Simulation and density functional study of a simple membrane separating two restricted primitive model electrolytes

摘要

A simple membrane, supporting charge densities #sigma#_1 and #sigma#_2 = -#sigma#_1 on its inner and outer surfaces, is considered. In addition to the electrostatic potential, the membrane interacts with the surrounding fluid by a short range van der Waals-like potential. The fluid beyond the outer surface is a three-component restricted primitive electrolyte consisting of two cations and one anion. The membrane is impermeable to one of the cations so that the fluid in the membrane and beyond the inner surface is a two-component restricted primitive electrolyte. We use Monte Carlo simulations and density functional theory to study the density profiles of the electrolyte and the charge-electrostatic potential relationship for the membrane surfaces. Even though #sigma#_2=-#sigma#_1, the potentials on the membrane surfaces are not equal and opposite. We also study a membrane consisting of a single charged plane. For both models, the density functional results are in good agreement with the simulations.