Artículo
Guàrdia, E.; Laria, D.; Martí, J. "Hydrogen bond structure and dynamics in aqueous electrolytes at ambient and supercritical conditions" (2006) Journal of Physical Chemistry B. 110(12):6332-6338
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Abstract:
Hydrogen bond (HB) connectivity in aqueous electrolyte solutions at ambient and supercritical conditions has been investigated by molecular dynamics techniques. Alkali metal and halides with different sizes have been considered. Modifications in the water HB architecture are more noticeable in the first ionic solvation shells and do not persist beyond the second shells. The coordination pattern is established between partners located in the first and second solvation shells. High-temperature results show dramatic reductions in the coordination number of water; at liquidlike densities the number of HBs is close to 2, while in steamlike environments water monomers are predominant. The addition of ions does not bring important modifications in the original HB structure for pure water. From the dynamical side, the lifetime of HBs shows minor modifications due to the simultaneous competing effects from a weaker HB structure combined with a slower reorientational dynamics of water induced by the Coulomb coupling with solute. At supercritical conditions, the overall dynamics of HB is roughly 1 order of magnitude faster than that at ambient conditions, regardless of the particular density considered. © 2006 American Chemical Society.
Registro:
| Documento: | Artículo |
| Título: | Hydrogen bond structure and dynamics in aqueous electrolytes at ambient and supercritical conditions |
| Autor: | Guàrdia, E.; Laria, D.; Martí, J. |
| Filiación: | Departament de Física i Enginyeria Nuclear, Universitat Politècnica de Catalunya, B4-B5 Campus Nord UPC, 08034 Barcelona, Catalonia, Spain Unidad Actividad Química, Comisión Nacional de Energía Atómica, Av. del Libertador 8250, 1429 Buenos Aires, Argentina Departamento de Química Inorgánica, Analítica y Química Física, Facultad de Ciencias Exactas y Naturales, Pabellón II, 1428 Buenos Aires, Argentina |
| Palabras clave: | Electrolytes; Ionic strength; Molecular dynamics; Molecular orientation; Monomers; Coordination number; Coulomb coupling; Ionic solvation; Reorientational dynamics; Hydrogen bonds |
| Año: | 2006 |
| Volumen: | 110 |
| Número: | 12 |
| Página de inicio: | 6332 |
| Página de fin: | 6338 |
| DOI: | http://dx.doi.org/10.1021/jp056981p |
| Título revista: | Journal of Physical Chemistry B |
| Título revista abreviado: | J Phys Chem B |
| ISSN: | 15206106 |
| CODEN: | JPCBF |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15206106_v110_n12_p6332_Guardia |
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Citas:
---------- APA ----------
Guàrdia, E., Laria, D. & Martí, J. (2006) . Hydrogen bond structure and dynamics in aqueous electrolytes at ambient and supercritical conditions. Journal of Physical Chemistry B, 110(12), 6332-6338.http://dx.doi.org/10.1021/jp056981p
---------- CHICAGO ----------
Guàrdia, E., Laria, D., Martí, J. "Hydrogen bond structure and dynamics in aqueous electrolytes at ambient and supercritical conditions" . Journal of Physical Chemistry B 110, no. 12 (2006) : 6332-6338.http://dx.doi.org/10.1021/jp056981p
---------- MLA ----------
Guàrdia, E., Laria, D., Martí, J. "Hydrogen bond structure and dynamics in aqueous electrolytes at ambient and supercritical conditions" . Journal of Physical Chemistry B, vol. 110, no. 12, 2006, pp. 6332-6338.http://dx.doi.org/10.1021/jp056981p
---------- VANCOUVER ----------
Guàrdia, E., Laria, D., Martí, J. Hydrogen bond structure and dynamics in aqueous electrolytes at ambient and supercritical conditions. J Phys Chem B. 2006;110(12):6332-6338.http://dx.doi.org/10.1021/jp056981p
