Surface Behavior of Aprotic Mixtures: Dimethyl Sulfoxide/Acetonitrile

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...

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Autores principales: Rodriguez, J., Elola, M.D., Martí, J., Laria, D.
Formato: JOUR
Materias:
Dimethyl sulfoxide
Mixtures
Molecular dynamics
Organic solvents
Chemical equilibriums
Dimethyl sulfoxide (DMSO)
Liquid/air interface
Microscopic characteristics
Molecular dynamics simulations
Orientational correlations
Orientational relaxation
Preferential orientation
Phase interfaces
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_19327447_v121_n27_p14618_Rodriguez
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_19327447_v121_n27_p14618_Rodriguez
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spelling todo:paper_19327447_v121_n27_p14618_Rodriguez2023-10-03T16:36:04Z Surface Behavior of Aprotic Mixtures: Dimethyl Sulfoxide/Acetonitrile Rodriguez, J. Elola, M.D. Martí, J. Laria, D. Dimethyl sulfoxide Mixtures Molecular dynamics Organic solvents Chemical equilibriums Dimethyl sulfoxide (DMSO) Liquid/air interface Microscopic characteristics Molecular dynamics simulations Orientational correlations Orientational relaxation Preferential orientation Phase interfaces 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. © 2017 American Chemical Society. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_19327447_v121_n27_p14618_Rodriguez
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Dimethyl sulfoxide
Mixtures
Molecular dynamics
Organic solvents
Chemical equilibriums
Dimethyl sulfoxide (DMSO)
Liquid/air interface
Microscopic characteristics
Molecular dynamics simulations
Orientational correlations
Orientational relaxation
Preferential orientation
Phase interfaces
spellingShingle Dimethyl sulfoxide
Mixtures
Molecular dynamics
Organic solvents
Chemical equilibriums
Dimethyl sulfoxide (DMSO)
Liquid/air interface
Microscopic characteristics
Molecular dynamics simulations
Orientational correlations
Orientational relaxation
Preferential orientation
Phase interfaces
Rodriguez, J.
Elola, M.D.
Martí, J.
Laria, D.
Surface Behavior of Aprotic Mixtures: Dimethyl Sulfoxide/Acetonitrile
topic_facet Dimethyl sulfoxide
Mixtures
Molecular dynamics
Organic solvents
Chemical equilibriums
Dimethyl sulfoxide (DMSO)
Liquid/air interface
Microscopic characteristics
Molecular dynamics simulations
Orientational correlations
Orientational relaxation
Preferential orientation
Phase interfaces
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. © 2017 American Chemical Society.
format JOUR
author Rodriguez, J.
Elola, M.D.
Martí, J.
Laria, D.
author_facet Rodriguez, J.
Elola, M.D.
Martí, J.
Laria, D.
author_sort Rodriguez, J.
title Surface Behavior of Aprotic Mixtures: Dimethyl Sulfoxide/Acetonitrile
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
url http://hdl.handle.net/20.500.12110/paper_19327447_v121_n27_p14618_Rodriguez
work_keys_str_mv AT rodriguezj surfacebehaviorofaproticmixturesdimethylsulfoxideacetonitrile
AT elolamd surfacebehaviorofaproticmixturesdimethylsulfoxideacetonitrile
AT martij surfacebehaviorofaproticmixturesdimethylsulfoxideacetonitrile
AT lariad surfacebehaviorofaproticmixturesdimethylsulfoxideacetonitrile
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