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 -