Influence of Oxygenated Functional Groups on the Oxidation of Aromatic Structures

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Key Info

Basic Information

01.09.2020 to 31.08.2023
Organizational Unit:
Combustion Fundamentals
German Research Foundation (DFG)



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A key factor towards the global aim of reducing pollutant emissions and improving fuel performance is the understanding of the detailed combustion chemistry of fuels. Only with this understanding an optimized fuel and combustor design can be achieved. Aromatic structures are important components in fossil fuels and are likely highly relevant for future biofuels. Despite the fact that aromatics are already present in today’s fossil fuels and used as octane improvers, the combustion process of important oxygenated intermediates is lacking a detailed understanding.

This project aims to provide novel experimental data for aromatic structures. Starting from benzene as a base structure, the effects of functional groups as substituent groups on the aromatic ring will be investigated systematically. Experiments will be performed in a shock tube and rapid compression machine. Both machines are designed to withstand high pressures tolerating the use of non-diluted fuel in air mixtures at application relevant conditions. The combination of both machines allows for the investigation of ignition delay times in the regime of some microseconds up to more than 100 milliseconds, ultimately leading to a wide temperature range that can be covered. The second important aspect is the accurate determination of thermodynamic properties of the species of interest. Recent publications have shown the high relevance of these data for the accurate description of combustion processes which motivates the use of high level quantum mechanical calculations for determining these parameters in this project. Together with the results from the experimental investigations these quantum mechanical calculations will be used for development of detailed chemical kinetic models. Model development will be performed in a hierarchical manner, incorporating the most recent results for the aromatic base structure. The influence of oxygenated functional groups will be deduced from recent studies on non-aromatic biofuels. Finally, the resulting chemical kinetic models can be used for in depth analysis of the combustion process in order to identify important reaction pathways and pollutant formation steps. In addition, the resulting chemical kinetic models can be used in the future for coupled CFD (computational fluid dynamics) and chemical kinetic simulations which is an important design tool for combustion systems.