Combustion Chemistry: Contributions From Theory

Stephen J. KlippensteinChemical Sciences and Engineering DivisionArgonne National Laboratory Argonne, IL, 60439, USAA quantitative understanding of the chemistry of combustion is central to the improved performance of combustion devices. Advanced engine designs require an enhanced understanding of the ignition process. There is also continued interest in decreasing the production of pollutants such as NOx and soot particles. Chemical models of combustion employ rate coefficients for hundreds to thousands of reactions. The past 10 years have seen a major advance in the predictive capabilities of gas phase theoretical chemical kinetics. Thus, many of the rate coefficients in combustion models are now being obtained from theoretical studies. We will review our contributions to the kinetics of some key combustion reactions including studies of (i) NOx formation and removal, (ii) aromatic ring formation, (iii) fuel decomposition, and (iv) hydrocarbon oxidation. These studies will illustrate the recent progress in theoretical kinetics, while also emphasizing the synergy provided by detailed comparisons with experiment.

Location: Staufer Lecture Hall (SLH) 102

Audiences: Everyone Is Invited

Contact: April Mundy