Abtin Raeispour Shirazi , Fufang Yang , Tri Dat Ngo , Olivier Bernard , Jean-Pierre Simonin , Jean-Charles de Hemptinne
{"title":"Improved ion-pairing equation of state and its use for various property calculations","authors":"Abtin Raeispour Shirazi , Fufang Yang , Tri Dat Ngo , Olivier Bernard , Jean-Pierre Simonin , Jean-Charles de Hemptinne","doi":"10.1016/j.fluid.2025.114396","DOIUrl":null,"url":null,"abstract":"<div><div>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.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"595 ","pages":"Article 114396"},"PeriodicalIF":2.8000,"publicationDate":"2025-02-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Fluid Phase Equilibria","FirstCategoryId":"5","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0378381225000664","RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
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.
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.
京公网安备 11010802042870号
京ICP备2023020795号-1
分享
求助内容：
应助结果提醒方式：
扫码关注我们
