An Assessment of Reproduction of ΔrHo, ΔrCpo, ΔrVo for Water Ionization with Existing Formulations for the Ionization Constant of Water

IF 4.4 2区工程技术 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physical and Chemical Reference Data Pub Date : 2024-01-12 DOI:10.1063/5.0180321

A. Plyasunov, Ilya A. Bugaev

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引用次数: 0

Abstract

Two correlations for the ionization constant of water, log10 Kw, over extended temperature and pressure/density ranges have been proposed in the literature: the Marshall–Franck and Bandura–Lvov formulations. The question remains how well these correlations reproduce the experimental values of ΔrHo, ΔrCpo, and ΔrVo, i.e., the standard changes of the enthalpy, heat capacity, and volume of reaction of water ionization. The answer to this question is the main goal of this communication. First, the analytical expressions for calculating ΔrHo, ΔrCpo, and ΔrVo were derived for the Marshall–Franck and Bandura–Lvov models. Then the calculated values of ΔrHo, ΔrCpo, and ΔrVo were compared with the experimental results from the literature. Although the performance of both correlating models can be termed satisfactory, they do not reproduce existing ΔrHo, ΔrCpo, and ΔrVo data within their expected uncertainties, contrary to the situation with log10 Kw. On the other hand, it appears that the potential for the quantitative reproduction of ΔrHo, ΔrCpo, and ΔrVo exists. It is suggested that the ΔrHo, ΔrCpo, and ΔrVo data should be included in the dataset for the global fit of data when developing formulations for log10 Kw.

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利用现有的水电离常数公式评估水电离 ΔrHo、ΔrCpo、ΔrVo 的再现性

文献中提出了在更大温度和压力/密度范围内水的电离常数 log10 Kw 的两种相关关系：马歇尔-弗朗克公式和班杜拉-勒沃夫公式。问题是，这些相关公式能在多大程度上再现 ΔrHo、ΔrCpo 和 ΔrVo（即水电离焓、热容和反应体积的标准变化）的实验值。回答这个问题是本文的主要目的。首先，针对马歇尔-弗朗克模型和班杜拉-利沃夫模型，推导出计算ΔrHo、ΔrCpo 和 ΔrVo的解析表达式。然后将计算得出的 ΔrHo、ΔrCpo 和 ΔrVo 值与文献中的实验结果进行比较。尽管这两个相关模型的性能可以说是令人满意的，但它们并没有在预期的不确定性范围内再现现有的 ΔrHo、ΔrCpo 和 ΔrVo 数据，这与 log10 Kw 的情况相反。另一方面，定量再现 ΔrHo、ΔrCpo 和 ΔrVo 的潜力似乎是存在的。建议在制定 log10 Kw 公式时，将 ΔrHo、ΔrCpo 和 ΔrVo 数据纳入数据集，以便对数据进行全局拟合。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Physical and Chemical Reference Data 化学-化学综合

CiteScore

6.90

自引率

11.60%

发文量

审稿时长

>12 weeks

期刊介绍： The Journal of Physical and Chemical Reference Data (JPCRD) is published by AIP Publishing for the U.S. Department of Commerce National Institute of Standards and Technology (NIST). The journal provides critically evaluated physical and chemical property data, fully documented as to the original sources and the criteria used for evaluation, preferably with uncertainty analysis. Critical reviews may also be included if they document a reference database, review the data situation in a field, review reference-quality measurement techniques, or review data evaluation methods.

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