Anthony M. Dean
Professor and Vice President for Research
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 and the kinetic characterization of the reactions that lead to production of higher molecular weight species. Our research efforts have been funded by the Office of Naval Research, the Air Force Office of Scientific Research, the Department of Energy, the National Renewable Energy Lab, and the Petroleum Institute.
Selected Recent Publications
“Fundamentally-Based Kinetic Model for Propene Pyrolysis”, Kun Wang, Stephanie M. Villano, and Anthony M. Dean, Combust Flame, 162, 4456-4470 (2015). DOI:10.1016/j.combustflame.2015.08.012.
“Reactions of Allylic Radicals that Impact Molecular Weight Growth Kinetics”, Kun Wang, Stephanie M. Villano, and Anthony M. Dean, Physical Chemistry Chemical Physics, 17, 6255 – 6273 (2015). DOI:10.1039/c4cp05308g.
“Experiments and Computational Fluid Dynamics Modeling Analysis of Large n‑Alkane Ignition Kinetics in the Ignition Quality Tester”, Gregory E. Bogin, Jr., Eric Osecky, J. Y. Chen, Matthew A. Ratcliff, Jon Luecke, Bradley T. Zigler, and Anthony M. Dean, Energy Fuel, 28, 4781-4794 (2014). DOI:/10.1021/ef500769.
“A Comparison of H2S, SO2, and COS Poisoning on Ni/YSZ and Ni/K2O-CaAl2O4 During Methane Steam and Dry Reforming”, Whitney S. Jablonski, Stephanie M. Villano, Anthony M. Dean, Applied Catalysis A, General, 502, 399-409 (2015). DOI:10.1016/j.apcata.2015.06.009.
“Unravelling the impact of hydrocarbon structure on the fumarate addition mechanism – a gas-phase ab initio study”, Vivek S. Bharadwaj, Shubham Vyas, Stephanie M. Villano, C. Mark Maupin and Anthony M. Dean, Physical Chemistry Chemical Physics, 17, 4054—4066 (2015). DOI:10.1039/c4cp04317k.
“The impact of fuel evaporation on the gas-phase kinetics in the mixing region of a diesel autothermal reformer”, Sunyoung Kim and Anthony M. Dean, Int. J. Hydrogen Energy, 40 15477-15490 (2015). DOI:10.1016/j.ijhydene.2015.09.093.