Primitive models of ions in solution from molecular descriptions: A perturbation approach - Université de Montpellier Accéder directement au contenu
Article Dans Une Revue Journal of Chemical Physics Année : 2011

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

Résumé

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.
Fichier non déposé

Dates et versions

hal-02002570 , version 1 (31-01-2019)

Identifiants

Citer

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, 2011, 135 (23), pp.234509. ⟨10.1063/1.3668098⟩. ⟨hal-02002570⟩
69 Consultations
0 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More