论文标题

Maxwell-AmpèreNernst-Planck建模框架,用于建模电荷动态

A Maxwell-Ampère Nernst-Planck Framework for Modeling Charge Dynamics

论文作者

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

论文摘要

了解电荷动力学的性能对于许多实际应用至关重要,例如电化学能量设备和跨膜离子通道。这项工作提出了麦克斯韦 - 安恩斯特·普朗克(MANP)框架,以描述电荷动力学。相对于凸自由能的功能,在电位移上具有无卷曲条件的MANP模型被证明是能量耗散的,并且证明与Poisson-Nernst-Planck模型相当。根据能量耗散定律,MANP模型的稳定状态再现了保存泊松 - 玻尔兹曼(PB)理论的电荷,提供了一种研究PB理论的替代能量稳定方法。为了达到无卷曲的条件,伴随局部局部无卷曲弛豫算法,该算法可自然地保留离散的高斯定律并与线性计算复杂性稳健地融合,并为MANP模型开发了线性计算复杂性。我们开发的主要优点之一是它可以有效地处理依赖空间的介电常数,而不是求解可变的泊松方程。可以将多体效应(例如离子空间效应和库仑相关性)纳入MANP框架中,以导致经过修改的MANP模型,以解决平均场近似失败的问题。在电荷动力学描述中,提出了对不均匀介电环境中具有均匀介电环境中平均场效应的电荷动力学的数值结果,以证明MANP模型的性能,这说明了所提出的MANP模型提供了建模电荷动力学的一般框架。

Understanding the properties of charge dynamics is crucial to many practical applications, such as electrochemical energy devices and transmembrane ion channels. This work proposes a Maxwell-Ampère Nernst-Planck (MANP) framework for the description of charge dynamics. The MANP model with a curl-free condition on the electric displacement is shown to be energy dissipative with respect to a convex free-energy functional, and demonstrated to be equivalent to the Poisson-Nernst-Planck model. By the energy dissipation law, the steady state of the MANP model reproduces the charge conserving Poisson--Boltzmann (PB) theory, providing an alternative energy stable approach to study the PB theory. In order to achieve the curl-free condition, a companion local curl-free relaxation algorithm, which is shown to naturally preserve the discrete Gauss's law and converge robustly with linear computational complexity, is developed for the MANP model. One of the main advantages of our development is that it can efficiently deal with space-dependent permittivity instead of solving the variable-coefficient Poisson's equation. Many-body effects such as ionic steric effects and Coulomb correlations can be incorporated within the MANP framework to derive modified MANP models for problems in which the mean-field approximation fails. Numerical results on the charge dynamics with such beyond mean-field effects in inhomogeneous dielectric environments are presented to demonstrate the performance of the MANP models in the description of charge dynamics, illustrating that the proposed MANP model provides a general framework for modeling charge dynamics.

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