{"title":"Step-wise ion hydration modeling of aqueous solutions of 1:1 acid neutral electrolytes at different temperatures","authors":"Mouad Arrad , Anthony S. Wexler","doi":"10.1016/j.fluid.2024.114150","DOIUrl":null,"url":null,"abstract":"<div><p>In a previous work, we showed that the current stepwise ion hydration framework was promising for modeling electrolyte activities at 298.15 K. Briefly, the model assumes that <span>(1)</span> ions are hydrated in solution and this hydration is governed by an equilibrium between the bound and free water, <span>(2)</span> the mean spherical approximation (MSA) models the long range electrostatic interactions in the solution sufficiently well, and (3) this solution behaves ideally. In this work, we continue developing this model by exploring its temperature dependence. MSA has no temperature-dependent adjustable parameters. The hydration equilibrium constants are temperature dependent due to non-zero enthalpy and specific heat of the hydration equilibrium. Their values were adjusted. The calculated osmotic coefficients from the model are in good agreement with measured values.</p></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"585 ","pages":"Article 114150"},"PeriodicalIF":2.8000,"publicationDate":"2024-05-29","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/S0378381224001274","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}
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Abstract
In a previous work, we showed that the current stepwise ion hydration framework was promising for modeling electrolyte activities at 298.15 K. Briefly, the model assumes that (1) ions are hydrated in solution and this hydration is governed by an equilibrium between the bound and free water, (2) the mean spherical approximation (MSA) models the long range electrostatic interactions in the solution sufficiently well, and (3) this solution behaves ideally. In this work, we continue developing this model by exploring its temperature dependence. MSA has no temperature-dependent adjustable parameters. The hydration equilibrium constants are temperature dependent due to non-zero enthalpy and specific heat of the hydration equilibrium. Their values were adjusted. The calculated osmotic coefficients from the model are in good agreement with measured values.
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.
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