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

Autores
Ferrara, Carlos Gastón; Grigera, Tomás Sebastián
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.
Instituto de Física de Líquidos y Sistemas Biológicos
Materia
Física
Química
Water
Confinement
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by-nc-sa/4.0/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/99218
Acceder
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network_name_str SEDICI (UNLP)
spelling Dynamics and structural behavior of water in large confinement with planar amorphous wallsFerrara, Carlos GastónGrigera, Tomás SebastiánFísicaQuímicaWaterConfinementWe 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.Instituto de Física de Líquidos y Sistemas Biológicos2017-07info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfhttp://sedici.unlp.edu.ar/handle/10915/99218enginfo:eu-repo/semantics/altIdentifier/url/https://ri.conicet.gov.ar/11336/48000info:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/10.1063/1.4991834info:eu-repo/semantics/altIdentifier/issn/0021-9606info:eu-repo/semantics/altIdentifier/doi/10.1063/1.4991834info:eu-repo/semantics/altIdentifier/hdl/11336/48000info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-sa/4.0/Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-11-05T12:59:27Zoai:sedici.unlp.edu.ar:10915/99218Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-11-05 12:59:27.272SEDICI (UNLP) - Universidad Nacional de La Platafalse
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 Gastón
Física
Química
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 Gastón
Grigera, Tomás Sebastián
author Ferrara, Carlos Gastón
author_facet Ferrara, Carlos Gastón
Grigera, Tomás Sebastián
author_role author
author2 Grigera, Tomás Sebastián
author2_role author
dc.subject.none.fl_str_mv Física
Química
Water
Confinement
topic Física
Química
Water
Confinement
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.
Instituto de Física de Líquidos y Sistemas Biológicos
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
Articulo
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://sedici.unlp.edu.ar/handle/10915/99218
url http://sedici.unlp.edu.ar/handle/10915/99218
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://ri.conicet.gov.ar/11336/48000
info:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/10.1063/1.4991834
info:eu-repo/semantics/altIdentifier/issn/0021-9606
info:eu-repo/semantics/altIdentifier/doi/10.1063/1.4991834
info:eu-repo/semantics/altIdentifier/hdl/11336/48000
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:SEDICI (UNLP)
instname:Universidad Nacional de La Plata
instacron:UNLP
reponame_str SEDICI (UNLP)
collection SEDICI (UNLP)
instname_str Universidad Nacional de La Plata
instacron_str UNLP
institution UNLP
repository.name.fl_str_mv SEDICI (UNLP) - Universidad Nacional de La Plata
repository.mail.fl_str_mv alira@sedici.unlp.edu.ar
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