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Article dans une revue

Primitive models of ions in solution from molecular descriptions: A perturbation approach

Abstract : The development of simple, primitive model descriptions for electrolyte solutions is usually carried out by fitting the system parameters to reproduce some experimental data. We propose an alternative method, that allows one to derive implicit solvent models of electrolyte solutions from all-atom descriptions. We obtain analytic expressions for the thermodynamic and structural properties of the ions, which are in good agreement with the underlying explicit solvent representation, provided that ion association is taken into account. Effective ion-ion potentials are derived from molecular dynamics simulations and are used within a first-order perturbation theory to derive the best possible description in terms of charged hard-spheres. We show that our model provides a valid description for a series of 1–1 electrolytes.
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https://hal.umontpellier.fr/hal-02002570
Contributeur : Magali Duvail <>
Soumis le : jeudi 31 janvier 2019 - 17:34:54
Dernière modification le : samedi 6 mars 2021 - 03:12:02

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John Molina, Jean-François Dufrêche, Mathieu Salanne, Olivier Bernard, Pierre Turq. Primitive models of ions in solution from molecular descriptions: A perturbation approach. Journal of Chemical Physics, American Institute of Physics, 2011, 135 (23), pp.234509. ⟨10.1063/1.3668098⟩. ⟨hal-02002570⟩

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