Ions in solution play a fundamental role in many physical, chemical, and biological processes. A multi-scale coarse graining procedure has been developped to derive such models from atomistic descriptions.
Effective (McMillan-Mayer) ion-ion potentials are derived from molecular dynamics simulations, allowing for defining an implicit solvent model of electrolytes. Then, perturbation calculations are performed to define the best possible representation for these systems, in terms of charged hard-sphere models.
Our final model is analytical and contains no free “fitting” parameters. It shows good agreement with the exact results obtained from Monte-Carlo simulations for the thermodynamic and structural properties.
Development of a similar model for the electrolyte viscosity, from information derived from atomistic descriptions, is also introduced.
