Role of confinement and surface affinity on filling mechanisms and sorption hysteresis of water in nanopores

Autores
de la Llave, Ezequiel Pablo; Molinero, Valeria; Scherlis Perel, Damian Ariel
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The liquid-vapor transition in cylindrical pores is studied as a function of pore size and hydrophilicity through molecular dynamics simulations with the mW coarse-grained model of water. We identify two distinct filling mechanisms, depending on whether the water-pore interaction is smaller or larger than the water-water interaction. In the former case (that we term hydrophobic pore), the formation of the condensed phase proceeds gradually with filling, through the nucleation of a water cluster which grows toward the center of the cavity. In hydrophilic pores, instead, the condensed phase develops in conditions of supersaturation, which in principle become more extreme with increasing pore radius and surface affinity. For highly hydrophilic interfaces (those with adsorption energy for water above 10 kcal/mol), the equilibrium and dynamical properties of water in confinement turn out to be practically independent of water affinity.
Fil: de la Llave, Ezequiel Pablo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina
Fil: Molinero, Valeria. University of Utah; Estados Unidos
Fil: Scherlis Perel, Damian Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina
Materia
NANOPORE
CAPILLARY CONDENSATION
SORPTION ISOTHERM
SORPTION HYSTERESIS
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:11336/70647
Acceder
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Role of confinement and surface affinity on filling mechanisms and sorption hysteresis of water in nanoporesde la Llave, Ezequiel PabloMolinero, ValeriaScherlis Perel, Damian ArielNANOPORECAPILLARY CONDENSATIONSORPTION ISOTHERMSORPTION HYSTERESIShttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The liquid-vapor transition in cylindrical pores is studied as a function of pore size and hydrophilicity through molecular dynamics simulations with the mW coarse-grained model of water. We identify two distinct filling mechanisms, depending on whether the water-pore interaction is smaller or larger than the water-water interaction. In the former case (that we term hydrophobic pore), the formation of the condensed phase proceeds gradually with filling, through the nucleation of a water cluster which grows toward the center of the cavity. In hydrophilic pores, instead, the condensed phase develops in conditions of supersaturation, which in principle become more extreme with increasing pore radius and surface affinity. For highly hydrophilic interfaces (those with adsorption energy for water above 10 kcal/mol), the equilibrium and dynamical properties of water in confinement turn out to be practically independent of water affinity.Fil: de la Llave, Ezequiel Pablo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; ArgentinaFil: Molinero, Valeria. University of Utah; Estados UnidosFil: Scherlis Perel, Damian Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; ArgentinaAmerican Chemical Society2012-01info: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/11336/70647de la Llave, Ezequiel Pablo; Molinero, Valeria; Scherlis Perel, Damian Ariel; Role of confinement and surface affinity on filling mechanisms and sorption hysteresis of water in nanopores; American Chemical Society; Journal of Physical Chemistry C; 116; 2; 1-2012; 1833-18401932-7447CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1021/jp206580zinfo:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/jp206580zinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:42:17Zoai:ri.conicet.gov.ar:11336/70647instacron: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 10:42:17.294CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Role of confinement and surface affinity on filling mechanisms and sorption hysteresis of water in nanopores
title Role of confinement and surface affinity on filling mechanisms and sorption hysteresis of water in nanopores
spellingShingle Role of confinement and surface affinity on filling mechanisms and sorption hysteresis of water in nanopores
de la Llave, Ezequiel Pablo
NANOPORE
CAPILLARY CONDENSATION
SORPTION ISOTHERM
SORPTION HYSTERESIS
title_short Role of confinement and surface affinity on filling mechanisms and sorption hysteresis of water in nanopores
title_full Role of confinement and surface affinity on filling mechanisms and sorption hysteresis of water in nanopores
title_fullStr Role of confinement and surface affinity on filling mechanisms and sorption hysteresis of water in nanopores
title_full_unstemmed Role of confinement and surface affinity on filling mechanisms and sorption hysteresis of water in nanopores
title_sort Role of confinement and surface affinity on filling mechanisms and sorption hysteresis of water in nanopores
dc.creator.none.fl_str_mv de la Llave, Ezequiel Pablo
Molinero, Valeria
Scherlis Perel, Damian Ariel
author de la Llave, Ezequiel Pablo
author_facet de la Llave, Ezequiel Pablo
Molinero, Valeria
Scherlis Perel, Damian Ariel
author_role author
author2 Molinero, Valeria
Scherlis Perel, Damian Ariel
author2_role author
author
dc.subject.none.fl_str_mv NANOPORE
CAPILLARY CONDENSATION
SORPTION ISOTHERM
SORPTION HYSTERESIS
topic NANOPORE
CAPILLARY CONDENSATION
SORPTION ISOTHERM
SORPTION HYSTERESIS
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The liquid-vapor transition in cylindrical pores is studied as a function of pore size and hydrophilicity through molecular dynamics simulations with the mW coarse-grained model of water. We identify two distinct filling mechanisms, depending on whether the water-pore interaction is smaller or larger than the water-water interaction. In the former case (that we term hydrophobic pore), the formation of the condensed phase proceeds gradually with filling, through the nucleation of a water cluster which grows toward the center of the cavity. In hydrophilic pores, instead, the condensed phase develops in conditions of supersaturation, which in principle become more extreme with increasing pore radius and surface affinity. For highly hydrophilic interfaces (those with adsorption energy for water above 10 kcal/mol), the equilibrium and dynamical properties of water in confinement turn out to be practically independent of water affinity.
Fil: de la Llave, Ezequiel Pablo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina
Fil: Molinero, Valeria. University of Utah; Estados Unidos
Fil: Scherlis Perel, Damian Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina
description The liquid-vapor transition in cylindrical pores is studied as a function of pore size and hydrophilicity through molecular dynamics simulations with the mW coarse-grained model of water. We identify two distinct filling mechanisms, depending on whether the water-pore interaction is smaller or larger than the water-water interaction. In the former case (that we term hydrophobic pore), the formation of the condensed phase proceeds gradually with filling, through the nucleation of a water cluster which grows toward the center of the cavity. In hydrophilic pores, instead, the condensed phase develops in conditions of supersaturation, which in principle become more extreme with increasing pore radius and surface affinity. For highly hydrophilic interfaces (those with adsorption energy for water above 10 kcal/mol), the equilibrium and dynamical properties of water in confinement turn out to be practically independent of water affinity.
publishDate 2012
dc.date.none.fl_str_mv 2012-01
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/11336/70647
de la Llave, Ezequiel Pablo; Molinero, Valeria; Scherlis Perel, Damian Ariel; Role of confinement and surface affinity on filling mechanisms and sorption hysteresis of water in nanopores; American Chemical Society; Journal of Physical Chemistry C; 116; 2; 1-2012; 1833-1840
1932-7447
CONICET Digital
CONICET
url http://hdl.handle.net/11336/70647
identifier_str_mv de la Llave, Ezequiel Pablo; Molinero, Valeria; Scherlis Perel, Damian Ariel; Role of confinement and surface affinity on filling mechanisms and sorption hysteresis of water in nanopores; American Chemical Society; Journal of Physical Chemistry C; 116; 2; 1-2012; 1833-1840
1932-7447
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1021/jp206580z
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/jp206580z
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 13.070432

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