CFD Modeling and Simulation of Fuel Cells

Dear Colleagues,

The excessive consumption of fossil fuels, followed by air pollution, global warming, and the depletion of petroleum resources, has increased the demand for new technologies to produce clean and alternative energy and aid decarbonization. The fuel cell is considered the main candidate for future clean power generation devices in stationary and transport applications, due to its high performance and insignificant carbon footprint. The general challenges of fuel cells are enhancing their performance and long-term durability and reducing their cost for use in commercial applications. Both improvements to fuel cell performance and reductions to production costs are required to further optimize fuel cell stacks, systems, and operating conditions. For instance, the main issue with low-temperature proton exchange membrane (PEM) fuel cells is water management at high current densities, while in high-temperature PEM fuel it is heat recovery.

Hydrogen production by electrolysis or by reforming hydrocarbons is a closely related topic to fuel cells. Combining reforming reactors, internally or externally, with the use of fuel cells is an attractive approach. On the other hand, water electrolysis is a well-established technology that represents one of the simplest processes to generate decarbonized hydrogen and oxygen by using electricity from renewable energy sources. There are three main types of electrolyzers according to their electrolyte: alkaline electrolyzer, PEM electrolyzer, and solid oxide (SO) electrolyzer. In addition, regenerative fuel cells such as redox flow batteries (RFBs) are another way for expanding the operating range. RFBs are similar to fuel cells with the only difference being that the fuel is an ionic solution that can be cycled through the cell.

Considering all the advantages of fuel cells, a significant effort has been made to develop models for an accurate understanding of the effective parameters of fuel cells and to study their operation. The focus of recent research has been to find efficient fuel cell models that can reproduce the performance of the cell effectively at various operation conditions. Multi-dimensional models and simulations are time- and cost-saving tools that can be used to investigate mass transport, fluid flow, heat transfer, and electrochemical reaction kinetics within fuel cells. These models may vary in terms of the level of complexity, ranging from 0D thermodynamic analysis to complex 3D CFD-based models. Detailed physics-based simulation of electrochemical devices, such as fuel cells and batteries, involves a complex system of coupled, nonlinear partial differential equations (PDEs) and constitutive relations embodying conservation laws. Geometries consisting of distinct layers with different microstructures and spatial scales (open space, porous layers, pure solids, membranes, and separators) further complicate the models. However, simplified models are also useful, especially for applications that demand real-time execution, such as design optimization, control, parameter estimation, sensitivity analysis, and uncertainty quantification. In recent years, there has been a growing interest in the use of so-called surrogate models for replacing complex computer and battery codes. The goal of a surrogate model is to provide accurate and rapid approximations of one or more quantities of interest from a full model, specifically for tasks that require numerous or instantaneous runs.

The simulation environment is a powerful tool in terms of understanding various aspects of fuel cells. This Special Issue intends to gather novel research related to modeling fuel cells and electrochemical devices. Contributions can be in the form of critical state-of-the-art reviews, case studies, numerical modeling, novel simulation algorithms, and benchmark test cases.

Potential topics include, but are not limited to:

• Modeling the production and use of reformate of hydrocarbon fuels in fuel cells;
• Simulation of contamination effects of fuel;
• Degradation of MEA;
• Fuel cell stack modeling;
• Novel flow field designs;
• Modeling water and thermal management of fuel cells;
• Modeling hydrogen production using water electrolyzer;
• Dynamic modeling for control;
• Surrogate models for fuel cells.

Dr. Mohammadmahdi Abdollahzadehsangroudi
Dr. Paulo Ribeirinha
Guest Editors

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• Fuel cells
• Computational fluid dynamics
• Redox flow batteries
• Electrochemical cells
• Electrolysis
• Reforming hydrocarbons