Comment on “Binding Debye–Hückel theory for associative electrolyte solutions” [J. Chem. Phys. 159, 154503 (2023)] - Sorbonne Université
Journal Articles The Journal of Chemical Physics Year : 2024

Comment on “Binding Debye–Hückel theory for associative electrolyte solutions” [J. Chem. Phys. 159, 154503 (2023)]

Abstract

It is argued that the Binding Debye–Hückel (BiDH) model proposed by Naseri Boroujeni et al. [J. Chem. Phys. 159, 154503 (2023)] might not be appropriate for the description of Monte Carlo simulation data obtained for primitive model electrolytes. The first reason is that the original Debye–Hückel (DH) theory is of low accuracy for describing deviations from ideality in concentrated solutions of strong salts. The DH framework is thus a poor basis for building a model including association. The second reason is that the mean-spherical approximation, without assumption of association, apparently predicts Monte Carlo (MC) data for primitive electrolytes better than BiDH. Thus, the BiDH model seems to be simply a way of compensating for the deficiencies of DH theory by assuming association.
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Dates and versions

hal-04689062 , version 1 (05-09-2024)

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Jean-Pierre Simonin, Olivier Bernard. Comment on “Binding Debye–Hückel theory for associative electrolyte solutions” [J. Chem. Phys. 159, 154503 (2023)]. The Journal of Chemical Physics, 2024, 161 (5), ⟨10.1063/5.0189173⟩. ⟨hal-04689062⟩
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