Preferential Adsorption in Ethane/Carbon Dioxide Fluid Mixtures Confined within Silica Nanopores

Autores
Elola, Maria Dolores; Rodriguez, Javier
Año de publicación
2019
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Molecular dynamics simulations have been performed to investigate the structural and dynamical properties of fluid ethane confined within cylindrical silica nanopores of 3.8 and 1 nm diameters. Pure ethane and equimolar mixtures of ethane and CO2 were considered for the analysis. Computer simulations were carried out along the supercritical isotherm T = 320 K, exploring densities within the range ρ/ρc = 0.05?2.28. Density profiles along the axial and radial directions of the pore, orientational distribution functions, analysis of interfacial dynamic properties, and estimations of diffusion coefficients are presented. In agreement with experimental data, the results show the formation of a dense adsorption layer, with densities that may be up to 10 times larger than those of the bulk phase, in particular at low densities and under subnanometer confinement. The incorporation of CO2 changes the scenario, leading to preferential adsorption of CO2 over ethane species. The dynamics of ethane also change in mixtures, in agreement with experimental measurements. These changes are manifested by increments in the diffusion coefficients of confined ethane in the presence of CO2. However, in contrast with experimental data, our results for the diffusion coefficients of confined ethane showed a monotonic decreasing behavior with increasing bulk density. Plausible interpretations for this discrepancy are also discussed.
Fil: Elola, Maria Dolores. Comisión Nacional de Energía Atómica. Gerencia del Área de Investigaciones y Aplicaciones no Nucleares. Gerencia de Física (Centro Atómico Constituyentes); Argentina. Comisión Nacional de Energía Atómica. Unidad Ejecutora Instituto de Nanociencia y Nanotecnología. - Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Unidad Ejecutora Instituto de Nanociencia y Nanotecnología; Argentina
Fil: Rodriguez, Javier. Universidad Nacional de San Martín. Escuela de Ciencia y Tecnología; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Área de Investigaciones y Aplicaciones no Nucleares. Gerencia de Física (Centro Atómico Constituyentes); Argentina. Comisión Nacional de Energía Atómica. Unidad Ejecutora Instituto de Nanociencia y Nanotecnología. - Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Unidad Ejecutora Instituto de Nanociencia y Nanotecnología; Argentina
Materia
Nanoconfinamiento
fluidos
dinamica molecular
solvatacion
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
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Acceder
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network_name_str CONICET Digital (CONICET)
spelling Preferential Adsorption in Ethane/Carbon Dioxide Fluid Mixtures Confined within Silica NanoporesElola, Maria DoloresRodriguez, JavierNanoconfinamientofluidosdinamica molecularsolvatacionhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Molecular dynamics simulations have been performed to investigate the structural and dynamical properties of fluid ethane confined within cylindrical silica nanopores of 3.8 and 1 nm diameters. Pure ethane and equimolar mixtures of ethane and CO2 were considered for the analysis. Computer simulations were carried out along the supercritical isotherm T = 320 K, exploring densities within the range ρ/ρc = 0.05?2.28. Density profiles along the axial and radial directions of the pore, orientational distribution functions, analysis of interfacial dynamic properties, and estimations of diffusion coefficients are presented. In agreement with experimental data, the results show the formation of a dense adsorption layer, with densities that may be up to 10 times larger than those of the bulk phase, in particular at low densities and under subnanometer confinement. The incorporation of CO2 changes the scenario, leading to preferential adsorption of CO2 over ethane species. The dynamics of ethane also change in mixtures, in agreement with experimental measurements. These changes are manifested by increments in the diffusion coefficients of confined ethane in the presence of CO2. However, in contrast with experimental data, our results for the diffusion coefficients of confined ethane showed a monotonic decreasing behavior with increasing bulk density. Plausible interpretations for this discrepancy are also discussed.Fil: Elola, Maria Dolores. Comisión Nacional de Energía Atómica. Gerencia del Área de Investigaciones y Aplicaciones no Nucleares. Gerencia de Física (Centro Atómico Constituyentes); Argentina. Comisión Nacional de Energía Atómica. Unidad Ejecutora Instituto de Nanociencia y Nanotecnología. - Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Unidad Ejecutora Instituto de Nanociencia y Nanotecnología; ArgentinaFil: Rodriguez, Javier. Universidad Nacional de San Martín. Escuela de Ciencia y Tecnología; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Área de Investigaciones y Aplicaciones no Nucleares. Gerencia de Física (Centro Atómico Constituyentes); Argentina. Comisión Nacional de Energía Atómica. Unidad Ejecutora Instituto de Nanociencia y Nanotecnología. - Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Unidad Ejecutora Instituto de Nanociencia y Nanotecnología; ArgentinaAmerican Chemical Society2019-12info: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/11336/121809Elola, Maria Dolores; Rodriguez, Javier; Preferential Adsorption in Ethane/Carbon Dioxide Fluid Mixtures Confined within Silica Nanopores; American Chemical Society; Journal of Physical Chemistry C; 123; 51; 12-2019; 30937-309481932-74471932-7455CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/acs.jpcc.9b07969info:eu-repo/semantics/altIdentifier/doi/10.1021/acs.jpcc.9b07969info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:07:23Zoai:ri.conicet.gov.ar:11336/121809instacron: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 10:07:24.005CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Preferential Adsorption in Ethane/Carbon Dioxide Fluid Mixtures Confined within Silica Nanopores
title Preferential Adsorption in Ethane/Carbon Dioxide Fluid Mixtures Confined within Silica Nanopores
spellingShingle Preferential Adsorption in Ethane/Carbon Dioxide Fluid Mixtures Confined within Silica Nanopores
Elola, Maria Dolores
Nanoconfinamiento
fluidos
dinamica molecular
solvatacion
title_short Preferential Adsorption in Ethane/Carbon Dioxide Fluid Mixtures Confined within Silica Nanopores
title_full Preferential Adsorption in Ethane/Carbon Dioxide Fluid Mixtures Confined within Silica Nanopores
title_fullStr Preferential Adsorption in Ethane/Carbon Dioxide Fluid Mixtures Confined within Silica Nanopores
title_full_unstemmed Preferential Adsorption in Ethane/Carbon Dioxide Fluid Mixtures Confined within Silica Nanopores
title_sort Preferential Adsorption in Ethane/Carbon Dioxide Fluid Mixtures Confined within Silica Nanopores
dc.creator.none.fl_str_mv Elola, Maria Dolores
Rodriguez, Javier
author Elola, Maria Dolores
author_facet Elola, Maria Dolores
Rodriguez, Javier
author_role author
author2 Rodriguez, Javier
author2_role author
dc.subject.none.fl_str_mv Nanoconfinamiento
fluidos
dinamica molecular
solvatacion
topic Nanoconfinamiento
fluidos
dinamica molecular
solvatacion
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Molecular dynamics simulations have been performed to investigate the structural and dynamical properties of fluid ethane confined within cylindrical silica nanopores of 3.8 and 1 nm diameters. Pure ethane and equimolar mixtures of ethane and CO2 were considered for the analysis. Computer simulations were carried out along the supercritical isotherm T = 320 K, exploring densities within the range ρ/ρc = 0.05?2.28. Density profiles along the axial and radial directions of the pore, orientational distribution functions, analysis of interfacial dynamic properties, and estimations of diffusion coefficients are presented. In agreement with experimental data, the results show the formation of a dense adsorption layer, with densities that may be up to 10 times larger than those of the bulk phase, in particular at low densities and under subnanometer confinement. The incorporation of CO2 changes the scenario, leading to preferential adsorption of CO2 over ethane species. The dynamics of ethane also change in mixtures, in agreement with experimental measurements. These changes are manifested by increments in the diffusion coefficients of confined ethane in the presence of CO2. However, in contrast with experimental data, our results for the diffusion coefficients of confined ethane showed a monotonic decreasing behavior with increasing bulk density. Plausible interpretations for this discrepancy are also discussed.
Fil: Elola, Maria Dolores. Comisión Nacional de Energía Atómica. Gerencia del Área de Investigaciones y Aplicaciones no Nucleares. Gerencia de Física (Centro Atómico Constituyentes); Argentina. Comisión Nacional de Energía Atómica. Unidad Ejecutora Instituto de Nanociencia y Nanotecnología. - Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Unidad Ejecutora Instituto de Nanociencia y Nanotecnología; Argentina
Fil: Rodriguez, Javier. Universidad Nacional de San Martín. Escuela de Ciencia y Tecnología; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Área de Investigaciones y Aplicaciones no Nucleares. Gerencia de Física (Centro Atómico Constituyentes); Argentina. Comisión Nacional de Energía Atómica. Unidad Ejecutora Instituto de Nanociencia y Nanotecnología. - Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Unidad Ejecutora Instituto de Nanociencia y Nanotecnología; Argentina
description Molecular dynamics simulations have been performed to investigate the structural and dynamical properties of fluid ethane confined within cylindrical silica nanopores of 3.8 and 1 nm diameters. Pure ethane and equimolar mixtures of ethane and CO2 were considered for the analysis. Computer simulations were carried out along the supercritical isotherm T = 320 K, exploring densities within the range ρ/ρc = 0.05?2.28. Density profiles along the axial and radial directions of the pore, orientational distribution functions, analysis of interfacial dynamic properties, and estimations of diffusion coefficients are presented. In agreement with experimental data, the results show the formation of a dense adsorption layer, with densities that may be up to 10 times larger than those of the bulk phase, in particular at low densities and under subnanometer confinement. The incorporation of CO2 changes the scenario, leading to preferential adsorption of CO2 over ethane species. The dynamics of ethane also change in mixtures, in agreement with experimental measurements. These changes are manifested by increments in the diffusion coefficients of confined ethane in the presence of CO2. However, in contrast with experimental data, our results for the diffusion coefficients of confined ethane showed a monotonic decreasing behavior with increasing bulk density. Plausible interpretations for this discrepancy are also discussed.
publishDate 2019
dc.date.none.fl_str_mv 2019-12
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/11336/121809
Elola, Maria Dolores; Rodriguez, Javier; Preferential Adsorption in Ethane/Carbon Dioxide Fluid Mixtures Confined within Silica Nanopores; American Chemical Society; Journal of Physical Chemistry C; 123; 51; 12-2019; 30937-30948
1932-7447
1932-7455
CONICET Digital
CONICET
url http://hdl.handle.net/11336/121809
identifier_str_mv Elola, Maria Dolores; Rodriguez, Javier; Preferential Adsorption in Ethane/Carbon Dioxide Fluid Mixtures Confined within Silica Nanopores; American Chemical Society; Journal of Physical Chemistry C; 123; 51; 12-2019; 30937-30948
1932-7447
1932-7455
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://pubs.acs.org/doi/10.1021/acs.jpcc.9b07969
info:eu-repo/semantics/altIdentifier/doi/10.1021/acs.jpcc.9b07969
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
application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
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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