### Abstract

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 language | English (US) |
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Pages (from-to) | 12129-12145 |

Number of pages | 17 |

Journal | Journal of Physics Condensed Matter |

Volume | 14 |

Issue number | 46 |

DOIs | |

State | Published - Nov 25 2002 |

### ASJC Scopus subject areas

- Materials Science(all)
- Condensed Matter Physics

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## Cite this

*Journal of Physics Condensed Matter*,

*14*(46), 12129-12145. https://doi.org/10.1088/0953-8984/14/46/317