Steven Beale - Electrochemical Cell Calculations with OpenFOAM

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Computational fluid dynamics came of age as a stand-alone subject in the latter part of the 20th century following pioneering developments at Imperial College, and Los Alamos National Laboratory. Initial skepticism as to the applicability of general-purpose computer software to practical industrial applications, as well as novel and innovative scientific processes was quickly shown to be unfounded. Computational models can always provide the user qualitative insight into the physics governing natural and manufactured processes and devices. With skill and care, such models can also provide reliable quantitative information, a priori. Initially, engineers wrote CFD software in procedural languages such as FORTRAN or C, or adapted existing suites of software, typically based on what is referred to today, as the Finite Volume Method (FVM), and also the Finite Element Method (FEM). The argument for employing existing software/algorithms being that, other than for a very few specialized app developments, there was no real advantage, and no need to reinvent the wheel. Tried and true methods, such as the SIMPLE algorithm developed by S. V. Patankar and D. B. Spalding, and many subsequent derivatives, are reliable and have already been highly optimized on a range of problems.

The analysis of electrochemical phenomena is an inter-disciplinary subject which may be considered a subset of the science of physicochemical hydrodynamics a term coined by the Russian/Jewish scientist V. G. Levich to describe the interaction of physical and chemical phenomena with fluid mechanics (and vice versa). It is fair to say that the term CFD and not PCH has by-and-large caught on in the modern usage; nevertheless the conventional CFD literature is quite lacking with regard to this important subset of mathematical/engineering modeling. Fuel cells, electrolyzers, and batteries are all examples of PCH devices, where electrochemistry and transport phenomena proceed hand-in-hand. With renewed interest in global warming, decarbonization, renewable energy, and hydrogen as a clean energy currency, electrochemical processes have moved to the foreground for energy conversion. The need for reliable and open models was never greater.

A significant development at the turn of the twenty-first century was the creation, supply, and maintenance of open source modeling software. Of these OpenFOAM enjoys widespread usage world wide, and especially in Germany, where the present writers are based. Like many other advances in CFD, OpenFOAM evolved out of the work of a group of researchers, such as H. Weller, H. Jasak, and many others, in the thermofluids group at Imperial College. The combination of open source software and the employment of object-oriented programming has proven to be highly successful and the code suite subsequently enjoyed exponential growth in development and application. In many industries it is a requirement that codes be open for the purposes of validation and verification. Moreover the open source paradigm is compatible with performance calculations on massively parallel computers from the perspectives of the licensing model, and numerical optimization. The application of open source software to modeling of electrochemical processes and devices is the subject of Annex 37 of the International Energy Agency Technology Collaboration Programme, Advanced Fuel Cells, which brings together leading researchers employing a variety of open source tools, from around the globe.

The goal of this project was to provide the reader with hands-on explanations of the basis for developing code specifically dedicated to electrochemical applications. All of the authors of this work have many years experience, both in electrochemical engineering and also CFD/PCH with OpenFOAM and other software suites. The goal is to provide the reader with enough practical information that they can quickly start to develop their own models within the OpenFOAM environment. Since we cannot maintain suites of software, we invite the reader to write directly to the authors(s) should he or she require further information and/or access to specific source code. Indeed, it is hoped that eventually the above-mentioned IEA activities will lead to a suite of professional quality code being publically available/maintained by a community-of-users including both the authors and the readers of this book. The field is an exciting and creative one, which is rapidly advancing, as not only improved numerical techniques are created, but also the technology grows in application in society.