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Effects of concentration on structure, dielectric, and dynamic properties of aqueous NaCl solutions using a polarizable model
Sala Viñas, Jonàs; Guàrdia Manuel, Elvira; Martí Rabassa, Jordi
Universitat Politècnica de Catalunya. Departament de Física i Enginyeria Nuclear; Universitat Politècnica de Catalunya. SIMCON - Grup de Recerca de Simulació per Ordinador en Matèria Condensada
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 and molecular dipole moment correlation functions revealed decay times of the order of 10 ps, roughly independent of concentration. The analysis of electric conductivity by means of current-current correlation functions also included the calculation of cross terms corresponding to dipole moment-current correlations, which proved to be non-neglectable at short times and especially relevant at high concentrations (m = 4 mol kg−1). Frequency dependent dielectric constants and conductivities have been computed and the role of cross correlations has been analyzed. In all cases both concentration and cross correlations have significant influence in the results
Àrees temàtiques de la UPC::Física
Molecular dynamics
Ionic structure
Dinàmica molecular
Ions
Attribution-NonCommercial-NoDerivs 3.0 Spain
http://creativecommons.org/licenses/by-nc-nd/3.0/es/
info:eu-repo/semantics/publishedVersion
Artículo
American Institute of Physics (AIP)
         

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