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

Dirk Gillespie, Wolfgang Nonner, Robert S. Eisenberg

Research output: Contribution to journalArticlepeer-review

263 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)12129-12145
Number of pages17
JournalJournal of Physics Condensed Matter
Issue number46
StatePublished - Nov 25 2002

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics


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