Hydrophobicity and geometry: Water at curved graphitic-likesurfaces and within model pores in self-assembled monolayers

Autores
Alarcon, Laureano Martin; Montes de Oca Avalos, Juan Manuel; Accordino, Sebastian Roberto; Rodriguez Fris, Jorge Ariel; Appignanesi, Gustavo Adrian
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this work we perform molecular dynamics simulations of water in contact with simple modelhydrophobic surfaces and pores in order to test the role of local geometry on hydrophobicity. Specif-ically, we study different quantities like orientational ordering, density fluctuations and water residencetimes (autocorrelation functions) around graphene sheets, at the exterior of single-walled carbon nano-tubes, at alkane-like self-assembled monolayers (SAMs) and at pores of different sizes carved in suchSAMs. We show that in the case of the convex graphitic-like surfaces, the cuvature does not affect thelocal hydrophobicity. However, significant curvature dependence will be made evident for the concavesurfaces of the pores carved in the SAMs. The geometrically induced dehydration that occurs as the poresize reaches the subnanometric regime might be operative in realistic settings like protein binding siteswhich require water remotion upon ligand binding.
Fil: Alarcon, Laureano Martin. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; Argentina. Universidad Nacional del Sur; Argentina
Fil: Montes de Oca Avalos, Juan Manuel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; Argentina. Universidad Nacional del Sur; Argentina
Fil: Accordino, Sebastian Roberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; Argentina. Universidad Nacional del Sur; Argentina
Fil: Rodriguez Fris, Jorge Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; Argentina. Universidad Nacional del Sur; Argentina
Fil: Appignanesi, Gustavo Adrian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; Argentina. Universidad Nacional del Sur; Argentina
Materia
HYDROPHOBICITY
WATER
GRAPHENE
CARBON NANOTUBES
SAMS
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/6332
Acceder
id CONICETDig_1fa0dda315676ff30467e556da7186d2
oai_identifier_str oai:ri.conicet.gov.ar:11336/6332
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Hydrophobicity and geometry: Water at curved graphitic-likesurfaces and within model pores in self-assembled monolayersAlarcon, Laureano MartinMontes de Oca Avalos, Juan ManuelAccordino, Sebastian RobertoRodriguez Fris, Jorge ArielAppignanesi, Gustavo AdrianHYDROPHOBICITYWATERGRAPHENECARBON NANOTUBESSAMShttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1In this work we perform molecular dynamics simulations of water in contact with simple modelhydrophobic surfaces and pores in order to test the role of local geometry on hydrophobicity. Specif-ically, we study different quantities like orientational ordering, density fluctuations and water residencetimes (autocorrelation functions) around graphene sheets, at the exterior of single-walled carbon nano-tubes, at alkane-like self-assembled monolayers (SAMs) and at pores of different sizes carved in suchSAMs. We show that in the case of the convex graphitic-like surfaces, the cuvature does not affect thelocal hydrophobicity. However, significant curvature dependence will be made evident for the concavesurfaces of the pores carved in the SAMs. The geometrically induced dehydration that occurs as the poresize reaches the subnanometric regime might be operative in realistic settings like protein binding siteswhich require water remotion upon ligand binding.Fil: Alarcon, Laureano Martin. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; Argentina. Universidad Nacional del Sur; ArgentinaFil: Montes de Oca Avalos, Juan Manuel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; Argentina. Universidad Nacional del Sur; ArgentinaFil: Accordino, Sebastian Roberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; Argentina. Universidad Nacional del Sur; ArgentinaFil: Rodriguez Fris, Jorge Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; Argentina. Universidad Nacional del Sur; ArgentinaFil: Appignanesi, Gustavo Adrian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; Argentina. Universidad Nacional del Sur; ArgentinaElsevier2014-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/6332Alarcon, Laureano Martin; Montes de Oca Avalos, Juan Manuel; Accordino, Sebastian Roberto; Rodriguez Fris, Jorge Ariel; Appignanesi, Gustavo Adrian; Hydrophobicity and geometry: Water at curved graphitic-likesurfaces and within model pores in self-assembled monolayers; Elsevier; Fluid Phase Equilibria; 362; 1-2014; 81-860378-3812enginfo:eu-repo/semantics/altIdentifier/doi/info:eu-repo/semantics/altIdentifier/doi/10.1016/j.fluid.2013.09.008info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0378381213005037info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:13:29Zoai:ri.conicet.gov.ar:11336/6332instacron: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:34982025-10-22 11:13:29.847CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Hydrophobicity and geometry: Water at curved graphitic-likesurfaces and within model pores in self-assembled monolayers
title Hydrophobicity and geometry: Water at curved graphitic-likesurfaces and within model pores in self-assembled monolayers
spellingShingle Hydrophobicity and geometry: Water at curved graphitic-likesurfaces and within model pores in self-assembled monolayers
Alarcon, Laureano Martin
HYDROPHOBICITY
WATER
GRAPHENE
CARBON NANOTUBES
SAMS
title_short Hydrophobicity and geometry: Water at curved graphitic-likesurfaces and within model pores in self-assembled monolayers
title_full Hydrophobicity and geometry: Water at curved graphitic-likesurfaces and within model pores in self-assembled monolayers
title_fullStr Hydrophobicity and geometry: Water at curved graphitic-likesurfaces and within model pores in self-assembled monolayers
title_full_unstemmed Hydrophobicity and geometry: Water at curved graphitic-likesurfaces and within model pores in self-assembled monolayers
title_sort Hydrophobicity and geometry: Water at curved graphitic-likesurfaces and within model pores in self-assembled monolayers
dc.creator.none.fl_str_mv Alarcon, Laureano Martin
Montes de Oca Avalos, Juan Manuel
Accordino, Sebastian Roberto
Rodriguez Fris, Jorge Ariel
Appignanesi, Gustavo Adrian
author Alarcon, Laureano Martin
author_facet Alarcon, Laureano Martin
Montes de Oca Avalos, Juan Manuel
Accordino, Sebastian Roberto
Rodriguez Fris, Jorge Ariel
Appignanesi, Gustavo Adrian
author_role author
author2 Montes de Oca Avalos, Juan Manuel
Accordino, Sebastian Roberto
Rodriguez Fris, Jorge Ariel
Appignanesi, Gustavo Adrian
author2_role author
author
author
author
dc.subject.none.fl_str_mv HYDROPHOBICITY
WATER
GRAPHENE
CARBON NANOTUBES
SAMS
topic HYDROPHOBICITY
WATER
GRAPHENE
CARBON NANOTUBES
SAMS
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv In this work we perform molecular dynamics simulations of water in contact with simple modelhydrophobic surfaces and pores in order to test the role of local geometry on hydrophobicity. Specif-ically, we study different quantities like orientational ordering, density fluctuations and water residencetimes (autocorrelation functions) around graphene sheets, at the exterior of single-walled carbon nano-tubes, at alkane-like self-assembled monolayers (SAMs) and at pores of different sizes carved in suchSAMs. We show that in the case of the convex graphitic-like surfaces, the cuvature does not affect thelocal hydrophobicity. However, significant curvature dependence will be made evident for the concavesurfaces of the pores carved in the SAMs. The geometrically induced dehydration that occurs as the poresize reaches the subnanometric regime might be operative in realistic settings like protein binding siteswhich require water remotion upon ligand binding.
Fil: Alarcon, Laureano Martin. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; Argentina. Universidad Nacional del Sur; Argentina
Fil: Montes de Oca Avalos, Juan Manuel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; Argentina. Universidad Nacional del Sur; Argentina
Fil: Accordino, Sebastian Roberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; Argentina. Universidad Nacional del Sur; Argentina
Fil: Rodriguez Fris, Jorge Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; Argentina. Universidad Nacional del Sur; Argentina
Fil: Appignanesi, Gustavo Adrian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; Argentina. Universidad Nacional del Sur; Argentina
description In this work we perform molecular dynamics simulations of water in contact with simple modelhydrophobic surfaces and pores in order to test the role of local geometry on hydrophobicity. Specif-ically, we study different quantities like orientational ordering, density fluctuations and water residencetimes (autocorrelation functions) around graphene sheets, at the exterior of single-walled carbon nano-tubes, at alkane-like self-assembled monolayers (SAMs) and at pores of different sizes carved in suchSAMs. We show that in the case of the convex graphitic-like surfaces, the cuvature does not affect thelocal hydrophobicity. However, significant curvature dependence will be made evident for the concavesurfaces of the pores carved in the SAMs. The geometrically induced dehydration that occurs as the poresize reaches the subnanometric regime might be operative in realistic settings like protein binding siteswhich require water remotion upon ligand binding.
publishDate 2014
dc.date.none.fl_str_mv 2014-01
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/11336/6332
Alarcon, Laureano Martin; Montes de Oca Avalos, Juan Manuel; Accordino, Sebastian Roberto; Rodriguez Fris, Jorge Ariel; Appignanesi, Gustavo Adrian; Hydrophobicity and geometry: Water at curved graphitic-likesurfaces and within model pores in self-assembled monolayers; Elsevier; Fluid Phase Equilibria; 362; 1-2014; 81-86
0378-3812
url http://hdl.handle.net/11336/6332
identifier_str_mv Alarcon, Laureano Martin; Montes de Oca Avalos, Juan Manuel; Accordino, Sebastian Roberto; Rodriguez Fris, Jorge Ariel; Appignanesi, Gustavo Adrian; Hydrophobicity and geometry: Water at curved graphitic-likesurfaces and within model pores in self-assembled monolayers; Elsevier; Fluid Phase Equilibria; 362; 1-2014; 81-86
0378-3812
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.fluid.2013.09.008
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0378381213005037
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
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
_version_ 1846781543589085184
score 12.982451

Publicaciones similares