H2O-Na +, K+ || HPO42 -, PO43 -体系的热力学模拟

IF 2.1 3区 工程技术 Q3 CHEMISTRY, MULTIDISCIPLINARY
Artem A. Novikov*, Nikita Kovalenko and Irina A. Uspenskaya, 
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引用次数: 0

摘要

基于过量性质的Pitzer-Simonson-Clegg形式,标准状态性质的Helgeson-Kirkham-Flowers状态方程,以及纯水的IAPWS公式,建立了含磷酸氢钠和磷酸氢钾水溶液的综合热力学模型。该模型明确地解释了H2PO4 -、HPO42 -和PO43 -之间的酸碱平衡,并包括所有必要的离子-离子和离子中性相互作用,以准确描述在宽温度范围内的溶液性质。热力学参数评估使用严格选择的文献数据渗透系数,水活度,溶解度,稀释焓和热容。对相关固相的溶解度产物进行了参数化,包括Na2HPO4和K2HPO4的多种水合物。该模型高精度地再现了饱和溶液从结晶到沸点的实验相平衡和热力学性质。该模型为未来包含磷酸二氢物种奠定了基础,并能够在宽浓度和温度范围内一致地预测多组分磷酸盐溶液的行为。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Thermodynamic Modeling of the H2O–Na+, K+ || HPO42–, PO43– System

Thermodynamic Modeling of the H2O–Na+, K+ || HPO42–, PO43– System

A comprehensive thermodynamic model for aqueous solutions containing sodium and potassium monohydrogen phosphates has been developed based on the Pitzer–Simonson–Clegg formalism for excess properties, the Helgeson–Kirkham–Flowers equation of state for standard-state properties, and the IAPWS formulations for pure water. The model accounts explicitly for acid–base equilibria among H2PO4, HPO42–, and PO43– species and includes all necessary ion–ion and ion–neutral interactions to accurately describe solution properties over a wide temperature range. Thermodynamic parameters were evaluated using critically selected literature data on osmotic coefficients, water activity, solubility, enthalpies of dilution, and heat capacities. Solubility products of relevant solid phases, including multiple hydrates of Na2HPO4 and K2HPO4, were parametrized. The resulting model reproduces experimental phase equilibria and thermodynamic properties with high accuracy from the crystallization to the boiling point of saturated solutions. The model forms a foundation for the future inclusion of dihydrogen phosphate species and enables the consistent prediction of multicomponent phosphate solution behavior across wide concentration and temperature ranges.

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来源期刊
Journal of Chemical & Engineering Data
Journal of Chemical & Engineering Data 工程技术-工程:化工
CiteScore
5.20
自引率
19.20%
发文量
324
审稿时长
2.2 months
期刊介绍: The Journal of Chemical & Engineering Data is a monthly journal devoted to the publication of data obtained from both experiment and computation, which are viewed as complementary. It is the only American Chemical Society journal primarily concerned with articles containing data on the phase behavior and the physical, thermodynamic, and transport properties of well-defined materials, including complex mixtures of known compositions. While environmental and biological samples are of interest, their compositions must be known and reproducible. As a result, adsorption on natural product materials does not generally fit within the scope of Journal of Chemical & Engineering Data.
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