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Detailed chemical kinetic models for cleaner internal combustion engines (CLEAN-ICE)
Start date: Dec 1, 2008, End date: Nov 30, 2013 PROJECT  FINISHED 

The key objective of this project is to promote cleaner and more efficient combustion technologies through the development of theoretically grounded and more accurate chemical models. This is motivated by the fact that the current models which have been developed for the combustion of constituents of gasoline, kerosene, and diesel fuels do a reasonable job in predicting auto-ignition and flame propagation parameters, and the formation of the main regulated pollutants. However their success rate deteriorates sharply in the prediction of the formation of minor products (alkenes, dienes, aromatics, aldehydes) and soot nano-particles, which have a deleterious impact on both the environment and on human health. At the same time, despite an increasing emphasis in shifting from hydrocarbon fossil fuels to bio-fuels (particularly bioethanol and biodiesel), there is a great lack of chemical models for the combustion of oxygenated reactants. The main scientific focus will then be to enlarge and deepen the understanding of the reaction mechanisms and pathways associated with the combustion of an increased range of fuels (hydrocarbons and oxygenated compounds) and to elucidate the formation of a large number of hazardous minor pollutants. The core of the project is to describe at a fundamental level more accurately the reactive chemistry of minor pollutants within extensively validated detailed mechanisms for not only traditional fuels, but also innovative surrogates, describing the complex chemistry of new environmentally important bio-fuels. At the level of individual reactions rate constants, generalized rate constant classes and molecular data will be enhanced by using techniques based on quantum mechanics and on statistical mechanics. Experimental data for validation will be obtained in well defined laboratory reactors by using analytical methods of increased accuracy.
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