论文标题

Maxwell-AmpèreNernst-Planck模型的结构保存数值方法

Structure-preserving numerical method for Maxwell-Ampère Nernst-Planck model

论文作者

Qiao, Zhonghua, Xu, Zhenli, Yin, Qian, Zhou, Shenggao

论文摘要

电荷动态在许多实际应用中起着重要的作用,例如半导体,电化学设备和跨膜离子通道。 Maxwell-AmpèreNernst-Planck(MANP)模型通过浓度描述电荷动力学和电位移能够考虑到均值场外近似值以外的效果。为了获得物理上忠实的数值解决方案,我们为MANP模型开发了一种具有结构性的数值方法,该模型具有多种重要性的物理特性。通过带有熵均值近似值的槽脉变换,为广义的Nernst-Planck方程得出了带有Scharfetter-Gummel通量的阳性保留方案。为了处理无卷曲的约束,通过线性计算复杂性的局部松弛算法进一步更新了来自Maxwell-ampère方程的介电位移。我们证明,所提出的数值方法无条件地保存在离散级别的质量保护和解决方案阳性,并通过时间阶段限制满足离散的耗能法则。数值实验验证了我们的数值方法是否预期了精度和结构保存属性。由边界电场和出生溶剂化相互作用引起的离子传输的应用进一步表明,具有拟议的数值方案的MANP公式具有吸引人的性能,并且可以有效地描述高数值细胞Péclet数量的大量对流的电荷动力学。

Charge dynamics play essential role in many practical applications such as semiconductors, electrochemical devices and transmembrane ion channels. A Maxwell-Ampère 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-Ampère 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 Péclet numbers.

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