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Journal Articles Journal of Molecular Liquids Year : 2024

Modeling of dilution enthalpies within implicit-solvent models for electrolytes

Abstract

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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Saturday, June 15, 2024
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Saturday, June 15, 2024
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Dates and versions

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

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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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