeria Cecilia; Toso, Juan Pablo; Soares Maia, Debora Aline; López, Raúl Horacio; Effects of potential models on nitrogen adsorption on triangular pore: An improved mixed model for energetic characterization of activated carbon; Elsevier Science; Applied Surface Science; 481; 7-2019; 1035-1043
0169-4332
CONICET Digital
CONICET
url http://hdl.handle.net/11336/116932
identifier_str_mv Delgado Mons, Rodrigo Nahuel; Cornette, Valeria Cecilia; Toso, Juan Pablo; Soares Maia, Debora Aline; López, Raúl Horacio; Effects of potential models on nitrogen adsorption on triangular pore: An improved mixed model for energetic characterization of activated carbon; Elsevier Science; Applied Surface Science; 481; 7-2019; 1035-1043
0169-4332
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/S0169433219305525
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsusc.2019.02.201
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 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 12.982451

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