Dynamics and structural behavior of water in large confinement with planar amorphous walls

Autores
Ferrara, Carlos Gaston; Grigera, Tomas Sebastian
Año de publicación
2017
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We study the structure and dynamics of liquid water confined between planar amorphous walls using molecular dynamics (MD) simulations. We report MD results for systems of more than 23 000 SPC/E water molecules confined between two hydrophilic or hydrophobic walls, separated by distances of about 15 nm. We find that the walls induce ordering of the liquid and slow down the dynamics, affecting the properties of the confined water up to distances of about 8 nm at 275 K. We quantify this influence by computing dynamic and static penetration lengths and studying their temperature dependence. Our results indicate that in the temperature range considered, hydrophobic walls perturb static properties over larger lengths compared to hydrophilic walls. We also find opposite temperature trends in the dynamic penetration lengths, with hydrophobic walls increasing their range of influence on increasing the temperature.
Fil: Ferrara, Carlos Gaston. 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. Universidad Nacional Arturo Jauretche; Argentina
Fil: Grigera, Tomas Sebastian. 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
Materia
WATER
CONFINEMENT
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:11336/48000
Acceder
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network_acronym_str CONICETDig
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network_name_str CONICET Digital (CONICET)
spelling Dynamics and structural behavior of water in large confinement with planar amorphous wallsFerrara, Carlos GastonGrigera, Tomas SebastianWATERCONFINEMENThttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We study the structure and dynamics of liquid water confined between planar amorphous walls using molecular dynamics (MD) simulations. We report MD results for systems of more than 23 000 SPC/E water molecules confined between two hydrophilic or hydrophobic walls, separated by distances of about 15 nm. We find that the walls induce ordering of the liquid and slow down the dynamics, affecting the properties of the confined water up to distances of about 8 nm at 275 K. We quantify this influence by computing dynamic and static penetration lengths and studying their temperature dependence. Our results indicate that in the temperature range considered, hydrophobic walls perturb static properties over larger lengths compared to hydrophilic walls. We also find opposite temperature trends in the dynamic penetration lengths, with hydrophobic walls increasing their range of influence on increasing the temperature.Fil: Ferrara, Carlos Gaston. 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. Universidad Nacional Arturo Jauretche; ArgentinaFil: Grigera, Tomas Sebastian. 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; ArgentinaAmerican Institute of Physics2017-07info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/48000Ferrara, Carlos Gaston; Grigera, Tomas Sebastian; Dynamics and structural behavior of water in large confinement with planar amorphous walls; American Institute of Physics; Journal of Chemical Physics; 147; 2; 7-2017; 1-7; 0247050021-9606CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1063/1.4991834info:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/10.1063/1.4991834info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:32:19Zoai:ri.conicet.gov.ar:11336/48000instacron: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 10:32:19.943CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Dynamics and structural behavior of water in large confinement with planar amorphous walls
title Dynamics and structural behavior of water in large confinement with planar amorphous walls
spellingShingle Dynamics and structural behavior of water in large confinement with planar amorphous walls
Ferrara, Carlos Gaston
WATER
CONFINEMENT
title_short Dynamics and structural behavior of water in large confinement with planar amorphous walls
title_full Dynamics and structural behavior of water in large confinement with planar amorphous walls
title_fullStr Dynamics and structural behavior of water in large confinement with planar amorphous walls
title_full_unstemmed Dynamics and structural behavior of water in large confinement with planar amorphous walls
title_sort Dynamics and structural behavior of water in large confinement with planar amorphous walls
dc.creator.none.fl_str_mv Ferrara, Carlos Gaston
Grigera, Tomas Sebastian
author Ferrara, Carlos Gaston
author_facet Ferrara, Carlos Gaston
Grigera, Tomas Sebastian
author_role author
author2 Grigera, Tomas Sebastian
author2_role author
dc.subject.none.fl_str_mv WATER
CONFINEMENT
topic WATER
CONFINEMENT
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We study the structure and dynamics of liquid water confined between planar amorphous walls using molecular dynamics (MD) simulations. We report MD results for systems of more than 23 000 SPC/E water molecules confined between two hydrophilic or hydrophobic walls, separated by distances of about 15 nm. We find that the walls induce ordering of the liquid and slow down the dynamics, affecting the properties of the confined water up to distances of about 8 nm at 275 K. We quantify this influence by computing dynamic and static penetration lengths and studying their temperature dependence. Our results indicate that in the temperature range considered, hydrophobic walls perturb static properties over larger lengths compared to hydrophilic walls. We also find opposite temperature trends in the dynamic penetration lengths, with hydrophobic walls increasing their range of influence on increasing the temperature.
Fil: Ferrara, Carlos Gaston. 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. Universidad Nacional Arturo Jauretche; Argentina
Fil: Grigera, Tomas Sebastian. 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
description We study the structure and dynamics of liquid water confined between planar amorphous walls using molecular dynamics (MD) simulations. We report MD results for systems of more than 23 000 SPC/E water molecules confined between two hydrophilic or hydrophobic walls, separated by distances of about 15 nm. We find that the walls induce ordering of the liquid and slow down the dynamics, affecting the properties of the confined water up to distances of about 8 nm at 275 K. We quantify this influence by computing dynamic and static penetration lengths and studying their temperature dependence. Our results indicate that in the temperature range considered, hydrophobic walls perturb static properties over larger lengths compared to hydrophilic walls. We also find opposite temperature trends in the dynamic penetration lengths, with hydrophobic walls increasing their range of influence on increasing the temperature.
publishDate 2017
dc.date.none.fl_str_mv 2017-07
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/11336/48000
Ferrara, Carlos Gaston; Grigera, Tomas Sebastian; Dynamics and structural behavior of water in large confinement with planar amorphous walls; American Institute of Physics; Journal of Chemical Physics; 147; 2; 7-2017; 1-7; 024705
0021-9606
CONICET Digital
CONICET
url http://hdl.handle.net/11336/48000
identifier_str_mv Ferrara, Carlos Gaston; Grigera, Tomas Sebastian; Dynamics and structural behavior of water in large confinement with planar amorphous walls; American Institute of Physics; Journal of Chemical Physics; 147; 2; 7-2017; 1-7; 024705
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/doi/10.1063/1.4991834
info:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/10.1063/1.4991834
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 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 13.070432

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