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Méthode de contribution de groupes pour la représentation des propriétés d'équilibre dans les solutions aqueuses. Prise en compte de l'hydratation variable des espèces

Abstract : A physicochemical predictive model was developed to represent the equilibrium properties in single and mixed aqueous solutions. The physical part of the model uses the group contribution model UNIFAC modified by Larsen et al (1987), associated with an electrostatic term derived from the Pitzer model Debye-Hückel (Achard, 1992). The chemical, which constitutes the originality of this work takes into account chemical interactions between molecules in a moisture balance leading to the formation in one step of a new species n-hydrate in the mixture. n, the number of hydration and K the equilibrium constant of hydration of the hydrated species, two independent parameters are the chemical part of this. Representation of thermodynamic properties of aqueous electrolyte solutions and nonelectrolyte led, initially, to identify the two parameters n and K as well as the interaction parameters between ions and water. The values ​​of interaction parameters and the functional groups of species origin of non-electrolytes were not changed. In addition there has been no introduction of new functional groups. In a second step, the developed model was used to predict other equilibrium properties such as pH, water activity, the melting and boiling points and solubility of solutes in mixtures aqueous binary or ternary mixed species containing neutral (sugars, polyols) and / or electrolytic (salts, acids, bases)
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Submitted on : Friday, July 13, 2012 - 4:00:19 PM
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  • HAL Id : tel-00717780, version 1

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Lamia Ben Gaïda. Méthode de contribution de groupes pour la représentation des propriétés d'équilibre dans les solutions aqueuses. Prise en compte de l'hydratation variable des espèces. Matériaux. Université Blaise Pascal - Clermont-Ferrand II; Université d'Auvergne - Clermont-Ferrand I, 2007. Français. ⟨NNT : 2007CLF21734⟩. ⟨tel-00717780⟩

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