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The present work discusses the potential benefits of using computational fluid dynamics (CFD) simulation and artificial intelligence (AI) in the design and optimization of hydrogen internal combustion engines (H2ICEs). A Machine Learning (ML) model is developed and applied to the CFD simulation data to identify optimal injection system parameters on the Sandia H2ICE Engine to improve the mixing. This approach can aid in developing predictive ML models to guide the design of future H2ICEs. For the current engine configuration, it is observed that hydrogen (H2) gas injection contributes mixing of H2 with air. If the injector parameters are optimized, mixture preparation is better and eventually combustion. A base CFD model is validated from the Sandia H2ICE engine data against Particle Image Velocimetry (PIV) data for velocity and Planar Laser Induced Fluorescence (PLIF) data for H2 mass fraction.

A computational fluid dynamics (CFD) guided combustion system optimization was conducted for a heavy-duty diesel engine running with a gasoline fuel that has a research octane number (RON) of 80. The goal was to optimize the gasoline compression ignition (GCI) combustion recipe (piston bowl geometry, injector spray pattern, in-cylinder swirl motion, and thermal boundary conditions) for improved fuel efficiency while maintaining engine-out NOx within a 1-1.5 g/kW-hr window. The numerical model was developed using the multi-dimensional CFD software CONVERGE. A two-stage design of experiments (DoE) approach was employed with the first stage focusing on the piston bowl shape optimization and the second addressing refinement of the combustion recipe. For optimizing the piston bowl geometry, a software tool, CAESES, was utilized to automatically perturb key bowl design parameters. This led to the generation of 256 combustion chamber designs evaluated at several engine operating conditions.

A computational fluid dynamics (CFD) guided combustion system optimization was conducted for a heavy-duty compression-ignition engine with a gasoline-like fuel that has an anti-knock index (AKI) of 58. The primary goal was to design an optimized combustion system utilizing the high volatility and low sooting tendency of the fuel for improved fuel efficiency with minimal hardware modifications to the engine. The CFD model predictions were first validated against experimental results generated using the stock engine hardware. A comprehensive design of experiments (DoE) study was performed at different operating conditions on a world-leading supercomputer, MIRA at Argonne National Laboratory, to accelerate the development of an optimized fuel-efficiency focused design while maintaining the engine-out NOx and soot emissions levels of the baseline production engine.

Fuels in the gasoline auto-ignition range (Research Octane Number (RON) > 60) have been demonstrated to be effective alternatives to diesel fuel in compression ignition engines. Such fuels allow more time for mixing with oxygen before combustion starts, owing to longer ignition delay. Moreover, by controlling fuel injection timing, it can be ensured that the in-cylinder mixture is “premixed enough” before combustion occurs to prevent soot formation while remaining “sufficiently inhomogeneous” in order to avoid excessive heat release rates. Gasoline compression ignition (GCI) has the potential to offer diesel-like efficiency at a lower cost and can be achieved with fuels such as low-octane straight run gasoline which require significantly less processing in the refinery compared to today’s fuels.

Mitigating human-made climate change means cutting greenhouse gas (GHG) emissions, especially carbon dioxide (CO2), which causes climate change. One approach to achieving this is to move to a carbon-free economy where carbon emissions are offset by carbon removal or sequestration. Transportation is a significant contributor to CO2 emissions, so finding renewable alternatives to fossil fuels is crucial. Green hydrogen-fueled engines can reduce the carbon footprint of transportation and help achieve a carbon-free economy. However, hydrogen combustion is challenging in an internal combustion engine due to flame instabilities, pre-ignition, and backfire. Numerical modeling of hydrogen combustion is necessary to optimize engine performance and reduce emissions. In this work, a numerical methodology is proposed to model lean hydrogen combustion in a turbocharged port fuel injection (PFI) spark-ignition (SI) engine for automotive applications.