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

Author
Sala, J.; Guardia, E.; Marti, J.
Type of activity
Journal article
Journal
Journal of chemical physics
Date of publication
2010-06-03
Volume
132
Number
21
First page
214505-1
Last page
214505-11
DOI
https://doi.org/10.1063/1.3429253 Open in new window
Repository
http://hdl.handle.net/2117/7772 Open in new window
URL
http://jcp.aip.org/jcpsa6/v132/i21/p214505_s1 Open in new window
Abstract
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...
Citation
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.
Group of research
CEBIM - Molecular Biotechnology Centre
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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