Presentations

April 2005:	Experiments Used to Validate Kinetic Mechanisms: an Appraisal of N2 as a Bathgas and Interpreting Selected Experiments Marcus Ó Conaire, Henry J. Curran, John M. Simmie Proceedings of the European Combustion Meeting, Louvain-la-Neuve, Belgium, April 3–6, 2005
January 2005:	Lecture: Chemical Kinetic Modelling of Hydrocarbon Combustion: Key to a Greener 21st Century Marcus Ó Conaire, John M. Simmie, Henry J. Curran
	ENVIRON 2005: 15th Irish Environmental Researchers' Colloquium, I.T. Sligo, Ireland, January 28–30, 2005
July 2002:	Validation of the CO-H2-O2 System Twenty Ninth Symposium on Combustion, Sapporo, Japan, July 21–26, 2002
April 2002:	Validation of the H2-O2 System 54th Irish Universities Chemistry Research Colloquium, Belfast, 10–12 April 2002

Thesis Abstract
A detailed kinetic mechanism comprised of 8 species (not including diluents) and 19 elementary reactions has been developed to simulate the combustion of hydrogen and oxygen in a variety of combustion environments and over a wide range of temperatures, pressures and equivalence ratios. A series of carefully selected experiments were critically evaluated to validate the model. The temperatures ranged from 298 to 2,700 K, the pressure from 0.05 to 87 atmospheres, and the equivalence ratios from 0.2 to 6.

Ignition delay times, flame speeds and species composition data from flow reactors and burner-stabilized flames provide for a stringent test of the chemical kinetic mechanism, all of which are simulated in the current study. A comprehensive sensitivity analysis was carried out to determine which reactions were dominating the hydrogen-oxygen system at particular conditions of pressure, temperature and fuel/oxygen/diluent ratios. Overall, good agreement was observed between the model and the wide range of experiments simulated. Work on the H₂-O₂ system was the major focus of this study and has since been partially published^*; it will form the basis of all future studies on hydrocarbon combustion mechanisms since these necessarily incorporate the hydrogen-oxygen scheme.

A carbon monoxide sub-mechanism, based on the most recent reaction kinetics and thermodynamics, was added to the validated hydrogen-oxygen mechanism and used to simulate a further range of critically assessed experiments. These ranged in pressure from 0.05 to 10 atmospheres, in temperature from 298 to 1,750 K and equivalence ratios from 5 Χ 10^-4 to 6.

A methane combustion model, under development in our Combustion Chemistry laboratory, was rigorously tested against the best available stretch-free flame measurements which have been obtained by a number of workers in the pressure range 0.25 to 60 atmospheres and with a variety of diluents. Some of the experimental data is of very recent origin and has not been previously simulated.

Subsequent chapters deal with technical issues which concern the automation of the primary software tool used in this study, Chemkin, in order to enable large-scale modeling within reasonable time periods. The performance of the Chemkin application was also compared to another major modeling software tool, HCT, and discrepancies between them investigated.