Artículo
Galvagno, M.; Laria, D.; Rodriguez, J. "Structural and dynamical characteristics of mesoscopic H+[H2O]n clusters" (2007) Journal of Molecular Liquids. 136(3):317-322
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Abstract:
Structural and dynamical characteristics pertaining to the solvation of an excess proton in liquid-like nanoclusters of the type [H2O]n are investigated using Molecular Dynamics experiments. Three different aggregate sizes were analyzed: n = 10, 21 and 125. The simulation experiments were performed using a multistate empirical valence bond Hamiltonian model. While in the smallest aggregates the proton occupies a central position, the stable solvation environments for n = 21 and 125 are located at the cluster boundaries. In all cases, the structure of the closest solvation shell of the excess charge remains practically unchanged and coincides with that observed in bulk water. Compared to results obtained in bulk, the computed rates for proton transfer in clusters are between one and two orders of magnitude slower, and tend to increase for larger cluster sizes. © 2007 Elsevier B.V. All rights reserved.
Registro:
| Documento: | Artículo |
| Título: | Structural and dynamical characteristics of mesoscopic H+[H2O]n clusters |
| Autor: | Galvagno, M.; Laria, D.; Rodriguez, J. |
| Filiación: | Unidad Actividad Física, Comisión Nacional de Energía Atómica, Avenida Libertador 8250, 1429 Buenos Aires, Argentina Departamento de Química Inorgánica, Analítica y Química-Física, INQUIMAE, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Pabellón II, 1428, Buenos Aires, Argentina |
| Palabras clave: | Molecular Dynamics; Proton solvation; Water clusters; Agglomeration; Hamiltonians; Molecular dynamics; Molecular structure; Proton transfer; Solvation; Aggregate sizes; Liquid-like nanoclusters; Proton solvation; Water clusters; Nanoclusters |
| Año: | 2007 |
| Volumen: | 136 |
| Número: | 3 |
| Página de inicio: | 317 |
| Página de fin: | 322 |
| DOI: | http://dx.doi.org/10.1016/j.molliq.2007.08.008 |
| Título revista: | Journal of Molecular Liquids |
| Título revista abreviado: | J Mol Liq |
| ISSN: | 01677322 |
| CODEN: | JMLID |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01677322_v136_n3_p317_Galvagno |
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Citas:
---------- APA ----------
Galvagno, M., Laria, D. & Rodriguez, J. (2007) . Structural and dynamical characteristics of mesoscopic H+[H2O]n clusters. Journal of Molecular Liquids, 136(3), 317-322.http://dx.doi.org/10.1016/j.molliq.2007.08.008
---------- CHICAGO ----------
Galvagno, M., Laria, D., Rodriguez, J. "Structural and dynamical characteristics of mesoscopic H+[H2O]n clusters" . Journal of Molecular Liquids 136, no. 3 (2007) : 317-322.http://dx.doi.org/10.1016/j.molliq.2007.08.008
---------- MLA ----------
Galvagno, M., Laria, D., Rodriguez, J. "Structural and dynamical characteristics of mesoscopic H+[H2O]n clusters" . Journal of Molecular Liquids, vol. 136, no. 3, 2007, pp. 317-322.http://dx.doi.org/10.1016/j.molliq.2007.08.008
---------- VANCOUVER ----------
Galvagno, M., Laria, D., Rodriguez, J. Structural and dynamical characteristics of mesoscopic H+[H2O]n clusters. J Mol Liq. 2007;136(3):317-322.http://dx.doi.org/10.1016/j.molliq.2007.08.008
