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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American Chemical Society
2017
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| LEADER | 16769caa a22013097a 4500 | ||
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| 001 | PAPER-17659 | ||
| 003 | AR-BaUEN | ||
| 005 | 20230518204900.0 | ||
| 008 | 190410s2017 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-85024923980 | |
| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 100 | 1 | |a Rodriguez, J. | |
| 245 | 1 | 0 | |a Surface Behavior of Aprotic Mixtures: Dimethyl Sulfoxide/Acetonitrile |
| 260 | |b American Chemical Society |c 2017 | ||
| 270 | 1 | 0 | |m Laria, D.; Departamento de Física de la Materia Condensada, Comisión Nacional de Energía Atómica, Avenida Libertador 8250, Argentina; email: dhlaria@cnea.gov.ar |
| 506 | |2 openaire |e Política editorial | ||
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| 520 | 3 | |a 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. |l eng | |
| 593 | |a Departamento de Física de la Materia Condensada, Comisión Nacional de Energía Atómica, Avenida Libertador 8250, Buenos Aires, 1429, Argentina | ||
| 593 | |a ECyT, UNSAM, Martín de Irigoyen 3100, San Martín, Pcia. de Buenos Aires, 1650, Argentina | ||
| 593 | |a Department of Physics, Technical University of Catalonia, Barcelona Tech. B5-209 UPC Northern Campus, Jordi Girona 1-3, Barcelona, Catalonia, 08034, Spain | ||
| 593 | |a Departamento de Química Inorgánica, Analítica y Química-Física, INQUIMAE-CONICET, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires Ciudad Universitaria, Pabellón II, Buenos Aires, 1428, Argentina | ||
| 690 | 1 | 0 | |a DIMETHYL SULFOXIDE |
| 690 | 1 | 0 | |a MIXTURES |
| 690 | 1 | 0 | |a MOLECULAR DYNAMICS |
| 690 | 1 | 0 | |a ORGANIC SOLVENTS |
| 690 | 1 | 0 | |a CHEMICAL EQUILIBRIUMS |
| 690 | 1 | 0 | |a DIMETHYL SULFOXIDE (DMSO) |
| 690 | 1 | 0 | |a LIQUID/AIR INTERFACE |
| 690 | 1 | 0 | |a MICROSCOPIC CHARACTERISTICS |
| 690 | 1 | 0 | |a MOLECULAR DYNAMICS SIMULATIONS |
| 690 | 1 | 0 | |a ORIENTATIONAL CORRELATIONS |
| 690 | 1 | 0 | |a ORIENTATIONAL RELAXATION |
| 690 | 1 | 0 | |a PREFERENTIAL ORIENTATION |
| 690 | 1 | 0 | |a PHASE INTERFACES |
| 700 | 1 | |a Elola, M.D. | |
| 700 | 1 | |a Martí, J. | |
| 700 | 1 | |a Laria, D. | |
| 773 | 0 | |d American Chemical Society, 2017 |g v. 121 |h pp. 14618-14627 |k n. 27 |p J. Phys. Chem. C |x 19327447 |t Journal of Physical Chemistry C | |
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| 856 | 4 | 0 | |u https://doi.org/10.1021/acs.jpcc.7b03154 |y DOI |
| 856 | 4 | 0 | |u https://hdl.handle.net/20.500.12110/paper_19327447_v121_n27_p14618_Rodriguez |y Handle |
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