Structure and orientation of water molecules at model hydrophobic surfaces with curvature: From graphene sheets to carbon nanotubes and fullerenes

Autores
Alarcon, Laureano Martin; Malaspina, David Cesar; Schulz, Erica Patricia; Frechero, Marisa Alejandra; Appignanesi, Gustavo Adrian
Año de publicación
2011
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We study the structure and orientation of water molecules at model hydrophobic surfaces by means of molecular dynamics. We focus here on the role of geometry in water hydration by comparing the situation for a planar graphene sheet with convex surfaces with different curvature: the exterior surfaces of carbon nanotubes and fullerenes of different radii. In all cases, we find the first water hydration layer to be more structured than the bulk. Additionally, the first water layers are found to be well oriented with respect to the surface normal in a way consistent with a local Ice Ih-like structuring, but differently form the water-air interface (along the opposite direction with respect to ice Ih basal plane). We also show that as the curvature of the surface gets more pronounced, the water molecules get less structured and oriented. This monotonic loss of local structure for proximal water represents a smooth tendency whenever we deal with an extended surface. However, when the surface becomes partially or completely non-extended (within the sub-nanometric regime), the surface water layer becomes to quickly lose structuring and orientation.
Fil: Alarcon, Laureano Martin. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
Fil: Malaspina, David Cesar. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
Fil: Schulz, Erica Patricia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
Fil: Frechero, Marisa Alejandra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
Fil: Appignanesi, Gustavo Adrian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
Materia
CARBON NANOTUBES
FULLERENES
GRAPHENE
HYDROPHOBIC HYDRATION
WATER
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:11336/95156
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Structure and orientation of water molecules at model hydrophobic surfaces with curvature: From graphene sheets to carbon nanotubes and fullerenesAlarcon, Laureano MartinMalaspina, David CesarSchulz, Erica PatriciaFrechero, Marisa AlejandraAppignanesi, Gustavo AdrianCARBON NANOTUBESFULLERENESGRAPHENEHYDROPHOBIC HYDRATIONWATERhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1We study the structure and orientation of water molecules at model hydrophobic surfaces by means of molecular dynamics. We focus here on the role of geometry in water hydration by comparing the situation for a planar graphene sheet with convex surfaces with different curvature: the exterior surfaces of carbon nanotubes and fullerenes of different radii. In all cases, we find the first water hydration layer to be more structured than the bulk. Additionally, the first water layers are found to be well oriented with respect to the surface normal in a way consistent with a local Ice Ih-like structuring, but differently form the water-air interface (along the opposite direction with respect to ice Ih basal plane). We also show that as the curvature of the surface gets more pronounced, the water molecules get less structured and oriented. This monotonic loss of local structure for proximal water represents a smooth tendency whenever we deal with an extended surface. However, when the surface becomes partially or completely non-extended (within the sub-nanometric regime), the surface water layer becomes to quickly lose structuring and orientation.Fil: Alarcon, Laureano Martin. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; ArgentinaFil: Malaspina, David Cesar. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; ArgentinaFil: Schulz, Erica Patricia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; ArgentinaFil: Frechero, Marisa Alejandra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; ArgentinaFil: Appignanesi, Gustavo Adrian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; ArgentinaElsevier Science2011-09info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/95156Alarcon, Laureano Martin; Malaspina, David Cesar; Schulz, Erica Patricia; Frechero, Marisa Alejandra; Appignanesi, Gustavo Adrian; Structure and orientation of water molecules at model hydrophobic surfaces with curvature: From graphene sheets to carbon nanotubes and fullerenes; Elsevier Science; Chemical Physics; 388; 1-3; 9-2011; 47-560301-0104CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0301010411003223info:eu-repo/semantics/altIdentifier/doi/10.1016/j.chemphys.2011.07.019info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:43:02Zoai:ri.conicet.gov.ar:11336/95156instacron: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 09:43:02.931CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Structure and orientation of water molecules at model hydrophobic surfaces with curvature: From graphene sheets to carbon nanotubes and fullerenes
title Structure and orientation of water molecules at model hydrophobic surfaces with curvature: From graphene sheets to carbon nanotubes and fullerenes
spellingShingle Structure and orientation of water molecules at model hydrophobic surfaces with curvature: From graphene sheets to carbon nanotubes and fullerenes
Alarcon, Laureano Martin
CARBON NANOTUBES
FULLERENES
GRAPHENE
HYDROPHOBIC HYDRATION
WATER
title_short Structure and orientation of water molecules at model hydrophobic surfaces with curvature: From graphene sheets to carbon nanotubes and fullerenes
title_full Structure and orientation of water molecules at model hydrophobic surfaces with curvature: From graphene sheets to carbon nanotubes and fullerenes
title_fullStr Structure and orientation of water molecules at model hydrophobic surfaces with curvature: From graphene sheets to carbon nanotubes and fullerenes
title_full_unstemmed Structure and orientation of water molecules at model hydrophobic surfaces with curvature: From graphene sheets to carbon nanotubes and fullerenes
title_sort Structure and orientation of water molecules at model hydrophobic surfaces with curvature: From graphene sheets to carbon nanotubes and fullerenes
dc.creator.none.fl_str_mv Alarcon, Laureano Martin
Malaspina, David Cesar
Schulz, Erica Patricia
Frechero, Marisa Alejandra
Appignanesi, Gustavo Adrian
author Alarcon, Laureano Martin
author_facet Alarcon, Laureano Martin
Malaspina, David Cesar
Schulz, Erica Patricia
Frechero, Marisa Alejandra
Appignanesi, Gustavo Adrian
author_role author
author2 Malaspina, David Cesar
Schulz, Erica Patricia
Frechero, Marisa Alejandra
Appignanesi, Gustavo Adrian
author2_role author
author
author
author
dc.subject.none.fl_str_mv CARBON NANOTUBES
FULLERENES
GRAPHENE
HYDROPHOBIC HYDRATION
WATER
topic CARBON NANOTUBES
FULLERENES
GRAPHENE
HYDROPHOBIC HYDRATION
WATER
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We study the structure and orientation of water molecules at model hydrophobic surfaces by means of molecular dynamics. We focus here on the role of geometry in water hydration by comparing the situation for a planar graphene sheet with convex surfaces with different curvature: the exterior surfaces of carbon nanotubes and fullerenes of different radii. In all cases, we find the first water hydration layer to be more structured than the bulk. Additionally, the first water layers are found to be well oriented with respect to the surface normal in a way consistent with a local Ice Ih-like structuring, but differently form the water-air interface (along the opposite direction with respect to ice Ih basal plane). We also show that as the curvature of the surface gets more pronounced, the water molecules get less structured and oriented. This monotonic loss of local structure for proximal water represents a smooth tendency whenever we deal with an extended surface. However, when the surface becomes partially or completely non-extended (within the sub-nanometric regime), the surface water layer becomes to quickly lose structuring and orientation.
Fil: Alarcon, Laureano Martin. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
Fil: Malaspina, David Cesar. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
Fil: Schulz, Erica Patricia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
Fil: Frechero, Marisa Alejandra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
Fil: Appignanesi, Gustavo Adrian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
description We study the structure and orientation of water molecules at model hydrophobic surfaces by means of molecular dynamics. We focus here on the role of geometry in water hydration by comparing the situation for a planar graphene sheet with convex surfaces with different curvature: the exterior surfaces of carbon nanotubes and fullerenes of different radii. In all cases, we find the first water hydration layer to be more structured than the bulk. Additionally, the first water layers are found to be well oriented with respect to the surface normal in a way consistent with a local Ice Ih-like structuring, but differently form the water-air interface (along the opposite direction with respect to ice Ih basal plane). We also show that as the curvature of the surface gets more pronounced, the water molecules get less structured and oriented. This monotonic loss of local structure for proximal water represents a smooth tendency whenever we deal with an extended surface. However, when the surface becomes partially or completely non-extended (within the sub-nanometric regime), the surface water layer becomes to quickly lose structuring and orientation.
publishDate 2011
dc.date.none.fl_str_mv 2011-09
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/11336/95156
Alarcon, Laureano Martin; Malaspina, David Cesar; Schulz, Erica Patricia; Frechero, Marisa Alejandra; Appignanesi, Gustavo Adrian; Structure and orientation of water molecules at model hydrophobic surfaces with curvature: From graphene sheets to carbon nanotubes and fullerenes; Elsevier Science; Chemical Physics; 388; 1-3; 9-2011; 47-56
0301-0104
CONICET Digital
CONICET
url http://hdl.handle.net/11336/95156
identifier_str_mv Alarcon, Laureano Martin; Malaspina, David Cesar; Schulz, Erica Patricia; Frechero, Marisa Alejandra; Appignanesi, Gustavo Adrian; Structure and orientation of water molecules at model hydrophobic surfaces with curvature: From graphene sheets to carbon nanotubes and fullerenes; Elsevier Science; Chemical Physics; 388; 1-3; 9-2011; 47-56
0301-0104
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://www.sciencedirect.com/science/article/pii/S0301010411003223
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.chemphys.2011.07.019
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
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
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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