A Maxwell–Ampère Nernst–Planck Framework for Modeling Charge Dynamics

DOI10.1137/22M1477891zbMATH Open1514.35424arXiv2202.07366MaRDI QIDQ6038797FDOQ6038797

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Publication date: 3 May 2023

Published in: SIAM Journal on Applied Mathematics (Search for Journal in Brave)

Abstract: Understanding the properties of charge dynamics is crucial to many practical applications, such as electrochemical energy devices and transmembrane ion channels. This work proposes a Maxwell-Amp`{e}re Nernst-Planck (MANP) framework for the description of charge dynamics. The MANP model with a curl-free condition on the electric displacement is shown to be energy dissipative with respect to a convex free-energy functional, and demonstrated to be equivalent to the Poisson-Nernst-Planck model. By the energy dissipation law, the steady state of the MANP model reproduces the charge conserving Poisson--Boltzmann (PB) theory, providing an alternative energy stable approach to study the PB theory. In order to achieve the curl-free condition, a companion local curl-free relaxation algorithm, which is shown to naturally preserve the discrete Gauss's law and converge robustly with linear computational complexity, is developed for the MANP model. One of the main advantages of our development is that it can efficiently deal with space-dependent permittivity instead of solving the variable-coefficient Poisson's equation. Many-body effects such as ionic steric effects and Coulomb correlations can be incorporated within the MANP framework to derive modified MANP models for problems in which the mean-field approximation fails. Numerical results on the charge dynamics with such beyond mean-field effects in inhomogeneous dielectric environments are presented to demonstrate the performance of the MANP models in the description of charge dynamics, illustrating that the proposed MANP model provides a general framework for modeling charge dynamics.

Full work available at URL: https://arxiv.org/abs/2202.07366

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zbMATH Keywords

linear complexityenergy dissipationbeyond mean fieldlocal curl-free relaxationMaxwell-Ampère Nernst-Planck equations

Mathematics Subject Classification ID

Nonlinear parabolic equations (35K55) PDEs in connection with optics and electromagnetic theory (35Q60) Motion of charged particles (78A35) Dynamic continuum models (systems of particles, etc.) in time-dependent statistical mechanics (82C21) Electrochemistry (78A57)

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Cited In (8)

• Local structure-preserving relaxation method for equilibrium of charged systems on unstructured meshes
• Generalized Shockley-Ramo theorem in electrolytes
• Structure-preserving numerical method for Maxwell-Ampère Nernst-Planck model
• A structure-preserving implicit exponential time differencing scheme for Maxwell-Ampère Nernst-Planck model
• Energy variational approach to study charge inversion (layering) near charged walls
• An energy-conserving Fourier particle-in-cell method with asymptotic-preserving preconditioner for Vlasov-Ampère system with exact curl-free constraint
• An improved 2D-3D model for charge transport based on the maximum entropy principle
• A conservative hybrid deep learning method for Maxwell-Ampère-Nernst-Planck equations

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