Modified Poisson-Nernst-Planck model with Coulomb and hard-sphere correlations
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Publication:5007136
DOI10.1137/19M1310098zbMATH Open1484.82030arXiv2002.07489OpenAlexW3188821209MaRDI QIDQ5007136FDOQ5007136
Authors:
Publication date: 26 August 2021
Published in: SIAM Journal on Applied Mathematics (Search for Journal in Brave)
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.
Full work available at URL: https://arxiv.org/abs/2002.07489
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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)
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Cited In (12)
- Local structure-preserving relaxation method for equilibrium of charged systems on unstructured meshes
- Asymptotic analysis on dielectric boundary effects of modified Poisson-Nernst-Planck equations
- Modification of critical state models by Mohr-Coulomb criterion
- A local approximation of fundamental measure theory incorporated into three dimensional Poisson-Nernst-Planck equations to account for hard sphere repulsion among ions
- A mathematical model for the hard sphere repulsion in ionic solutions
- Linear-scaling selected inversion based on hierarchical interpolative factorization for self Green's function for modified Poisson-Boltzmann equation in two dimensions
- Modified Poisson-Nernst-Planck model with accurate Coulomb correlation in variable media
- Structure-preserving numerical method for Maxwell-Ampère Nernst-Planck model
- Ion transport in dipolar medium. I: A local dielectric Poisson-Nernst-Planck/Poisson-Boltzmann model
- A structure-preserving implicit exponential time differencing scheme for Maxwell-Ampère Nernst-Planck model
- A Maxwell–Ampère Nernst–Planck Framework for Modeling Charge Dynamics
- A brief review of continuous models for ionic solutions: the Poisson-Boltzmann and related theories
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