Surface Behavior of Aprotic Mixtures: Dimethyl Sulfoxide/Acetonitrile

Autores
Rodriguez, Javier; Elola, Maria Dolores; Martí, Jordi; Laria, Daniel Hector
Año de publicación
2017
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We present results from molecular dynamics simulations that examine microscopic characteristics of mixtures combining acetonitrile (ACN) and dimethyl sulfoxide (DMSO) at the vicinity of liquid/air and liquid/graphene interfaces. In the former interfaces, our simulations reveal a clear propensity of ACN to lie adjacent to the vapor phase at all concentrations. A simple model based on the consideration of a chemical equilibrium between bulk and surface states was found to be adequate to reproduce simulation results. Orientational correlations at the interface showed a mild tendency for dipolar aligments pointing toward the vapor phase in ACN-rich solutions; contrasting, in DMSO-rich mixtures, the preferential orientations looked mostly parallel to the interface. Close to graphene plates, the local scenarios reverse and local concentrations of DMSO are larger than the one observed in the bulk. Dynamical results reveal that the characteristic time scales describing orientational relaxations and residence times at the interfaces stretch as the concentration of ACN diminishes. For liquid/air interfaces residence times for ACN were found to be larger than those for DMSO. A classical treatment for the predictions of the C-H stretching band of the IR peaks in the bulk and at the interfaces reveals shifts that agree with experimental measurements.
Fil: Rodriguez, Javier. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín; Argentina
Fil: Elola, Maria Dolores. Comisión Nacional de Energía Atómica; Argentina
Fil: Martí, Jordi. Universidad Politécnica de Catalunya; España
Fil: Laria, Daniel Hector. 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. Comisión Nacional de Energía Atómica; Argentina
Materia
Aprotic Mixtures
Interfaces
Molecular Dynamics
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:11336/65009
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Surface Behavior of Aprotic Mixtures: Dimethyl Sulfoxide/AcetonitrileRodriguez, JavierElola, Maria DoloresMartí, JordiLaria, Daniel HectorAprotic MixturesInterfacesMolecular Dynamicshttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1We present results from molecular dynamics simulations that examine microscopic characteristics of mixtures combining acetonitrile (ACN) and dimethyl sulfoxide (DMSO) at the vicinity of liquid/air and liquid/graphene interfaces. In the former interfaces, our simulations reveal a clear propensity of ACN to lie adjacent to the vapor phase at all concentrations. A simple model based on the consideration of a chemical equilibrium between bulk and surface states was found to be adequate to reproduce simulation results. Orientational correlations at the interface showed a mild tendency for dipolar aligments pointing toward the vapor phase in ACN-rich solutions; contrasting, in DMSO-rich mixtures, the preferential orientations looked mostly parallel to the interface. Close to graphene plates, the local scenarios reverse and local concentrations of DMSO are larger than the one observed in the bulk. Dynamical results reveal that the characteristic time scales describing orientational relaxations and residence times at the interfaces stretch as the concentration of ACN diminishes. For liquid/air interfaces residence times for ACN were found to be larger than those for DMSO. A classical treatment for the predictions of the C-H stretching band of the IR peaks in the bulk and at the interfaces reveals shifts that agree with experimental measurements.Fil: Rodriguez, Javier. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín; ArgentinaFil: Elola, Maria Dolores. Comisión Nacional de Energía Atómica; ArgentinaFil: Martí, Jordi. Universidad Politécnica de Catalunya; EspañaFil: Laria, Daniel Hector. 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. Comisión Nacional de Energía Atómica; ArgentinaAmerican Chemical Society2017-07info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/65009Rodriguez, Javier; Elola, Maria Dolores; Martí, Jordi; Laria, Daniel Hector; Surface Behavior of Aprotic Mixtures: Dimethyl Sulfoxide/Acetonitrile; American Chemical Society; Journal of Physical Chemistry C; 121; 27; 7-2017; 14618-146271932-7447CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/10.1021/acs.jpcc.7b03154info:eu-repo/semantics/altIdentifier/doi/10.1021/acs.jpcc.7b03154info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:47:07Zoai:ri.conicet.gov.ar:11336/65009instacron: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:34982025-09-03 09:47:07.624CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Surface Behavior of Aprotic Mixtures: Dimethyl Sulfoxide/Acetonitrile
title Surface Behavior of Aprotic Mixtures: Dimethyl Sulfoxide/Acetonitrile
spellingShingle Surface Behavior of Aprotic Mixtures: Dimethyl Sulfoxide/Acetonitrile
Rodriguez, Javier
Aprotic Mixtures
Interfaces
Molecular Dynamics
title_short Surface Behavior of Aprotic Mixtures: Dimethyl Sulfoxide/Acetonitrile
title_full Surface Behavior of Aprotic Mixtures: Dimethyl Sulfoxide/Acetonitrile
title_fullStr Surface Behavior of Aprotic Mixtures: Dimethyl Sulfoxide/Acetonitrile
title_full_unstemmed Surface Behavior of Aprotic Mixtures: Dimethyl Sulfoxide/Acetonitrile
title_sort Surface Behavior of Aprotic Mixtures: Dimethyl Sulfoxide/Acetonitrile
dc.creator.none.fl_str_mv Rodriguez, Javier
Elola, Maria Dolores
Martí, Jordi
Laria, Daniel Hector
author Rodriguez, Javier
author_facet Rodriguez, Javier
Elola, Maria Dolores
Martí, Jordi
Laria, Daniel Hector
author_role author
author2 Elola, Maria Dolores
Martí, Jordi
Laria, Daniel Hector
author2_role author
author
author
dc.subject.none.fl_str_mv Aprotic Mixtures
Interfaces
Molecular Dynamics
topic Aprotic Mixtures
Interfaces
Molecular Dynamics
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 present results from molecular dynamics simulations that examine microscopic characteristics of mixtures combining acetonitrile (ACN) and dimethyl sulfoxide (DMSO) at the vicinity of liquid/air and liquid/graphene interfaces. In the former interfaces, our simulations reveal a clear propensity of ACN to lie adjacent to the vapor phase at all concentrations. A simple model based on the consideration of a chemical equilibrium between bulk and surface states was found to be adequate to reproduce simulation results. Orientational correlations at the interface showed a mild tendency for dipolar aligments pointing toward the vapor phase in ACN-rich solutions; contrasting, in DMSO-rich mixtures, the preferential orientations looked mostly parallel to the interface. Close to graphene plates, the local scenarios reverse and local concentrations of DMSO are larger than the one observed in the bulk. Dynamical results reveal that the characteristic time scales describing orientational relaxations and residence times at the interfaces stretch as the concentration of ACN diminishes. For liquid/air interfaces residence times for ACN were found to be larger than those for DMSO. A classical treatment for the predictions of the C-H stretching band of the IR peaks in the bulk and at the interfaces reveals shifts that agree with experimental measurements.
Fil: Rodriguez, Javier. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín; Argentina
Fil: Elola, Maria Dolores. Comisión Nacional de Energía Atómica; Argentina
Fil: Martí, Jordi. Universidad Politécnica de Catalunya; España
Fil: Laria, Daniel Hector. 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. Comisión Nacional de Energía Atómica; Argentina
description We present results from molecular dynamics simulations that examine microscopic characteristics of mixtures combining acetonitrile (ACN) and dimethyl sulfoxide (DMSO) at the vicinity of liquid/air and liquid/graphene interfaces. In the former interfaces, our simulations reveal a clear propensity of ACN to lie adjacent to the vapor phase at all concentrations. A simple model based on the consideration of a chemical equilibrium between bulk and surface states was found to be adequate to reproduce simulation results. Orientational correlations at the interface showed a mild tendency for dipolar aligments pointing toward the vapor phase in ACN-rich solutions; contrasting, in DMSO-rich mixtures, the preferential orientations looked mostly parallel to the interface. Close to graphene plates, the local scenarios reverse and local concentrations of DMSO are larger than the one observed in the bulk. Dynamical results reveal that the characteristic time scales describing orientational relaxations and residence times at the interfaces stretch as the concentration of ACN diminishes. For liquid/air interfaces residence times for ACN were found to be larger than those for DMSO. A classical treatment for the predictions of the C-H stretching band of the IR peaks in the bulk and at the interfaces reveals shifts that agree with experimental measurements.
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
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/11336/65009
Rodriguez, Javier; Elola, Maria Dolores; Martí, Jordi; Laria, Daniel Hector; Surface Behavior of Aprotic Mixtures: Dimethyl Sulfoxide/Acetonitrile; American Chemical Society; Journal of Physical Chemistry C; 121; 27; 7-2017; 14618-14627
1932-7447
CONICET Digital
CONICET
url http://hdl.handle.net/11336/65009
identifier_str_mv Rodriguez, Javier; Elola, Maria Dolores; Martí, Jordi; Laria, Daniel Hector; Surface Behavior of Aprotic Mixtures: Dimethyl Sulfoxide/Acetonitrile; American Chemical Society; Journal of Physical Chemistry C; 121; 27; 7-2017; 14618-14627
1932-7447
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/10.1021/acs.jpcc.7b03154
info:eu-repo/semantics/altIdentifier/doi/10.1021/acs.jpcc.7b03154
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
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
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score 13.13397

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