论文标题

离子传输的结构保存和有效的数值方法

Structure-Preserving and Efficient Numerical Methods for Ion Transport

论文作者

Ding, Jie, Wang, Zhongming, Zhou, Shenggao

论文摘要

离子运输经常由泊松 - 纳斯特 - 普兰克(PNP)方程式描述,在电化学设备和许多显着性生物学过程中无处不在。在这项工作中,我们开发了保守的,具有阳性性的,能量消散和隐式有限差异方案,以解决具有多种离子物种的多维PNP方程。基于谐波均值近似的中央差异离散化用于Nernst-Planck(NP)方程。时间的向后欧离散化用于得出完全隐式的非线性系统,该系统通过新提出的牛顿的方法有效地解决。牛顿方法的提高计算效率源于静电电位作为迭代变量的使用,而不是涉及多种离子物种的电势和浓度的非线性系统的未知数。数值分析证明,数值方案完全离散地尊重三种所需的分析性能(保护,阳性保存和能量耗散)。基于谐波均值近似所带来的优点,我们能够对线性系统中系数矩阵的上限建立估计,并迭代地求解。牛顿方法中线性化问题的溶解度和稳定性也被严格确定。进行数值测试以确认已开发方案的预期数值准确性,计算效率和结构保存特性。实施自适应时间步进以进一步提高效率。最后,提出的数值方法用于表征受正弦施用电位的离子转运。

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 with multiple ionic species. 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.

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