MOLECULAR-DYNAMICS SIMULATIONS OF MODEL OIL WATER/SURFACTANT SYSTEMS/

Molecular dynamics simulations have been performed on amphiphilic mole cules, oil and water to investigate surfactant behavior in water-like and oil-like solvents. Using a simple model for water, oil and surfact ant molecules on a powerful parallel computer, we were able to simulat e the adsorption of surfactants at the water/oil interface and the sel f-assembly of surfactant molecules into micelles. Simulations on vario us classes of surfactant molecules with different headgroup sizes and interactions show a strong dependence of the dynamics and morphology o f surfactant aggregates on the surfactant structure. In the presence o f an oil droplet, micelles induce the transfer of oil molecules from t he oil droplet to the micelles by means of three mechanisms.