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

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 ...

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Detalles Bibliográficos
Autores principales: Ferrara, Carlos Gastón, Grigera, Tomás Sebastián
Formato: Articulo
Lenguaje:Inglés
Publicado: 2017
Materias:
Física
Química
Water
Confinement
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/99218
https://ri.conicet.gov.ar/11336/48000
https://aip.scitation.org/doi/10.1063/1.4991834
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-99218
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Física
Química
Water
Confinement
spellingShingle Física
Química
Water
Confinement
Ferrara, Carlos Gastón
Grigera, Tomás Sebastián
Dynamics and structural behavior of water in large confinement with planar amorphous walls
topic_facet Física
Química
Water
Confinement
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.
format Articulo
Articulo
author Ferrara, Carlos Gastón
Grigera, Tomás Sebastián
author_facet Ferrara, Carlos Gastón
Grigera, Tomás Sebastián
author_sort Ferrara, Carlos Gastón
title Dynamics and structural behavior of water in large confinement with planar amorphous walls
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
publishDate 2017
url http://sedici.unlp.edu.ar/handle/10915/99218
https://ri.conicet.gov.ar/11336/48000
https://aip.scitation.org/doi/10.1063/1.4991834
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AT grigeratomassebastian dynamicsandstructuralbehaviorofwaterinlargeconfinementwithplanaramorphouswalls
bdutipo_str Repositorios
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