Nonlocal Poisson-Fermi model for ionic solvent.

  title={Nonlocal Poisson-Fermi model for ionic solvent.},
  author={Dexuan Xie and Jinn-Liang Liu and Bob Eisenberg},
  journal={Physical review. E},
  volume={94 1-1},
We propose a nonlocal Poisson-Fermi model for ionic solvent that includes ion size effects and polarization correlations among water molecules in the calculation of electrostatic potential. It includes the previous Poisson-Fermi models as special cases, and its solution is the convolution of a solution of the corresponding nonlocal Poisson dielectric model with a Yukawa-like kernel function. The Fermi distribution is shown to be a set of optimal ionic concentration functions in the sense of… 

Figures from this paper

Poisson-Fermi Formulation of Nonlocal Electrostatics in Electrolyte Solutions

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

Nonlocal Poisson-Fermi double-layer models: Effects of nonuniform ion sizes on double-layer structure.

Numerical results show that nuNPF can significantly improve the quality of the ionic concentrations and electric fields generated from uNPF, implying that the effect of nonuniform ion sizes is a key consideration in modeling the double-layer structure.

On the equilibrium of the Poisson-Nernst-Planck-Bikermann model equipping with the steric and correlation effects

The Poisson-Nernst-Planck-Bikermann (PNPB) model, in which the ions and water molecules are treated as different species with non-uniform sizes and valences with interstitial voids, can describe the

Field model for complex ionic fluids: analytical properties and numerical investigation

In this paper, we consider the field model for complex ionic fluids with an energy variational structure, and analyze the well-posedness to this model with regularized kernels. Furthermore, we deduce

Molecular Mean-Field Theory of Ionic Solutions: A Poisson-Nernst-Planck-Bikerman Model

An in-depth review of the literature about the most novel properties of the theory, namely Fermi distributions of water and ions as classical particles with excluded volumes and dynamic correlations that depend on salt concentration, composition, temperature, pressure, far-field boundary conditions etc.

Relative dielectric constants and selectivity ratios in open ionic channels

It is shown that some properties of open channels are quite insensitive to variation in the relative dielectric coefficient, thereby explaining such effects seen unexpectedly in simulations.

Experimental charge density from electron microscopic maps

  • Jimin Wang
  • Physics
    Protein science : a publication of the Protein Society
  • 2017
The CDs of the atoms in macromolecules are responsible for their electrostatic potential (ESP) distributions, which can now be visualized using cryo‐electron microscopy at high resolution.

Dynamics of Current, Charge and Mass

Abstract Electricity plays a special role in our lives and life. The dynamics of electrons allow light to flow through a vacuum. The equations of electron dynamics are nearly exact and apply from



Generalized Poisson-Fermi formalism for investigating size correlation effects with multiple ions.

  • G. Tresset
  • Physics
    Physical review. E, Statistical, nonlinear, and soft matter physics
  • 2008
A generalized Poisson-Fermi formalism is established to compute the electrostatic potential next to charged surfaces in the presence of multiple ion species with different sizes, anticipated to be useful for interpreting electrophoretic mobility measurements and for computing the electro static potential over the surface of biomolecules in ionic solutions.

Numerical methods for the Poisson-Fermi equation in electrolytes

Nonlocal continuum solvation model with exponential susceptibility kernels

An algorithm is developed for performing calculations for the nonlocal electrostatic solvation theory of an ion in a cavity, accounting for electrostatic boundary conditions. The latter implies an

Efficient Algorithms for a Nonlocal Dielectric Model for Protein in Ionic Solvent

It is shown that the solution of the nonlocal dielectric model for protein in ionic solvent is unique, and can be found from solving two well-defined partial differential systems and one Poisson-like boundary value problem.

Nonlocal and nonlinear electrostatics of a dipolar Coulomb fluid

A nonlocal Poisson-Boltzmann equation (NLPB) is formulated and both linear and nonlinear dielectric response in this model for the case of a single plane geometry is studied to shed light on the relevance of nonlocal versus nonlinear effects in continuum models of material electrostatics.

Novel formulation of nonlocal electrostatics.

This work proposes a novel formulation allowing for numerical solutions for the nontrivial molecular geometries arising in the applications mentioned before, based on the introduction of a secondary field psi, which acts as the potential for the rotation free part of the dielectric displacement field D.

Correlated ions in a calcium channel model: a Poisson-Fermi theory.

A continuum model of biological calcium channels designed to deal with crowded systems in which ionic species and side chains nearly fill space is derived, derived from classical hard-sphere lattice models of configurational entropy of finite size ions and solvent molecules.

Poisson-Nernst-Planck-Fermi theory for modeling biological ion channels.

The PNPF model provides a quantitative mean-field description of the charge/space competition mechanism of particles within the highly charged and crowded channel pore, and numerical results concerning water density, dielectric permittivity, void volume, and steric energy provide useful details to study a variety of physical mechanisms.

A Modified Nonlocal Continuum Electrostatic Model for Protein in Water and Its Analytical Solutions for Ionic Born Models

A nonlocal continuum electrostatic model, defined as integro-differential equations, can significantly improve the classic Poisson dielectric model, but is too costly to be applied to large protein