Simonin Jean-Pierre, Bernard Olivier
Laboratoire PHENIX, CNRS, Sorbonne Université (Campus P.M. Curie), 4 Place Jussieu, Case 51, F-75005 Paris, France.
J Chem Phys. 2024 Aug 7;161(5). doi: 10.1063/5.0189173.
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.
有人认为，纳塞里·博罗伊杰尼等人[《化学物理杂志》159, 154503 (2023)]提出的束缚德拜-休克尔（BiDH）模型可能不适用于描述原始模型电解质的蒙特卡罗模拟数据。第一个原因是，原始的德拜-休克尔（DH）理论在描述强盐浓溶液中偏离理想状态的情况时精度较低。因此，DH框架不是构建包含缔合的模型的良好基础。第二个原因是，在不假设缔合的情况下，平均球近似显然比BiDH能更好地预测原始电解质的蒙特卡罗（MC）数据。因此，BiDH模型似乎只是一种通过假设缔合来弥补DH理论缺陷的方法。
