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Exploring the foundations of chemical kinetic models–developing a core C0–C5 mechanism
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Prof Curran’s research interest lies in the study of the chemistry of how fuels burn in combustors in order to increase efficiency and reduce emissions for a cleaner world. 92% of the world’s energy demand is currently being satisfied through the burning of fossil fuels such as oil, coal and gas, in order to provide electricity, heat homes and fuel transport. In Ireland the situation is even more pronounced with about 98% of energy provided by fossil fuel combustion, of which nearly 90% is imported from countries as far away as Russia and Columbia. In addition, fossil fuel resources are finite and so alternative energy sources are becoming increasingly important. An understanding of how all fuels, both fossil and biofuels, burn at a molecular level with regards to the nature and speed of the chemical reactions that take place, together with the associated energy release and fluid flows is fundamental in designing cleaner and more efficient combustion devices such as engines and gas turbines.   

For almost two decades now at NUI Galway we have been developing detailed chemical kinetic mechanisms, validated over a wide range of pressures, temperatures, and equivalence ratios using many different experimental target data to describe the oxidation of hydrogen, carbon monoxide, and their syngas mixtures and hydrocarbon and oxygenated hydrocarbon species up to and including heptanes. This was first published as AramcoMech1.0, followed by versions of 2.0 and 3.0. These mechanisms were developed as robust sub-mechanisms to underpin and contribute to the reliable description of the oxidation of large hydrocarbon fuels, including the primary preference fuels and other larger hydrocarbons.

      We have been further developing and refining this mechanism and have made significant and substantial improvements to the core kinetics taking recent quantum chemistry calculations and experimental measurements of rate constants into account. The development of a new mechanism, NUIGMech 1.0, will be described and compared against a wide range of experimentally measured target data.

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