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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2017
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_19327447_v121_n27_p14618_Rodriguez http://hdl.handle.net/20.500.12110/paper_19327447_v121_n27_p14618_Rodriguez |
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paper:paper_19327447_v121_n27_p14618_Rodriguez2023-06-08T16:31:40Z Surface Behavior of Aprotic Mixtures: Dimethyl Sulfoxide/Acetonitrile 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. 2017 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_19327447_v121_n27_p14618_Rodriguez 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 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. |
| 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 |
| publishDate |
2017 |
| url |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_19327447_v121_n27_p14618_Rodriguez http://hdl.handle.net/20.500.12110/paper_19327447_v121_n27_p14618_Rodriguez |
| _version_ |
1768541914518257664 |