Coupling Poisson-Nernst-Planck and density functional theory to calculate ion flux

Ion transport between two baths of fixed ionic concentrations and applied electrostatic (ES) potential is analysed, using at one-dimensional drift-diffusion (Poisson-Nernst-Planck, PNP) transport system designed to model biological ion channels. The ions are described as charged, hard spheres with excess chemical potentials computed from equilibrium density functional. theory (DFT). The method of Rosenfeld, (Rosenfeld Y 1993 J. Chem. Phys. 98 8126) is generalized to calculate the ES excess chemical potential in channels. A numerical algorithm for solving the set of integral-differential PNP/DFT equations is described and used-to calculate-flux,through a calcium-selective ion channel.