Anthony M. Dean
William K. Coors Distinguished Professor
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 Department of Energy, and the National Renewable Energy Lab.
selected Publications
“Rate Constant Rules for the Automated Generation of Gas-Phase Reaction Mechanisms” Hans-Heinrich Carstensen and Anthony M. Dean, J. Phys. Chem. A, 113, 367-380 (2009).
“Development of Detailed Kinetic Models For The Thermal Conversion of Biomass Via First Principle Methods And Rate Estimation Rules” Hans-Heinrich Carstensen and Anthony M. Dean, in Computational Modeling in Lignocellulosic Biofuel Production, ACS Symposium Series 1052, 201-243 (2010)
“Selective Removal of Ethylene, a Known Deposit Precursor, from a ‘Dirty’ Synthesis Gas Stream via Gas-Phase Partial Oxidation”, Stephanie M. Villano, Jessica Hoffmann, Hans-Heinrich Carstensen, and Anthony M. Dean, J. Phys. Chem. A, 114, 6502–6514 (2010).
“High-Pressure Rate Rules for Alkyl + O2 Reactions: Part 1 - The Dissociation, Concerted Elimination, and Isomerization Channels of the Alkyl Peroxy Radical”, Stephanie M. Villano, Lam K. Huynh, Hans-Heinrich Carstensen, and Anthony M. Dean, J. Phys. Chem. A 115, 13425–13442 (2011).
“A Quantitative Kinetic Analysis of CO Elimination from Phenoxy Radicals” Hans-Heinrich Carstensen and Anthony M. Dean, Int. J. Chemical Kinetics, 44, 75-89 (2012).
“Kinetic Modeling of Ethane Pyrolysis at High Conversion”, Chen Xu, Ahmed Shoaibi, Chenguang Wang, Hans-Heinrich Carstensen, and Anthony M. Dean, J. Phys. Chem. A 115, 10470–10490 (2011).