MOLECULAR-DYNAMICS SIMULATIONS OF OIL SOLUBILIZATION IN SURFACTANT SOLUTIONS

Molecular dynamics simulations have been performed on a simple water/o il/surfactant model to mimic the solubilization of nonpolar molecules into aqueous surfactant solutions. Three mechanisms have been identifi ed through which oil molecules are transferred from the oil phase to t he micelles: (1) dissolution of oil molecules in the solvent phase bef ore being captured by micelles; (2) exchange of oil molecules between the oil droplet and the micelles during a soft collision; (3) collecti ve desorption of surfactants and oil molecules from the oil droplet su rface.