MOLECULAR-DYNAMICS SIMULATIONS OF OIL SOLUBILIZATION IN SURFACTANT SOLUTIONS

Molecular dynamics simulations have been performed on a simple water/oil/surfactant model to mimic the solubilization of nonpolar molecules into aqueous surfactant solutions. Three mechanisms have been identified through which oil molecules are transferred from the oil phase to the micelles: (1) dissolution of oil molecules in the solvent phase before being captured by micelles; (2) exchange of oil molecules between the oil droplet and the micelles during a soft collision; (3) collective desorption of surfactants and oil molecules from the oil droplet surface.