Anthony M. Dean
Professor and Dean of the College
Research Description
The efforts of our group focus on the quantitative kinetic characterization of reaction networks in a variety of systems of practical importance. These include the reactions that occur in high-temperature solid oxide fuel cells (SOFCs), the ignition kinetics and the catalytic reforming kinetics of fossil and renewable fuels, and the production of fuels and power from the thermochemical conversion of biomass. We focus on the systematic development of detailed kinetic mechanisms where the types of elementary reactions and their rate coefficients are guided by electronic structure calculations. Our approach is to calculate rate coefficients for a series of similar reactions with relatively small molecules (where higher levels of theory can be used) and then to use these results to generate rate rules that will be applicable to this reaction type involving larger species. We are especially interested in predicting the temperature and pressure dependence of the branching ratios of chemically-activated reactions. Our research efforts are funded by the Office of Naval Research, the Air Force Office of Scientific Research, Department of Energy, and the National Renewable Energy Lab.
Selected Publications
“Effects of Fuel Physicochemical Properties on Autoignition in the Ignition Quality Tester (IQT)”, G. E. Bogin Jr, A. DeFilippo, J.Y. Chen, G. Chin, J. Luecke, M. A. Ratcliff, B.T. Zigler, A. M. Dean, Energy Fuels, 25, 5562–5572. (2011).
“RCARM: Reaction Classification Using Automated Reaction Mapping” T. M. Kouri, J. D. Crabtree, L. Huynh, A. M. Dean, and D. P. Mehta, Int. J. Chemical Kinetics (in press).
“Investigation of Gas-Phase Reactions in the Mixing Region for Hydrocarbon Autothermal Reforming Applications”, S. Kim, H-H. Carstensen, A. M. Dean, and J. Bae, Int. J. Hydrogen Energy, 37, 7545-7553 (2012).
“High-Pressure Rate Rules for Alkyl + O2 Reactions: Part 2 – The Isomerization, Cyclic Ether Formation, and Beta-Scission Reactions of Hydroperoxy Alkyl Radicals”, S. M. Villano, L. K. Huynh, H-H. Carstensen, and A. M. Dean, J. Phys. Chem. A, 116, 5068–5089 (2012).
“The effects of multicomponent fuel droplet evaporation on the kinetics of strained opposed-flow diffusion flames,” C. Wang, A. M. Dean, H. Zhu, and R. J. Kee, Combust. Flame (submitted).