Monte Carlo simulation of model amphiphile-oil–water systems

Abstract

A square-lattice model of amphiphile-oil–water systems is developed in which oil and water molecules occupy single sites and amphiphiles occupy chains of sites. Energies and free energies estimated by Monte Carlo sampling of configuration space show that when the head, or water-loving portion, of the amphiphile has no tendency to hydrate or surround itself with water, as opposed to surrounding itself with other heads, the capability of even long amphiphiles to solubilize repellant oil and water into a single phase is weak. Although the Monte Carlo free energies deviate markedly from those given by quasichemical theory, the deviation of the phase behavior is modest. Computer drawings of typical equilibrium configurations show highly irregular interfaces, apparently caused by capillary waves which are pronounced in two dimensions.