Charge dynamics play essential role in many practical applications such as semiconductors, electrochemical devices and transmembrane ion channels. A Maxwell-Amp\`{e}re Nernst-Planck (MANP) model that describes charge dynamics via concentrations and the electric displacement is able to take effects beyond mean-field approximations into account. To obtain physically faithful numerical solutions, we develop a structure-preserving numerical method for the MANP model whose solution has several physical properties of importance. By the Slotboom transform with entropic-mean approximations, a positivity preserving scheme with Scharfetter-Gummel fluxes is derived for the generalized Nernst-Planck equations. To deal with the curl-free constraint, the dielectric displacement from the Maxwell-Amp\`{e}re equation is further updated with a local relaxation algorithm of linear computational complexity. We prove that the proposed numerical method unconditionally preserves the mass conservation and the solution positivity at the discrete level, and satisfies the discrete energy dissipation law with a time-step restriction. Numerical experiments verify that our numerical method has expected accuracy and structure-preserving properties. Applications to ion transport with large convection, arising from boundary-layer electric field and Born solvation interactions, further demonstrate that the MANP formulation with the proposed numerical scheme has attractive performance and can effectively describe charge dynamics with large convection of high numerical cell P\'{e}clet numbers.
翻译:在半导体、电化学装置和转基因离子信道等许多实际应用中,电源动态起着不可或缺的作用。 Maxwell- Amp ⁇ e}re Nernst- Planck (MANP) 模型, 描述通过浓度和电流迁移的充电动态, 能够将中值近似效应考虑在内。 为了获得物理上可靠的数字解决方案, 我们为MANP模型开发了一个结构保护数字方法, 其解决方案具有若干重要物理属性。 通过Slotboom转换, 以摄像力近似转换, 一种用Scharfetter- Gummmml通量的假设保存计划, 用于通用的Nernst- Planck方程式。 要处理无曲线约束和电离子偏移的模型, Maxwell- Amp ⁇ ere 等方程式的电离电流变化将随着直线计算复杂性的本地化算法的本地化和数字结构的构造而进一步更新。 我们证明, 拟议的数字方法可以无条件地维护离离子能量分解法的进一步限制。