Theoretical and practical investigation of ion–ion association in electrolyte solutions

In this study, we present a new equation of state for electrolyte solutions, integrating the statistical associating fluid theory for variable range interactions utilizing the generic Mie form and binding Debye–Hückel theories. This equation of state underscores the pivotal role of ion–ion associati...

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Bibliographic Details
Published in:The Journal of chemical physics 2024-04, Vol.160 (15)
Main Authors: Naseri Boroujeni, Saman, Maribo-Mogensen, B., Liang, X., Kontogeorgis, G. M.
Format: Article
Language:English
Subjects:
Activity coefficients
Aqueous solutions
Electrical resistivity
Electrolytes
Equations of state
Ion association
Magnesium sulfate
Sodium chloride
Thermodynamic properties
Transport properties
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Summary:In this study, we present a new equation of state for electrolyte solutions, integrating the statistical associating fluid theory for variable range interactions utilizing the generic Mie form and binding Debye–Hückel theories. This equation of state underscores the pivotal role of ion–ion association in determining the properties of electrolyte solutions. We propose a unified framework that simultaneously examines the thermodynamic properties of electrolyte solutions and their electrical conductivity, given the profound impact of ion pairing on this transport property. Using this equation of state, we predict the liquid density, mean ionic activity coefficient, and osmotic coefficient for binary NaCl, Na2SO4, and MgSO4 aqueous solutions at 298.15 K. Additionally, we evaluate the molar conductivity of these systems by considering the fraction of free ions derived from our equation of state in conjunction with two advanced electrical conductivity models. Our results reveal that, while ion–ion association has a minimal influence on the modification of the predicted properties of sodium chloride solutions, their impact on sodium and magnesium sulfate solutions is considerably more noticeable.
ISSN:0021-9606
1089-7690
DOI:10.1063/5.0198308