Models of electrolyte solutions from molecular descriptions: the example of NaCl solutions.
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.
Molina
John Jairo
JJ
UPMC-Université Paris 06, UMR 7195, PECSA, Paris, France. john.molina@etu.upmc.fr
Dufrêche
Jean-François
JF
Salanne
Mathieu
M
Bernard
Olivier
O
Jardat
Marie
M
Turq
Pierre
P
D000838:Anions; D001703:Biophysics / Q000379:methods*; D002627:Chemistry, Physical / Q000379:methods; D003198:Computer Simulation; D004573:Electrolytes / Q000737:chemistry; D015233:Models, Statistical; D010084:Oxidation-Reduction; D012212:Rheology; D012965:Sodium Chloride / Q000737:chemistry*; D012996:Solutions / Q000737:chemistry; D012997:Solvents; D013816:Thermodynamics
D000838:Anions; D004573:Electrolytes; D012996:Solutions; D012997:Solvents; D012965:Sodium Chloride