The large-scale adoption of fuel cells system for sustainable power generation will require the combined use of both multidimensional models and of dedicated testing techniques, in order to evolve the current technology beyond its present status. This requires an unprecedented understanding of concurrent and interacting fluid dynamics, material and electrochemical processes. In this review article, Polymer Electrolyte Membrane Fuel Cells (PEMFC) are analysed. In the first part, the most common approaches for multi-phase/multi-physics modelling are presented in their governing equations, inherent limitations and accurate materials characterisation for diffusion layers, membrane and catalyst layers. This provides a thorough overview of key aspects to be included in multidimensional CFD models. In the second part, advanced diagnostic techniques are surveyed, indicating testing practices to accurately characterise the cell operation. These can be used to validate models, complementing the conventional observation of the current–voltage curve with key operating parameters, thus defining a joint modelling/testing environment. The two sections complement each other in portraying a unified framework of interrelated physical/chemical processes, laying the foundation of a robust and complete understanding of PEMFC. This is needed to advance the current technology and to consciously use the ever-growing availability of computational resources in the next future.

On the path towards climate-neutral future mobility, the usage of synthetic fuels derived from renewable power sources, so-called e-fuels, will be necessary. Oxygenated e-fuels, which contain oxygen in their chemical structure, not only have the potential to realize a climate-neutral powertrain, but also to burn more cleanly in terms of soot formation. Polyoxymethylene dimethyl ethers (PODE or OMEs) are a frequently discussed representative of such combustibles. However, to operate compression ignition engines with these fuels achieving maximum efficiency and minimum emissions, the physical-chemical behavior of OMEs needs to be understood and quantified. Especially the detailed characterization of physical and chemical properties of the spray is of utmost importance for the optimization of the injection and the mixture formation process. The presented work aimed to develop a comprehensive CFD model to specify the differences between OMEs and dodecane, which served as a reference diesel-like fuel, with regards to spray atomization, mixing and auto-ignition for single- and multi-injection patterns. The simulation results were validated against experimental data from a high-temperature and high-pressure combustion vessel. The sprays’ liquid and vapor phase penetration were measured with Mie-scattering and schlieren-imaging as well as diffuse back illumination and Rayleigh-scattering for both fuels. To characterize the ignition process and the flame propagation, measurements of the OH* chemiluminescence of the flame were carried out. Significant differences in the ignition behavior between OMEs and dodecane could be identified in both experiments and CFD simulations. Liquid penetration as well as flame lift-off length are shown to be consistently longer for OMEs. Zones of high reaction activity differ substantially for the two fuels: Along the spray center axis for OMEs and at the shear boundary layers of fuel and ambient air for dodecane. Additionally, the transient behavior of high temperature reactions for OME is predicted to be much faster.

Sustainable mobility is a legal and public demand. An important measure to clean the exhaust gas of diesel engines is the conversion of nitric oxides with selective catalytic reduction (SCR). The development of SCR systems can be strongly supported by numerical methods. This review article is to document the status of the CFD‐simulation method with respect to the preparation of the injected urea‐water solution, the turbulent transport of ammonia and the assessment of solid deposits coming from liquid film. Comparisons with measurements for realistic sprays and mixing sections are given.

In this study, a reaction mechanism is presented that is optimized for the simulation of the dual fuel combustion process using n-heptane and a mixture of methane/propane as surrogate fuels for diesel and natural gas, respectively. By comparing the measured and calculated ignition delay times (IDTs) of different homogeneous methane–propane–n-heptane mixtures, six different n-heptane mechanisms were investigated and evaluated. The selected mechanism was used for computational fluid dynamics (CFD) simulations to calculate the ignition of a diesel spray injected into air and a natural gas–air mixture. The observed deviations between the simulation results and the measurements performed with a rapid compression expansion machine (RCEM) and a combustion vessel motivated the adaptation of the mechanism by adjusting the Arrhenius parameters of individual reactions. For the identification of the reactions suitable for the mechanism adaption, sensitivity and flow analyzes were performed. The adjusted mechanism is able to describe ignition phenomena in the context of natural gas–diesel, i.e., dual fuel combustion.

Polymer electrolyte membrane fuel cells (PEMFCs) supplied with green hydrogen from renewable sources are a promising technology for carbon dioxide-free energy conversion. Many mathematical models to describe and understand the internal processes have been developed to design more powerful and efficient PEMFCs. Parameterizing such models is challenging, but indispensable to predict the species transport and electrochemical conversion accurately. Many material parameters are unknown, or the measurement methods required to determine their values are expensive, time-consuming, and destructive. This work shows the parameterization of a quasi-3D PEMFC model using measurements from a stack test stand and numerical optimization algorithms. Differential evolution and the Nelder–Mead simplex algorithm were used to optimize eight material parameters of the membrane, cathode catalyst layer (CCL), and gas diffusion layer (GDL). Measurements with different operating temperatures and gas inlet pressures were available for optimization and validation. Due to the low operating temperature of the stack, special attention was paid to the temperature dependent terms in the governing equations. Simulations with optimized parameters predicted the steady-state and transient behavior of the stack well. Therefore, valuable data for the characterization of the membrane, the CCL and GDL was created that can be used for more detailed CFD simulations in the future.