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Models of electrolyte solutions from molecular descriptions: The example of NaCl solutions

Abstract : We present a method to derive implicit solvent models of electrolyte solutions from all-atom descriptions; providing analytical expressions of the thermodynamic and structural properties of the ions consistent with the underlying explicit solvent representation. Effective potentials between ions in solution are calculated to perform perturbation theory calculations, in order to derive the best possible description in terms of charged hard spheres. Applying this method to NaCl solutions yields excellent agreement with the all-atom model, provided ion association is taken into account.
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https://hal.umontpellier.fr/hal-02002625
Contributeur : Magali Duvail <>
Soumis le : jeudi 31 janvier 2019 - 18:15:09
Dernière modification le : samedi 6 mars 2021 - 03:12:04

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John Jairo Molina, Jean-François Dufrêche, Mathieu Salanne, Olivier Bernard, Marie Jardat, et al.. Models of electrolyte solutions from molecular descriptions: The example of NaCl solutions. Physical Review E : Statistical, Nonlinear, and Soft Matter Physics, American Physical Society, 2009, 80 (6), pp.065103. ⟨10.1103/PhysRevE.80.065103⟩. ⟨hal-02002625⟩

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