Anthony M. Dean

William K. Coors Distinguished Professor

BS - Chemistry, Spring Hill College
AM - Physical Chemistry, Harvard University
PhD - Physical Chemistry, Harvard University

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

Hans-Heinrich Carstensen and Anthony M. Dean, “Rate Constant Rules for the Automated Generation of Gas-Phase Reaction Mechanisms” J. Phys. Chem. A, 113, 367-380 (2009). (Invited article)

Chitralkumar V. Naik and Anthony M. Dean, “Modeling High Pressure Ethane Oxidation and Pyrolysis” Proceedings of the Combustion Institute, 32, 437-443 (2009).

Michael B. Pomfret, Jonathan Marda, Gregory S. Jackson, Bryan W. Eichhorn, Anthony M. Dean and Robert A. Walker, “Hydrocarbon fuels in solid oxide fuel cells: In-situ Raman studies of graphite formation and oxidation” J. Phys. Chem. C, 112,  5232-5240 (2008).

Hans-Heinrich Carstensen and Anthony M. Dean, “The Kinetics of Pressure-Dependent Reactions” in Comprehensive Chemical Kinetics, 42, 105–187 (2007).

Katie L. Randolph and Anthony M. Dean, “Hydrocarbon Fuel Effects in SOFC Operation: An Experimental and Modeling Study of n-hexane Pyrolysis” Phys. Chem. Chem. Phys., 9, 4245 – 4258  (2007).

Ethan. S. Hecht, Gaurav K. Gupta, Huayang Zhu, Anthony M. Dean, Robert J. Kee, Luba Maier, Olaf Deutschmann, “Methane reforming kinetics within a Ni-YSZ SOFC anode”, Applied Catalysis A, 295, 40-51 (2005).