Simulation and density functional study of a simple membrane. II. Solvent effects using the solvent primitive model

The simple membrane, supporting charge densities sigma(1) and sigma(2)=-sig ma(1) on its inner and outer surfaces that we studied previously is extende d to include solvent molecules, modeled as hard spheres. In addition to the electrostatic potential, the membrane can interact with the surrounding el ectrolyte by a short-range van der Waals-type potential that can be attract ive or repulsive. The fluid beyond the outer surface is four component elec trolyte consisting of the hard sphere solvent, two species of cations, and one species of anions. The membrane is impermeable to one of the cation spe cies so that the fluid in the membrane and beyond the inner surface is a th ree component electrolyte. Monte Carlo simulations and density functional t heory are used to study the density profiles of the electrolyte and the cha rge-electrostatic potential relationship for the membrane surfaces. The pre sence of the solvent molecules leads to oscillatory profiles. The potential versus charge relationship is strongly influenced by the solvent density. The density functional results are in good agreement with the simulations. (C) 2000 American Institute of Physics. [S0021-9606(00)50626-6].