Modeling of dilution enthalpies within implicit-solvent models for electrolytes - Sorbonne Université
Article Dans Une Revue Journal of Molecular Liquids Année : 2024

Modeling of dilution enthalpies within implicit-solvent models for electrolytes

Résumé

This work deals with the calculation of dilution enthalpies for strong aqueous electrolyte solutions when their thermodynamic properties are described within implicit-solvent models. The solution is modeled as a collection of charged hard spheres in a continuum solvent. A new general expression is obtained that accounts for the variation of the solution permittivity, of the size of the ions, and of the specific volume of the solution, with temperature and concentration. This expression is used to compute the enthalpies of LiCl aqueous solutions at temperatures in the range of 25°C to 100°C for concentrations up to 6 mol/kg. The mean spherical approximation (MSA) model with implicit continuum solvent is employed to describe the thermodynamic properties of these solutions.
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Dates et versions

hal-04530705 , version 1 (03-04-2024)

Identifiants

Citer

Jean-Pierre Simonin. Modeling of dilution enthalpies within implicit-solvent models for electrolytes. Journal of Molecular Liquids, 2024, 394, pp.123801. ⟨10.1016/j.molliq.2023.123801⟩. ⟨hal-04530705⟩
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