Artículo
Guàrdia, E.; Laria, D.; Martí, J. "Reorientational dynamics of water in aqueous ionic solutions at supercritical conditions: A computer simulation study" (2006) Journal of Molecular Liquids. 125(2-3):107-114
Consulte la política de Acceso Abierto del editor
Abstract:
We present results of a computer simulation study on the reorientational dynamics of water molecules in aqueous ionic solutions at supercritical conditions. We carried out molecular dynamics simulations along the isotherm T = 650 K and densities ranging from ρ = 0.7 g cm- 3 down to ρ = 0.05 g cm- 3. We adopted the SPC/E water model. The ionic species included Na+ and Cl- ions. Our attention has been focused on the reorientational dynamics of the solvation shell molecules. Reorientational correlation times are reported and compared with those corresponding to pure water at the same thermodynamic conditions. We find that the influence of the ions goes beyond the first solvation shell and significantly affects the motion of the molecules lying in the second solvation shell. This differs with earlier studies of aqueous ionic solutions at room temperature. © 2005 Elsevier B.V. All rights reserved.
Registro:
| Documento: | Artículo |
| Título: | Reorientational dynamics of water in aqueous ionic solutions at supercritical conditions: A computer simulation study |
| 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, Universidad de Buenos Aires, Pabellón II, 1428 Buenos Aires, Argentina |
| Palabras clave: | Molecular dynamics simulations; Reorientational dynamics; Supercritical solutions; Water; Computer simulation; Mathematical models; Molecular dynamics; Solutions; Water; Molecular dynamics simulations; Reorientational dynamics; Solvation shells; Supercritical solutions; Supercritical fluids |
| Año: | 2006 |
| Volumen: | 125 |
| Número: | 2-3 |
| Página de inicio: | 107 |
| Página de fin: | 114 |
| DOI: | http://dx.doi.org/10.1016/j.molliq.2005.11.028 |
| 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_v125_n2-3_p107_Guardia |
Referencias:
- Eisenberg, D., Kauzmann, W., (1969) The Structure and Properties of Water, , Oxford University Press, New York
- (1972) Water: A Comprehensive Treatise, , Franks F. (Ed), Plenum Press, New York
- Canganella, F., Gambacorta, A., Kato, C., Horikoshi, K., (2000) Microbiol. Res., 154, p. 297
- Shanableh, A., (2000) Water Res., 34, p. 945
- Mitton, D.B., Orzalli, J.C., Latanision, R.M., (1995) Physical Chemistry of Aqueous Systems: Meeting the Needs of Industry, , White H.J., Sengers J.V., Neumann D.B., and Bellows J.C. (Eds), Begell House, New York
- Conway, B.E., (1992) Chem. Soc. Rev., 21, p. 253
- Mesmer, R.E., Sweeton, F.H., Hitch, B.F., Baes, C.F., (1976) High Temperature High Pressure Electrochemistry in Aqueous Solutions, , Jones D.d.G., and Staehle R.W. (Eds), National Association of Corrosion Engineers, Houston, TX
- Wood, R.H., Smith-Magowan, D., (1980) Thermodynamics of Aqueous Systems with Industrial Applications, 133. , Newman S.A. (Ed), American Chemical Society, Washington, DC
- Marshall, W.L., Frantz, J.D., (1987) Hydrothermal Experimental Techniques, Chapter 11, , Ulmer G.C., and Barnes H.L. (Eds), John Wiley and Sons, New York
- Walrafen, G.E., (1966) J. Chem. Phys., 44, p. 1546
- Walrafen, G.E., (1970) J. Chem. Phys., 52, p. 4176
- Amo, Y., Tominaga, Y., (2000) Physica, A, 275, p. 33
- Pfund, D.M., Darab, J.G., Fulton, J.L., Ma, Y., (1994) J. Phys. Chem., 98, p. 13102
- Wallen, S.L., Pfund, D.M., Fulton, J.L., (1998) J. Chem. Phys., 108, p. 4039
- Enderby, J.E., (1995) Chem. Soc. Rev., 24, p. 159
- de Jong, P.H.K., Neilson, G.W., Bellissent-Funel, M.C., (1996) J. Chem. Phys., 105, p. 5155
- Yamaguchi, T., Yamaguchi, M., Ohzono, H., Wakita, H., Yamanaka, K., (1996) Chem. Phys. Lett., 252, p. 317
- Kropman, M.F., Bakker, H.J., (2001) Science, 291, p. 2118
- Koneshan, S., Rasaiah, J.C., Lynden-Bell, R.M., Lee, S.H., (1998) J. Phys. Chem., B, 102, p. 4193
- Chandra, A., (2000) Phys. Rev. Lett., 85, p. 768
- Guàrdia, E., Martí, J., García-Tarrés, L., Laria, D., (2005) J. Mol. Liq., 117, p. 63
- Chialvo, A.A., Cummings, P.T., Simonson, J.M., Mesmer, R.E., (1999) J. Chem. Phys., 110, p. 1064
- Chialvo, A.A., Cummings, P.T., Simonson, J.M., Mesmer, R.E., (1999) J. Chem. Phys., 110, p. 1075
- Driesner, T., Cummings, P.T., (1999) J. Chem. Phys., 111, p. 5141
- Lee, S.H., Cummings, P.T., (2000) J. Chem. Phys., 112, p. 864
- Chialvo, A.A., Kusalik, P.T., Cummings, P.T., Simonson, J.M., (2001) J. Chem. Phys., 114, p. 3575
- Balbuena, P.B., Johnston, K.P., Rossky, P.J., (1996) J. Phys. Chem., 100, p. 2706
- Lee, S.H., Rasaiah, J.C., (1996) J. Phys. Chem., 100, p. 1420
- Balbuena, P.B., Johnston, K.P., Rossky, P.J., Hyun, J.-K., (1998) J. Phys. Chem., B, 102, p. 3806
- Koneshan, S., Rasaiah, J.C., (2000) J. Chem. Phys., 113, p. 8125
- Rasaiah, J.C., Noworyta, J.P., Koneshan, S., (2000) J. Am. Chem. Soc., 122, p. 11182
- Noworyta, J.P., Koneshan, S., Rasaiah, J.C., (2000) J. Am. Chem. Soc., 122, p. 11194
- Koneshan, S., Rasaiah, J.C., Dang, L.X., (2001) J. Chem. Phys., 114, p. 7544
- Hyun, J.-K., Johnston, K.P., Rossky, P.J., (2001) J. Phys. Chem., B, 105, p. 9302
- Masia, M., Rey, R., (2003) J. Phys. Chem., B, 107, p. 2651
- Mizan, T.I., Savage, P.E., Zi, R.M., (1996) J. Phys. Chem., 100, p. 403
- Martí, J., Padró, J.A., Guàrdia, E., (1996) J. Chem. Phys., 105, p. 639
- Martí, J., (1999) J. Chem. Phys., 110, p. 6876
- Luzar, A., (2000) J. Chem. Phys., 113, p. 10663
- Martí, J., (2000) Phys. Rev., E, 61, p. 449
- Chandra, A., (2003) J. Phys. Chem., B, 107, p. 3899
- Berendsen, H.J.C., Grigera, J.R., Straatsma, T.P., (1987) J. Phys. Chem., 91, p. 6269
- Dang, L.X., (1995) J. Am. Chem. Soc., 117, p. 6954
- Berendsen, H.J.C., Postma, J.P.M., van Gunsteren, W.F., DiNola, A., Haak, J.R., (1984) J. Phys. Chem., 81, p. 3684
- Allen, M.P., Tildsley, D.J., (1987) Computer Simulation of Liquids, Chapter 5, , Clarendon Press, Oxford
- Chowdhuri, S., Chandra, A., (2001) J. Chem. Phys., 115, p. 3732
- Raugei, S., Klein, M.L., (2002) J. Chem. Phys., 116, p. 196
- Møller, K.B., Rey, R., Masia, M., Hynes, J.T., (2005) J. Chem. Phys., 122, p. 114508
- Impey, R.W., Madden, P.A., McDonald, I.R., (1983) J. Phys. Chem., 87, p. 5071
- Guàrdia, E., Padró, J.A., (1990) J. Phys. Chem., 94, p. 6049
- Weintgärtner, H., Nadolny, H., Oleinikova, A., Ludwig, R., (2004) J. Chem. Phys., 120, p. 11692
- Guàrdia, E., Martí, J., (2002) J. Mol. Liq., 101, p. 137
- Guàrdia, E., Martí, J., (2004) Phys. Rev., E, 69, p. 011502
- Kropman, M.F., Nienhuys, H.-K., Bakker, H.J., (2002) Phys. Rev. Lett., 88, p. 77601
Citas:
---------- APA ----------
Guàrdia, E., Laria, D. & Martí, J. (2006) . Reorientational dynamics of water in aqueous ionic solutions at supercritical conditions: A computer simulation study. Journal of Molecular Liquids, 125(2-3), 107-114.http://dx.doi.org/10.1016/j.molliq.2005.11.028
---------- CHICAGO ----------
Guàrdia, E., Laria, D., Martí, J. "Reorientational dynamics of water in aqueous ionic solutions at supercritical conditions: A computer simulation study" . Journal of Molecular Liquids 125, no. 2-3 (2006) : 107-114.http://dx.doi.org/10.1016/j.molliq.2005.11.028
---------- MLA ----------
Guàrdia, E., Laria, D., Martí, J. "Reorientational dynamics of water in aqueous ionic solutions at supercritical conditions: A computer simulation study" . Journal of Molecular Liquids, vol. 125, no. 2-3, 2006, pp. 107-114.http://dx.doi.org/10.1016/j.molliq.2005.11.028
---------- VANCOUVER ----------
Guàrdia, E., Laria, D., Martí, J. Reorientational dynamics of water in aqueous ionic solutions at supercritical conditions: A computer simulation study. J Mol Liq. 2006;125(2-3):107-114.http://dx.doi.org/10.1016/j.molliq.2005.11.028
