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Effects of concentration on structure, dielectric, and dynamic properties of aqueous NaCl solutions using a polarizable model

Autor
Sala, J.; Guardia, E.; Marti, J.
Tipus d'activitat
Article en revista
Revista
Journal of chemical physics
Data de publicació
2010-06-03
Volum
132
Número
21
Pàgina inicial
214505-1
Pàgina final
214505-11
DOI
https://doi.org/10.1063/1.3429253 Obrir en finestra nova
Repositori
http://hdl.handle.net/2117/7772 Obrir en finestra nova
URL
http://jcp.aip.org/jcpsa6/v132/i21/p214505_s1 Obrir en finestra nova
Resum
The study of NaCl solutions in water at finite concentration, explicitly including polarization in water molecules and ions, has been carried out by molecular dynamics simulations. A comparison of the RPOL polarizable model with the rigid SPC/E potential for water has been included. Structure obtained with the two models does not show significant differences, although some deviations in the NaNa radial distribution functions at all concentrations are observed. Dielectric properties such as total...
Citació
Sala, J.; Guàrdia, E.; Martí, J. Effects of concentration on structure, dielectric, and dynamic properties of aqueous NaCl solutions using a polarizable model. "The Journal of Chemical Physics", 03 Juny 2010, vol. 132, núm. 21, p. 214505-1-214505-11.
Grup de recerca
CEBIM - Centre de Biotecnologia Molecular
FIPACOM - First-principles approaches to condensed matter physics: quantum effects and complexity

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