Development of a thermodynamic model of aqueous solution suited for foods and biological media. Part A: Prediction of activity coefficients in aqueous mixtures containing electrolytes. (2nd December 2014)

• Record Type: Journal Article
• Authors: Toure, Oumar; Audonnet, Fabrice; Lebert, André; Dussap, Claude‐Gilles
• Is Part Of: Canadian journal of chemical engineering. Volume 93:Number 2(2015)
• Page Start: 443
• Page End: 450
• Publication Date: 2014-12-02
• Subjects: Chemical engineering -- Periodicals; Technology -- Periodicals; 660.05
• DOI: 10.1002/cjce.22075
• Languages: English
• ISSNs: 0008-4034

Abstract

<abstract abstract-type="main" xml:lang="en"> <title>Abstract</title> <sec id="cjce22075-sec-0001" sec-type="section"> <p>In food and biological processes, aqueous complexes cover a wide diversity of species and the presence of several phases. The modelling of such processes must take into account these specificities, which require a generalization of the existing thermodynamic models of aqueous solutions. The chemical potential (the molar Gibbs free energy) of a given compound is an important variable to characterize the physical‐chemical properties at equilibrium. Its value depends on two parameters: the Gibbs free energy of formation and the activity coefficient. Both are linked to a chosen reference state. Then, the main thermodynamic modelling task consists in the prediction and/or the collection of formation properties data and in the development of a predictive model of activity coefficients.</p> <p>This work introduces a new prediction tool of activity coefficients of electrolytes in {water‐salt} systems. This tool is based on an extension of the COSMO‐RS method towards the representation of the thermodynamic equilibrium properties of charged species. For this purpose, the long‐range interactions between ions are taken in account by a Pitzer‐Debye‐Hückel term. The resulting model called "COSMO‐RS‐PDHS" is then fully predictive.</p> </sec> </abstract>