Poisson-Fermi formulation of nonlocal electrostatics in electrolyte solutions
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Abstract: We present a nonlocal electrostatic formulation of nonuniform ions and water molecules with interstitial voids that uses a Fermi-like distribution to account for steric and correlation effects in electrolyte solutions. The formulation is based on the volume exclusion of hard spheres leading to a steric potential and Maxwell's displacement field with Yukawa-type interactions resulting in a nonlocal electric potential. The classical Poisson-Boltzmann model fails to describe steric and correlation effects important in a variety of chemical and biological systems, especially in high field or large concentration conditions found in and near binding sites, ion channels, and electrodes. Steric effects and correlations are apparent when we compare nonlocal Poisson-Fermi results to Poisson-Boltzmann calculations in electric double layer and to experimental measurements on the selectivity of potassium channels for K+ over Na+. The present theory links atomic scale descriptions of the crystallized KcsA channel with macroscopic bulk conditions. Atomic structures and macroscopic conditions determine complex functions of great importance in biology, nanotechnology, and electrochemistry.
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Cited in
(14)- Comparative assessment of nonlocal continuum solvent models exhibiting overscreening
- The interaction energy of charged filaments in an electrolyte: results for all filament spacings
- Anomalous effects of ``guest charges immersed in electrolyte: exact 2D results
- Coulomb interaction in electrolyte solutions
- A local approximation of fundamental measure theory incorporated into three dimensional Poisson-Nernst-Planck equations to account for hard sphere repulsion among ions
- Diffused Solute-Solvent Interface with Poisson--Boltzmann Electrostatics: Free-Energy Variation and Sharp-Interface Limit
- scientific article; zbMATH DE number 5610743 (Why is no real title available?)
- Numerical methods for the Poisson-Fermi equation in electrolytes
- The effect of an electric field on the local stoichiometry of front waves in an ionic chemical system
- Generalized Debye-Hückel equation from Poisson-Bikerman theory
- Field Model for Complex Ionic Fluids: Analytical Properties and Numerical Investigation
- Flux ratios for effects of permanent charges on ionic flows with three ion species: case study. II
- Flux ratios for effects of permanent charges on ionic flows with three ion species: a universality. III
- Analysis of improved Nernst-Planck-Poisson models of compressible isothermal electrolytes
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