Stabilising effects of lumped integration schemes for the
simulation of metal-electrolyte reactions
simulation of metal-electrolyte reactions
File(s)Hageman_2023_J._Electrochem._Soc._170_021511.pdf (1.69 MB)
Published version
Author(s)
Hageman, Tim
Martinez-Paneda, Emilio
Type
Journal Article
Abstract
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.
Date Issued
2023-02-17
Date Acceptance
2023-01-29
Citation
Journal of The Electrochemical Society, 2023, 170, pp.1-17
ISSN
0013-4651
Publisher
The Electrochemical Society
Start Page
1
End Page
17
Journal / Book Title
Journal of The Electrochemical Society
Volume
170
Copyright Statement
© 2023 The Author(s). Published on behalf of The Electrochemical Society by IOP Publishing Limited. This is an open access
article distributed under the terms of the Creative Commons Attribution 4.0 License (CC BY, http://creativecommons.org/licenses/
by/4.0/), which permits unrestricted reuse of the work in any medium, provided the original work is properly cited.
article distributed under the terms of the Creative Commons Attribution 4.0 License (CC BY, http://creativecommons.org/licenses/
by/4.0/), which permits unrestricted reuse of the work in any medium, provided the original work is properly cited.
License URL
Identifier
https://iopscience.iop.org/article/10.1149/1945-7111/acb971
Publication Status
Published
Article Number
021511
Date Publish Online
2023-02-17