Molecular dynamics study of pervaporation of water–methanol mixtures through graphene nanotubes

Autores
Mosca, Santiago; Carlevaro, Carlos Manuel; Lomba, Enrique
Año de publicación
2025
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
By means of extensive molecular dynamics simulations, we explore the concentration enhancement of alcohol from water/methanol solutions induced by the preferential flow of alcohols through single-layer carbon nanotubes of various widths. These nanotubes connect a reservoir containing an aqueous methanol solution with an empty reservoir. Simulations are performed at room temperature and at 398 K. The non-equilibrium stages of these simulations can represent a rough model of the pervaporation process through a hydrophobic membrane channel. Once equilibrium is reached in the receiving reservoir, we observe a substantial increase in alcohol concentration with respect to the value that would correspond to the gas phase in an unconfined vapor–liquid equilibrium at the same temperature. Alcohol yields are particularly high when starting from dilute alcohol solutions and for nanotubes 2–3 times wider than the average adsorbate molecular size.
Fil: Mosca, Santiago. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física de Líquidos y Sistemas Biológicos. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física de Líquidos y Sistemas Biológicos; Argentina
Fil: Carlevaro, Carlos Manuel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física de Líquidos y Sistemas Biológicos. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física de Líquidos y Sistemas Biológicos; Argentina
Fil: Lomba, Enrique. Consejo Superior de Investigaciones Científicas; España. Universidad de Santiago de Compostela; España
Materia
Molecular dynamics
Confined fluids
Nanotubes
Graphene
Nivel de accesibilidad
acceso embargado
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:11336/275443
Acceder
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spelling Molecular dynamics study of pervaporation of water–methanol mixtures through graphene nanotubesMosca, SantiagoCarlevaro, Carlos ManuelLomba, EnriqueMolecular dynamicsConfined fluidsNanotubesGraphenehttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1By means of extensive molecular dynamics simulations, we explore the concentration enhancement of alcohol from water/methanol solutions induced by the preferential flow of alcohols through single-layer carbon nanotubes of various widths. These nanotubes connect a reservoir containing an aqueous methanol solution with an empty reservoir. Simulations are performed at room temperature and at 398 K. The non-equilibrium stages of these simulations can represent a rough model of the pervaporation process through a hydrophobic membrane channel. Once equilibrium is reached in the receiving reservoir, we observe a substantial increase in alcohol concentration with respect to the value that would correspond to the gas phase in an unconfined vapor–liquid equilibrium at the same temperature. Alcohol yields are particularly high when starting from dilute alcohol solutions and for nanotubes 2–3 times wider than the average adsorbate molecular size.Fil: Mosca, Santiago. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física de Líquidos y Sistemas Biológicos. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física de Líquidos y Sistemas Biológicos; ArgentinaFil: Carlevaro, Carlos Manuel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física de Líquidos y Sistemas Biológicos. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física de Líquidos y Sistemas Biológicos; ArgentinaFil: Lomba, Enrique. Consejo Superior de Investigaciones Científicas; España. Universidad de Santiago de Compostela; EspañaAmerican Institute of Physics2025-10info:eu-repo/date/embargoEnd/2026-04-22info: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/11336/275443Mosca, Santiago; Carlevaro, Carlos Manuel; Lomba, Enrique; Molecular dynamics study of pervaporation of water–methanol mixtures through graphene nanotubes; American Institute of Physics; Journal of Chemical Physics; 163; 16; 10-2025; 1-300021-9606CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://pubs.aip.org/jcp/article/163/16/164501/3368842/Molecular-dynamics-study-of-pervaporation-of-waterinfo:eu-repo/semantics/altIdentifier/doi/10.1063/5.0299861info:eu-repo/semantics/embargoedAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-12-23T13:17:07Zoai:ri.conicet.gov.ar:11336/275443instacron: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:34982025-12-23 13:17:07.959CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Molecular dynamics study of pervaporation of water–methanol mixtures through graphene nanotubes
title Molecular dynamics study of pervaporation of water–methanol mixtures through graphene nanotubes
spellingShingle Molecular dynamics study of pervaporation of water–methanol mixtures through graphene nanotubes
Mosca, Santiago
Molecular dynamics
Confined fluids
Nanotubes
Graphene
title_short Molecular dynamics study of pervaporation of water–methanol mixtures through graphene nanotubes
title_full Molecular dynamics study of pervaporation of water–methanol mixtures through graphene nanotubes
title_fullStr Molecular dynamics study of pervaporation of water–methanol mixtures through graphene nanotubes
title_full_unstemmed Molecular dynamics study of pervaporation of water–methanol mixtures through graphene nanotubes
title_sort Molecular dynamics study of pervaporation of water–methanol mixtures through graphene nanotubes
dc.creator.none.fl_str_mv Mosca, Santiago
Carlevaro, Carlos Manuel
Lomba, Enrique
author Mosca, Santiago
author_facet Mosca, Santiago
Carlevaro, Carlos Manuel
Lomba, Enrique
author_role author
author2 Carlevaro, Carlos Manuel
Lomba, Enrique
author2_role author
author
dc.subject.none.fl_str_mv Molecular dynamics
Confined fluids
Nanotubes
Graphene
topic Molecular dynamics
Confined fluids
Nanotubes
Graphene
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv By means of extensive molecular dynamics simulations, we explore the concentration enhancement of alcohol from water/methanol solutions induced by the preferential flow of alcohols through single-layer carbon nanotubes of various widths. These nanotubes connect a reservoir containing an aqueous methanol solution with an empty reservoir. Simulations are performed at room temperature and at 398 K. The non-equilibrium stages of these simulations can represent a rough model of the pervaporation process through a hydrophobic membrane channel. Once equilibrium is reached in the receiving reservoir, we observe a substantial increase in alcohol concentration with respect to the value that would correspond to the gas phase in an unconfined vapor–liquid equilibrium at the same temperature. Alcohol yields are particularly high when starting from dilute alcohol solutions and for nanotubes 2–3 times wider than the average adsorbate molecular size.
Fil: Mosca, Santiago. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física de Líquidos y Sistemas Biológicos. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física de Líquidos y Sistemas Biológicos; Argentina
Fil: Carlevaro, Carlos Manuel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física de Líquidos y Sistemas Biológicos. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física de Líquidos y Sistemas Biológicos; Argentina
Fil: Lomba, Enrique. Consejo Superior de Investigaciones Científicas; España. Universidad de Santiago de Compostela; España
description By means of extensive molecular dynamics simulations, we explore the concentration enhancement of alcohol from water/methanol solutions induced by the preferential flow of alcohols through single-layer carbon nanotubes of various widths. These nanotubes connect a reservoir containing an aqueous methanol solution with an empty reservoir. Simulations are performed at room temperature and at 398 K. The non-equilibrium stages of these simulations can represent a rough model of the pervaporation process through a hydrophobic membrane channel. Once equilibrium is reached in the receiving reservoir, we observe a substantial increase in alcohol concentration with respect to the value that would correspond to the gas phase in an unconfined vapor–liquid equilibrium at the same temperature. Alcohol yields are particularly high when starting from dilute alcohol solutions and for nanotubes 2–3 times wider than the average adsorbate molecular size.
publishDate 2025
dc.date.none.fl_str_mv 2025-10
info:eu-repo/date/embargoEnd/2026-04-22
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/11336/275443
Mosca, Santiago; Carlevaro, Carlos Manuel; Lomba, Enrique; Molecular dynamics study of pervaporation of water–methanol mixtures through graphene nanotubes; American Institute of Physics; Journal of Chemical Physics; 163; 16; 10-2025; 1-30
0021-9606
CONICET Digital
CONICET
url http://hdl.handle.net/11336/275443
identifier_str_mv Mosca, Santiago; Carlevaro, Carlos Manuel; Lomba, Enrique; Molecular dynamics study of pervaporation of water–methanol mixtures through graphene nanotubes; American Institute of Physics; Journal of Chemical Physics; 163; 16; 10-2025; 1-30
0021-9606
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.aip.org/jcp/article/163/16/164501/3368842/Molecular-dynamics-study-of-pervaporation-of-water
info:eu-repo/semantics/altIdentifier/doi/10.1063/5.0299861
dc.rights.none.fl_str_mv info:eu-repo/semantics/embargoedAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv embargoedAccess
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 Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
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 12.952241

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