February 8
Dr. C. Franklin Goldsmith
Member, Inorganic Chemistry–Emmy Noether Junior Research Group
Fritz Haber Institute of the Max Planck Society
Berlin, Germany
Predicting the Ignition Properties of Fuels for Advanced Engine Technologies

Abstract
Due to their high energy density and compatibility with existing infrastructure, hydrocarbon fuels will remain the principal energy storage medium for the foreseeable future. Although petroleum will continue to be the main fuel source, fuels derived from other materials – such as biomass, tar sands, and shale – will become major components. Understanding and predicting the combustion properties of novel fuel blends will facilitate the development of new engine technologies that can dramatically increase transportation efficiency.

In this seminar I will present research into the basic mechanisms of hydrocarbon combustion, with particular emphasis on the role of hydroperoxyalkylperoxy radicals in low-temperature ignition. These radicals, commonly referred to as QOOH, are critical intermediates in flames, and the reaction of these radicals with molecular oxygen is a major source of chain branching. First, state-of-the-art computational quantum chemistry is used to compute various rate coefficients for the O2 + QOOH reaction. Second, the broader role of this reaction in ignition chemistry and its connection to observable phenomena, such as ignition delay, will be discussed. Finally, I will present an uncertainty analysis with respect to key parameters in computational kinetics, and how we can use this analysis to improve the agreement between theory and experiment.