Modeling of aqueous electrolyte solutions based on perturbed-chain statistical associating fluid theory incorporated with primitive mean spherical approximation |
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Authors: | Bong-Seop Lee Ki-Chang Kim |
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Affiliation: | (1) Institute of Physical Chemistry and Polymer Physics, Leibniz-Institute of Polymer Research Dresden, Hohe Str. 6, 01069 Dresden, Germany;(2) Present address: Wiesenstr. 8, 01277 Dresden, Germany |
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Abstract: | In this work an equation of state applicable to the system containing electrolytes has been developed by coupling the perturbed
chain statistical associating fluid theory (PC-SAFT) with the primitive mean spherical approximation. The resulting electrolyte
equation of state is characterized by 4 ion parameters for each of the cation and anion contained in aqueous solutions, and
4 ion specific parameters for each of six cations (Li+, Na+, K+, Rb+, Mg2+ and Ca2+) and six anions (Cl−, Br−, I−, HCO3−, NO3− and SO42−) were estimated, based upon the individual ion approach, from the fitting of experimental densities and mean ionic activity
coefficients of 26 aqueous single-salt solutions at 298.15 K and 1 bar. The present equation of state with the estimated individual
ion parameters has been found to satisfactorily describe not only the densities and mean ionic activity coefficients, but
also osmotic coefficients and water activities of single-salt aqueous solutions. Furthermore, the present model was extended
to two-salt aqueous solutions, and it has been found that thermodynamic properties such as mentioned above, of two-salt solutions,
can be well predicted with the present model, without any additional adjustable parameters. |
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