改进的离子对状态方程及其在各种性质计算中的应用

IF 2.7 3区工程技术 Q3 CHEMISTRY, PHYSICAL

Fluid Phase Equilibria Pub Date : 2025-02-23 DOI:10.1016/j.fluid.2025.114396

Abtin Raeispour Shirazi , Fufang Yang , Tri Dat Ngo , Olivier Bernard , Jean-Pierre Simonin , Jean-Charles de Hemptinne

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引用次数: 0

摘要

这项工作利用先进的电解质极性微扰链SAFT理论（ePPC-SAFT）框架，结合结合MSA方法来模拟水溶液和混合溶剂环境中离子、溶剂和离子对之间的相互作用。该模型允许更高的灵活性来量化离子配对，从而提高预测关键性质的准确性，如平均离子活度系数，溶解度和密度。这些发现强调了在水溶剂和混合溶剂系统的热力学模型中考虑离子配对和溶剂化（这里通过缔合表示）的重要性。该模型使评价各种分子相互作用对离子活度系数和吉布斯转移能的影响成为可能。

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Improved ion-pairing equation of state and its use for various property calculations

This work utilizes an advanced electrolyte polar perturbed chain SAFT theory (ePPC-SAFT) framework combined with the Binding MSA approach to simulate interactions between ions, solvents, and ion pairs in aqueous and mixed-solvent environments. The model allows a higher flexibility to quantify ion pairing and thus improve the accuracy in predicting key properties, such as mean ionic activity coefficients, solubility, and density. The findings underscore the importance of considering both ion pairing and solvation (here represented through association) in thermodynamic models for both aqueous and mixed solvent systems. The model makes it possible to evaluate the impact of the various molecular interactions for ionic activity coefficients and Gibbs energies of transfer.

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来源期刊

Fluid Phase Equilibria 工程技术-工程：化工

CiteScore

5.30

自引率

15.40%

发文量

223

审稿时长

53 days

期刊介绍： Fluid Phase Equilibria publishes high-quality papers dealing with experimental, theoretical, and applied research related to equilibrium and transport properties of fluids, solids, and interfaces. Subjects of interest include physical/phase and chemical equilibria; equilibrium and nonequilibrium thermophysical properties; fundamental thermodynamic relations; and stability. The systems central to the journal include pure substances and mixtures of organic and inorganic materials, including polymers, biochemicals, and surfactants with sufficient characterization of composition and purity for the results to be reproduced. Alloys are of interest only when thermodynamic studies are included, purely material studies will not be considered. In all cases, authors are expected to provide physical or chemical interpretations of the results. Experimental research can include measurements under all conditions of temperature, pressure, and composition, including critical and supercritical. Measurements are to be associated with systems and conditions of fundamental or applied interest, and may not be only a collection of routine data, such as physical property or solubility measurements at limited pressures and temperatures close to ambient, or surfactant studies focussed strictly on micellisation or micelle structure. Papers reporting common data must be accompanied by new physical insights and/or contemporary or new theory or techniques.