氧化还原液流电池中多孔电极的数字孪生
Digital Twin for Porous Electrodes in Redox Flow Batteries
AI总结：
针对氧化还原液流电池等设备的多孔电极，提出3D数字孪生模型，通过直接数值求解多方程模拟亚纤维尺度系统，验证收敛性与实验有效性，提出加速收敛技术及新优值，提供高性能开源代码。
摘要：
多孔电极是氧化还原液流电池、燃料电池和电解槽的关键组件。我们提出一种3D多孔电极数字孪生模型，通过直接数值求解控制不可压缩流动的Navier-Stokes方程、电化学传质的Nernst-Planck方程及Butler-Volmer反应动力学方程实现。我们使用单工作站在1.25 μm的亚纤维尺度上模拟实验室规模系统以验证方法，建立网格细化晶格的收敛性与一致性，回顾模型的实验验证。我们展示迭代上采样和模型细化两种加速稳态收敛的新技术的有效性，证明稳态荷电状态（s）可表示为带Dirichlet边界条件的单PDE解，并引入新优值Uₘₜ（质量传输极限下电极几何利用率），二者均可通过给定流体速度场的显式方法快速模拟。所有代码为高性能并行开源C++，随本工作发布且兼容现有最大科学超级计算机。
英文摘要：
Porous electrodes are a vital component of redox flow batteries, fuel cells and electrolyzers. We present a 3D digital twin for a porous electrode by direct numerical solution of the governing Navier-Stokes and Nernst-Planck equations for incompressible flow and electrochemical mass transport with Butler-Volmer reaction kinetics. We demonstrate our method by simulating a laboratory sized system at a sub-fiber scale of $1.25 μm$ using a single workstation. We establish convergence and the consistency of mesh refined lattices, and review an experimental validation of our model. We show the efficacy of two novel techniques to speed convergence to steady state, iterative upsampling and model refinement. We prove that the state of charge ($s$) at steady state can be formulated as the solution to a single PDE in $s$ with a Dirichlet boundary condition, and introduce a novel figure of merit $U_{\text{mt}}$, the utilization of an electrode geometry at the mass transport limit, both of which can be rapidly simulated with explicit methods from a given fluid velocity field. All of our code is highly performant, parallelizable, open source C++ that is published with this work and compatible with the largest modern scientific supercomputers available today.
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