Molecular Dynamics Simulation of Ionic Aqueous Micelles: Electrostatics at the Water-Hydrocarbon Interface

A molecular dynamics study of a columnar aqueous sodium octanoate micelle in the high-concentration hexagonal phase is discussed. The simulation is based on a microscopic interaction model which includes the electronic surfactant polarization. First, the approximations underlying this model are outlined. Then the results are discussed with emphasis on analyzing the electrostatics of the ionic charge density and polarization at the water-hydrocarbon interface.