Equilibrium and dynamical characteristics of Imidazole Langmuir monolayers on graphite sheets

Autores
Rodriguez, Javier; Elola, Maria Dolores; Laria, Daniel Hector
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Using molecular dynamics techniques, we examine structural and dynamical characteristics of liquid-like, Imidazole(Im) monolayers physisorbed onto a planar graphite sheet, at T = 384K. Our  simulations reveal that molecular orientations in the saturated monolayer exhibit a bistable distribution, characterized by an inner parallel arrangement of the molecules in close contact with the substrate and a slanted alignment, in those lying in adjacent, outer locations. Compared to the results  found in three dimensional, bulk phases, the analysis of the spatial correlations between sites participating in hydrogen bonding shows a clear enhancement of the intermolecular interactions, which also leads to stronger dipolar correlations. As a result, the gross structural features of the   monolayer can be cast in terms of mesoscopic domains, comprising units articulated via winding hydrogen bonds, that persist along  typical time intervals of a few tens of picoseconds.  On the dynamical side, a similar comparison of the characteristic decorrelation time for orientational motions shows a 4-fold increment.  Contrasting, the reduction of the system dimensionality leads to a larger diffusion constant. Possible substrate-induced anisotropies in the diffusive motions are also investigated.

Fil: Rodriguez, Javier. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional del Centro de la Provincia de Buenos Aires. Facultad de Ciencias Exactas. Núcleo de Investigación en Educacion Ciencia y Tecnologia; Argentina
Fil: Elola, Maria Dolores. Comisión Nacional de Energía Atómica; Argentina
Fil: Laria, Daniel Hector. Comisión Nacional de Energía Atómica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina
Materia
Molecular Dynamics
Imidazole Monolayer
Graphite Sheet
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:11336/42263
Acceder
id CONICETDig_be6344db872a339cb1f22387e4b37fee
oai_identifier_str oai:ri.conicet.gov.ar:11336/42263
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Equilibrium and dynamical characteristics of Imidazole Langmuir monolayers on graphite sheetsRodriguez, JavierElola, Maria DoloresLaria, Daniel HectorMolecular DynamicsImidazole MonolayerGraphite Sheethttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Using molecular dynamics techniques, we examine structural and dynamical characteristics of liquid-like, Imidazole(Im) monolayers physisorbed onto a planar graphite sheet, at T = 384K. Our  simulations reveal that molecular orientations in the saturated monolayer exhibit a bistable distribution, characterized by an inner parallel arrangement of the molecules in close contact with the substrate and a slanted alignment, in those lying in adjacent, outer locations. Compared to the results  found in three dimensional, bulk phases, the analysis of the spatial correlations between sites participating in hydrogen bonding shows a clear enhancement of the intermolecular interactions, which also leads to stronger dipolar correlations. As a result, the gross structural features of the   monolayer can be cast in terms of mesoscopic domains, comprising units articulated via winding hydrogen bonds, that persist along  typical time intervals of a few tens of picoseconds.  On the dynamical side, a similar comparison of the characteristic decorrelation time for orientational motions shows a 4-fold increment.  Contrasting, the reduction of the system dimensionality leads to a larger diffusion constant. Possible substrate-induced anisotropies in the diffusive motions are also investigated.<br />Fil: Rodriguez, Javier. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional del Centro de la Provincia de Buenos Aires. Facultad de Ciencias Exactas. Núcleo de Investigación en Educacion Ciencia y Tecnologia; ArgentinaFil: Elola, Maria Dolores. Comisión Nacional de Energía Atómica; ArgentinaFil: Laria, Daniel Hector. Comisión Nacional de Energía Atómica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; ArgentinaAmerican Chemical Society2014-11info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/42263Rodriguez, Javier; Elola, Maria Dolores; Laria, Daniel Hector; Equilibrium and dynamical characteristics of Imidazole Langmuir monolayers on graphite sheets; American Chemical Society; Journal of Physical Chemistry B; 119; 29; 11-2014; 9123-91281520-6106CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/jp508913winfo:eu-repo/semantics/altIdentifier/doi/10.1021/jp508913winfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:03:38Zoai:ri.conicet.gov.ar:11336/42263instacron: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 11:03:39.033CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Equilibrium and dynamical characteristics of Imidazole Langmuir monolayers on graphite sheets
title Equilibrium and dynamical characteristics of Imidazole Langmuir monolayers on graphite sheets
spellingShingle Equilibrium and dynamical characteristics of Imidazole Langmuir monolayers on graphite sheets
Rodriguez, Javier
Molecular Dynamics
Imidazole Monolayer
Graphite Sheet
title_short Equilibrium and dynamical characteristics of Imidazole Langmuir monolayers on graphite sheets
title_full Equilibrium and dynamical characteristics of Imidazole Langmuir monolayers on graphite sheets
title_fullStr Equilibrium and dynamical characteristics of Imidazole Langmuir monolayers on graphite sheets
title_full_unstemmed Equilibrium and dynamical characteristics of Imidazole Langmuir monolayers on graphite sheets
title_sort Equilibrium and dynamical characteristics of Imidazole Langmuir monolayers on graphite sheets
dc.creator.none.fl_str_mv Rodriguez, Javier
Elola, Maria Dolores
Laria, Daniel Hector
author Rodriguez, Javier
author_facet Rodriguez, Javier
Elola, Maria Dolores
Laria, Daniel Hector
author_role author
author2 Elola, Maria Dolores
Laria, Daniel Hector
author2_role author
author
dc.subject.none.fl_str_mv Molecular Dynamics
Imidazole Monolayer
Graphite Sheet
topic Molecular Dynamics
Imidazole Monolayer
Graphite Sheet
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Using molecular dynamics techniques, we examine structural and dynamical characteristics of liquid-like, Imidazole(Im) monolayers physisorbed onto a planar graphite sheet, at T = 384K. Our  simulations reveal that molecular orientations in the saturated monolayer exhibit a bistable distribution, characterized by an inner parallel arrangement of the molecules in close contact with the substrate and a slanted alignment, in those lying in adjacent, outer locations. Compared to the results  found in three dimensional, bulk phases, the analysis of the spatial correlations between sites participating in hydrogen bonding shows a clear enhancement of the intermolecular interactions, which also leads to stronger dipolar correlations. As a result, the gross structural features of the   monolayer can be cast in terms of mesoscopic domains, comprising units articulated via winding hydrogen bonds, that persist along  typical time intervals of a few tens of picoseconds.  On the dynamical side, a similar comparison of the characteristic decorrelation time for orientational motions shows a 4-fold increment.  Contrasting, the reduction of the system dimensionality leads to a larger diffusion constant. Possible substrate-induced anisotropies in the diffusive motions are also investigated.<br />
Fil: Rodriguez, Javier. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional del Centro de la Provincia de Buenos Aires. Facultad de Ciencias Exactas. Núcleo de Investigación en Educacion Ciencia y Tecnologia; Argentina
Fil: Elola, Maria Dolores. Comisión Nacional de Energía Atómica; Argentina
Fil: Laria, Daniel Hector. Comisión Nacional de Energía Atómica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina
description Using molecular dynamics techniques, we examine structural and dynamical characteristics of liquid-like, Imidazole(Im) monolayers physisorbed onto a planar graphite sheet, at T = 384K. Our  simulations reveal that molecular orientations in the saturated monolayer exhibit a bistable distribution, characterized by an inner parallel arrangement of the molecules in close contact with the substrate and a slanted alignment, in those lying in adjacent, outer locations. Compared to the results  found in three dimensional, bulk phases, the analysis of the spatial correlations between sites participating in hydrogen bonding shows a clear enhancement of the intermolecular interactions, which also leads to stronger dipolar correlations. As a result, the gross structural features of the   monolayer can be cast in terms of mesoscopic domains, comprising units articulated via winding hydrogen bonds, that persist along  typical time intervals of a few tens of picoseconds.  On the dynamical side, a similar comparison of the characteristic decorrelation time for orientational motions shows a 4-fold increment.  Contrasting, the reduction of the system dimensionality leads to a larger diffusion constant. Possible substrate-induced anisotropies in the diffusive motions are also investigated.<br />
publishDate 2014
dc.date.none.fl_str_mv 2014-11
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/11336/42263
Rodriguez, Javier; Elola, Maria Dolores; Laria, Daniel Hector; Equilibrium and dynamical characteristics of Imidazole Langmuir monolayers on graphite sheets; American Chemical Society; Journal of Physical Chemistry B; 119; 29; 11-2014; 9123-9128
1520-6106
CONICET Digital
CONICET
url http://hdl.handle.net/11336/42263
identifier_str_mv Rodriguez, Javier; Elola, Maria Dolores; Laria, Daniel Hector; Equilibrium and dynamical characteristics of Imidazole Langmuir monolayers on graphite sheets; American Chemical Society; Journal of Physical Chemistry B; 119; 29; 11-2014; 9123-9128
1520-6106
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://pubs.acs.org/doi/10.1021/jp508913w
info:eu-repo/semantics/altIdentifier/doi/10.1021/jp508913w
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 Chemical Society
publisher.none.fl_str_mv American Chemical Society
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_ 1846781273679331328
score 12.982451

Publicaciones similares