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

被引:1
|
作者
Simonin, Jean-Pierre [1 ]
Bernard, Olivier [1 ]
机构
[1] Sorbonne Univ, Lab PHENIX, CNRS, Campus PM Curie,4 Pl Jussieu,Case 51, F-75005 Paris, France
来源
JOURNAL OF CHEMICAL PHYSICS | 2024年 / 161卷 / 05期
关键词
PRIMITIVE MODEL ELECTROLYTES; SIMULATIONS; IONS;
D O I
10.1063/5.0189173
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
It is argued that the Binding Debye-H & uuml;ckel (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-H & uuml;ckel (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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