Artículo
Guàrdia, E.; Martí, J.; García-Tarrés, L.; Laria, D. "A molecular dynamics simulation study of hydrogen bonding in aqueous ionic solutions" (2005) Journal of Molecular Liquids. 117(1-3):63-67
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Abstract:
A series of molecular dynamics (MD) simulations have been carried out to study hydrogen bonding in aqueous ionic solutions at ambient conditions. Alkali metal and halides with different sizes have been considered. A separate study of the hydrogen bond (HB) populations in the first and second hydration shells has been performed and characteristic lifetimes of the hydrogen bonds have been determined in each case. The influence of ion size and charge is discussed. © 2004 Elsevier B.V. All rights reserved.
Registro:
| Documento: | Artículo |
| Título: | A molecular dynamics simulation study of hydrogen bonding in aqueous ionic solutions |
| Autor: | Guàrdia, E.; Martí, J.; García-Tarrés, L.; Laria, D. |
| Filiación: | Dept. De Fis. I Enginyeria Nucl., Univ. Politecnica De Catalunya, B4-B5 Campus Nord, Jordi Girona 1-3, 08034 Barcelona, Spain Unidad Actividad Química, Comn. Nac. De Ener. Atómica, Av. del Libertador 8250, 1429 Buenos Aires, Argentina Depto. De Quím. Inorg., Analitica Y Quim. Fis., Fac. De Cie. Exact. Y Nat., Univ. D., Pabellón II, 1428 Buenos Aires, Argentina |
| Palabras clave: | Aqueous ionic solution; Hydrogen bonding; Molecular dynamics simulation; Algorithms; Boundary conditions; Boundary value problems; Computer simulation; Hydration; Hydrogen; Hydrogen bonds; Integration; Ions; Molecular dynamics; Oxygen; Thermal effects; Aqueous ionic solutions; Ionic solutions; Molecular dynamics (MD) simulations; Water models; Solutions |
| Año: | 2005 |
| Volumen: | 117 |
| Número: | 1-3 |
| Página de inicio: | 63 |
| Página de fin: | 67 |
| DOI: | http://dx.doi.org/10.1016/j.molliq.2004.08.004 |
| 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_v117_n1-3_p63_Guardia |
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Citas:
---------- APA ----------
Guàrdia, E., Martí, J., García-Tarrés, L. & Laria, D. (2005) . A molecular dynamics simulation study of hydrogen bonding in aqueous ionic solutions. Journal of Molecular Liquids, 117(1-3), 63-67.http://dx.doi.org/10.1016/j.molliq.2004.08.004
---------- CHICAGO ----------
Guàrdia, E., Martí, J., García-Tarrés, L., Laria, D. "A molecular dynamics simulation study of hydrogen bonding in aqueous ionic solutions" . Journal of Molecular Liquids 117, no. 1-3 (2005) : 63-67.http://dx.doi.org/10.1016/j.molliq.2004.08.004
---------- MLA ----------
Guàrdia, E., Martí, J., García-Tarrés, L., Laria, D. "A molecular dynamics simulation study of hydrogen bonding in aqueous ionic solutions" . Journal of Molecular Liquids, vol. 117, no. 1-3, 2005, pp. 63-67.http://dx.doi.org/10.1016/j.molliq.2004.08.004
---------- VANCOUVER ----------
Guàrdia, E., Martí, J., García-Tarrés, L., Laria, D. A molecular dynamics simulation study of hydrogen bonding in aqueous ionic solutions. J Mol Liq. 2005;117(1-3):63-67.http://dx.doi.org/10.1016/j.molliq.2004.08.004
