Résumé
Herein, a multiscale approach for the investigation of W/O solubilisation of badly soluble compounds present in an excess phase by reverse micellar aggregates is described. The properties and the behavior of aqueous electrolyte solutions, liquid-vapor and liquid-liquid interfaces are investigated by molecular dynamics and thermodynamic modeling to develop a reliable model for predicting the outcome liquid-liquid extraction. The first part of this project contains studies with molecular dynamics about the osmotic and activity coefficients of aqueous electrolyte solutions in equilibrium with a gaseous water phase of a certain vapor pressure.