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Register a new userSelf-energy-modified Poisson-Nernst-Planck equations: WKB approximation and finite-difference approaches
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We propose a modified Poisson-Nernst-Planck (PNP) model to investigate charge transport in electrolytes of inhomogeneous dielectric environment. The model includes the ionic polarization due to the dielectric inhomogeneity and the ion-ion correlation. This is achieved by the self energy of test ions through solving a generalized Debye-Huckel (DH) equation. We develop numerical methods for the system composed of the PNP and DH equations. Particularly, towards the numerical challenge of solving the high-dimensional DH equation, we developed an analytical WKB approximation and a numerical approach based on the selective inversion of sparse matrices. The model and numerical methods are validated by simulating the charge diffusion in electrolytes between two electrodes, for which effects of dielectrics and correlation are investigated by comparing the results with the prediction by the classical PNP theory. We find that, at the length scale of the interface separation comparable to the Bjerrum length, the results of the modified equations are significantly different from the classical PNP predictions mostly due to the dielectric effect. It is also shown that when the ion self energy is in weak or mediate strength, the WKB approximation presents a high accuracy, compared to precise finite-difference results.
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In this paper, we develop an adaptive finite element method for the nonlinear steady-state Poisson-Nernst-Planck equations, where the spatial adaptivity for geometrical singularities and boundary layer effects are mainly considered. As a key contribution, the steady-state Poisson-Nernst-Planck equations are studied systematically and rigorous analysis for a residual-based a posteriori error estimate of the nonlinear system is presented. With the help of Schauder fixed point theorem, we show the solution existence and uniqueness of the linearized system derived by taking $G-$derivatives of the nonlinear system, followed by the proof of the relationship between the error of solution and the a posteriori error estimator $eta$. Numerical experiments are given to validate the efficiency of the a posteriori error estimator and demonstrate the expected rate of convergence. In the further tests, adaptive mesh refinements for geometrical singularities and boundary layer effects are successfully observed.
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We present a novel class of high-order space-time finite element schemes for the Poisson-Nernst-Planck (PNP) equations. We prove that our schemes are mass conservative, positivity preserving, and unconditionally energy stable for any order of approximation. To the best of our knowledge, this is the first class of (arbitrarily) high-order accurate schemes for the PNP equations that simultaneously achieve all these three properties. This is accomplished via (1) using finite elements to directly approximate the so-called entropy variable instead of the density variable, and (2) using a discontinuous Galerkin (DG) discretization in time. The entropy variable formulation, which was originally developed by Metti et al. [17] under the name of a log-density formulation, guarantees both positivity of densities and a continuous-in-time energy stability result. The DG in time discretization further ensures an unconditional energy stability in the fully discrete level for any approximation order, where the lowest order case is exactly the backward Euler discretization and in this case we recover the method of Metti et al. [17].
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