Modified Poisson-Nernst-Planck model with Coulomb and hard-sphere correlations
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Publication:5007136
PDEs in connection with optics and electromagnetic theory (35Q60) PDEs in connection with statistical mechanics (35Q82) Semiclassical techniques, including WKB and Maslov methods applied to problems in quantum theory (81Q20) Dynamic continuum models (systems of particles, etc.) in time-dependent statistical mechanics (82C21) Statistical mechanics of liquids (82D15) Electrochemistry (78A57)
Abstract: We develop a modified Poisson-Nernst-Planck model which includes both the long-range Coulomb and short-range hard-sphere correlations in its free energy functional such that the model can accurately describe the ion transport in complex environment and under a nanoscale confinement. The Coulomb correlation including the dielectric polarization is treated by solving a generalized Debye-H"uckel equation which is a Green's function equation with the correlation energy of a test ion described by the self Green's function. The hard-sphere correlation is modeled through the modified fundamental measure theory. The resulting model is available for problems beyond the mean-field theory such as problems with variable dielectric media, multivalent ions, and strong surface charge density. We solve the generalized Debye-H"uckel equation by the Wentzel-Kramers-Brillouin approximation, and study the electrolytes between two parallel dielectric surfaces. In comparison to other modified models, the new model is shown more accurate in agreement with particle-based simulations and capturing the physical properties of ionic structures near interfaces.
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Cited in
(12)- Ion transport in dipolar medium. I: A local dielectric Poisson-Nernst-Planck/Poisson-Boltzmann model
- A mathematical model for the hard sphere repulsion in ionic solutions
- Asymptotic analysis on dielectric boundary effects of modified Poisson-Nernst-Planck equations
- A local approximation of fundamental measure theory incorporated into three dimensional Poisson-Nernst-Planck equations to account for hard sphere repulsion among ions
- Structure-preserving numerical method for Maxwell-Ampère Nernst-Planck model
- Linear-scaling selected inversion based on hierarchical interpolative factorization for self Green's function for modified Poisson-Boltzmann equation in two dimensions
- Modification of critical state models by Mohr-Coulomb criterion
- Local structure-preserving relaxation method for equilibrium of charged systems on unstructured meshes
- A structure-preserving implicit exponential time differencing scheme for Maxwell-Ampère Nernst-Planck model
- A brief review of continuous models for ionic solutions: the Poisson-Boltzmann and related theories
- A Maxwell–Ampère Nernst–Planck Framework for Modeling Charge Dynamics
- Modified Poisson-Nernst-Planck model with accurate Coulomb correlation in variable media
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