论文标题
电化学传输建模和孔隙尺度固液系统的开源模拟
Electrochemical transport modelling and open-source simulation of pore-scale solid-liquid systems
论文作者
论文摘要
电动流的建模是许多工业应用和研究领域的关键方面。这引入了灵活的数值求解器的巨大需求,以描述这些流。基本现象是显微镜,非线性的,并且通常涉及多个领域。因此,通常会引入模型假设和几个数值近似值来简化解决方案。在这项工作中,我们提出了一个多域多物种电动流模型,包括复杂的界面和散装反应。经过维度分析并概述了某些限制机制后,我们基于\ of \ of,能够描述一组通用有限体积求解器,能够描述多个相互作用(固体或流体)域\ cite \ cite {spnpfoam}中任意数量的电化学物种。我们为多种涉及电动流,物种之间的反应和复杂几何形状的计算方法提供了验证。我们首先介绍三个一维验证测试用例,然后显示求解器在随机多孔结构中应对二维电动电流和离子传输的能力。这项工作的目的是为在不同尺度上的电化学和电动动力学问题中的问题奠定基础。
The modelling of electrokinetic flows is a critical aspect spanning many industrial applications and research fields. This has introduced great demand in flexible numerical solvers to describe these flows. The underlying phenomena are microscopic, non-linear, and often involve multiple domains. Therefore often model assumptions and several numerical approximations are introduced to simplify the solution. In this work, we present a multi-domain multi-species electrokinetic flow model including complex interface and bulk reactions. After a dimensional analysis and an overview of some limiting regimes, we present a set of general purpose finite-volume solvers, based on \of, capable of describing an arbitrary number of electrochemical species over multiple interacting (solid or fluid) domains \cite{spnpfoam}. We provide verification of the computational approach for several cases involving electrokinetic flows, reactions between species, and complex geometries. We first present three one-dimensional verification test cases, and then show the capability of the solver to tackle two- and three-dimensional electrically driven flows and ionic transport in random porous structures. The purpose of this work is to lay the foundation for a general-purpose open-source flexible modelling tool for problems in electrochemistry and electrokinetics at different scales.