Molecular dynamics simulations of model oil/water/surfactant systems

Abstract

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