TY - JOUR

T1 - Coupling poisson-nernst-planck and density functional theory to calculate ion flux

AU - Gillespie, Dirk

AU - Nonner, Wolfgang

AU - Eisenberg, Robert S.

PY - 2002/11/25

Y1 - 2002/11/25

N2 - Ion transport between two baths of fixed ionic concentrations and applied electrostatic (ES) potential is analysed using a 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.

AB - Ion transport between two baths of fixed ionic concentrations and applied electrostatic (ES) potential is analysed using a 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.

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U2 - 10.1088/0953-8984/14/46/317

DO - 10.1088/0953-8984/14/46/317

M3 - Article

AN - SCOPUS:0037175732

VL - 14

SP - 12129

EP - 12145

JO - Journal of Physics Condensed Matter

JF - Journal of Physics Condensed Matter

SN - 0953-8984

IS - 46

ER -