Stabilising effects of lumped integration schemes for the simulation of metal-electrolyte reactions
Stabilising effects of lumped integration schemes for the simulation of metal-electrolyte reactions
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DOI：
10.1149/1945-7111/acb971
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发表时间：
2023-02
期刊：
影响因子：
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通讯作者：
T. Hageman;E. Mart'inez-Paneda
中科院分区：
文献类型：
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作者：
T. Hageman;E. Mart'inez-Paneda
金属电解质反应的计算建模是理解和预测各种物理现象的核心，但由于不同反应速率引起的数值振荡的存在，这往往是具有挑战性的。氢进入金属是技术相关现象的典型示例，其模拟受到反应项刚度的影响，因为反应速率在数量级上变化，这显著限制了时间增量大小。在这项工作中，我们提出了一个集总积分方案的电化学界面反应，不遭受数值振荡。该方案以一致的方式整合反应，同时它还将相邻节点合并，并允许使用更大的时间增量，而不会出现振荡或收敛问题。我们的计划的稳定性和潜力，证明了通过模拟氢气进入在很宽的范围内的反应速率常数和环境条件。虽然以前的氢吸收预测仅限于分钟的时间尺度，但本集总积分方案能够进行数十年的模拟，使我们能够达到稳态条件并量化与实际应用相关的时间尺度的氢进入。
Computational modelling of metal-electrolyte reactions is central to the understanding and prediction of a wide range of physical phenomena, yet this is often challenging owing to the presence of numerical oscillations that arise due to dissimilar reaction rates. The ingress of hydrogen into metals is a paradigmatic example of a technologically-relevant phenomenon whose simulation is compromised by the stiffness of the reaction terms, as reaction rates vary over orders of magnitude and this significantly limits the time increment size. In this work, we present a lumped integration scheme for electro-chemical interface reactions that does not suffer from numerical oscillations. The scheme integrates the reactions in a consistent manner, while it also decouples neighbouring nodes and allows for larger time increments to be used without oscillations or convergence issues. The stability and potential of our scheme is demonstrated by simulating hydrogen ingress over a wide range of reaction rate constants and environmental conditions. While previous hydrogen uptake predictions were limited to time scales of minutes, the present lumped integration scheme enables conducting simulations over tens of years, allowing us to reach steady state conditions and quantify hydrogen ingress for time scales relevant to practical applications.