论文标题
用离散离子随机连续体过度阻尼溶剂算法对电动流进行建模
Modeling Electrokinetic Flows with the Discrete Ion Stochastic Continuum Overdamped Solvent Algorithm
论文作者
论文摘要
在本文中,我们开发了一种在物理边界存在下有效模拟电解质的算法。在先前的工作中,离散离子连续体过度阻尼溶剂(Discos)算法是针对三个周期域而得出的,并通过离子离子对相关函数和Debye-H {ü} CKEL-ONSAGER理论进行了验证,包括用于强电场的WIEN效应。在扩展这种方法以包括对物理边界的准确处理时,我们必须解决几个重要问题。首先,描述了将离子与边界相互作用所必需的扩展和插值操作员的修改。接下来,我们讨论对静电求解器的修改,以处理固定电势或介电边界附近电荷的影响。还引入了另一个短距离电位,以代表离子与实心壁的相互作用。最后,对干燥扩散项进行了修改,以说明边界附近离子的迁移率降低,这引入了额外的随机漂移校正。提出了几项验证测试,以确认一个通道中离子的正确平衡分布。此外,使用电渗透和诱导的电荷电渗透证明了该方法,并与理论和其他数值方法进行了比较。值得注意的是,与连续静电模拟方法相比,迪斯科舞厅的方法的准确性更高。我们还使用“干燥扩散”方法研究了解决不足的流体动力效应的效果,并发现可以实现相当大的计算加速,并且对准确性的影响可忽略不计。
In this article we develop an algorithm for the efficient simulation of electrolytes in the presence of physical boundaries. In previous work the Discrete Ion Stochastic Continuum Overdamped Solvent (DISCOS) algorithm was derived for triply periodic domains, and was validated through ion-ion pair correlation functions and Debye-H{ü}ckel-Onsager theory for conductivity, including the Wien effect for strong electric fields. In extending this approach to include an accurate treatment of physical boundaries we must address several important issues. First, the modifications to the spreading and interpolation operators necessary to incorporate interactions of the ions with the boundary are described. Next we discuss the modifications to the electrostatic solver to handle the influence of charges near either a fixed potential or dielectric boundary. An additional short-ranged potential is also introduced to represent interaction of the ions with a solid wall. Finally, the dry diffusion term is modified to account for the reduced mobility of ions near a boundary, which introduces an additional stochastic drift correction. Several validation tests are presented confirming the correct equilibrium distribution of ions in a channel. Additionally, the methodology is demonstrated using electro-osmosis and induced charge electro-osmosis, with comparison made to theory and other numerical methods. Notably, the DISCOS approach achieves greater accuracy than a continuum electrostatic simulation method. We also examine the effect of under-resolving hydrodynamic effects using a `dry diffusion' approach, and find that considerable computational speedup can be achieved with a negligible impact on accuracy.