Structure-preserving and efficient numerical methods for ion transport

• Published in: Journal of computational physics Vol. 418; p. 109597
• Main Authors: Ding, Jie, Wang, Zhongming, Zhou, Shenggao
• Format: Journal Article
• Language: English
• Published: Cambridge Elsevier Inc 01.10.2020; Elsevier Science Ltd
• Subjects: Biological activity; Computational efficiency; Computational physics; Computing time; Conservation; Discretization; Efficiency; Energy conservation; Energy dissipation; Finite difference method; Harmonic-mean approximation; Ion transport; Iterative methods; Linear systems; Mathematical analysis; Matrix methods; Newton methods; Newton's method; Nonlinear systems; Numerical analysis; Numerical methods; Positivity; Upper bounds; Ion transport; Newton's method; Energy dissipation; Harmonic-mean approximation; Conservation; Positivity
• ISSN: 0021-9991; 1090-2716
• DOI: 10.1016/j.jcp.2020.109597

•Structure-preserving finite difference schemes are proposed for PNP equations.•A novel Newton's method is developed for the nonlinear system after discretization.•Numerical analysis rigorously proves desired physical properties.•The solvability/stability of a linearized problem in the Newton's method are established. Ion transport, often described by the Poisson–Nernst–Planck (PNP) equations, is ubiquitous in electrochemical devices and many biological processes of significance. In this work, we develop conservative, positivity-preserving, energy dissipating, and implicit finite difference schemes for solving the multi-dimensional PNP equations. A central-differencing discretization based on harmonic-mean approximations is employed for the Nernst–Planck (NP) equations. The backward Euler discretization in time is employed to derive a fully implicit nonlinear system, which is efficiently solved by a newly proposed Newton's method. The improved computational efficiency of the Newton's method originates from the usage of the electrostatic potential as the iteration variable, rather than the unknowns of the nonlinear system that involves both the potential and concentration of multiple ionic species. Numerical analysis proves that the numerical schemes respect three desired analytical properties (conservation, positivity preserving, and energy dissipation) fully discretely. Based on advantages brought by the harmonic-mean approximations, we are able to establish estimate on the upper bound of condition numbers of coefficient matrices in linear systems that are solved iteratively. The solvability and stability of the linearized problem in the Newton's method are rigorously established as well. Numerical tests are performed to confirm the anticipated numerical accuracy, computational efficiency, and structure-preserving properties of the developed schemes. Adaptive time stepping is implemented for further efficiency improvement. Finally, the proposed numerical approaches are applied to characterize ion transport subject to a sinusoidal applied potential.