Anthony M. Dean, W.K. Coors Distinguished Professor

Chemical engineering department

Colorado School of Mines; Golden, CO 80401
Phone: (303) 273-3643; Email: amdean@mines.edu

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. Our research efforts are funded by the Office of Naval Research, the Department of Energy, and the National Renewable Energy Lab.

OBJECTIVES FOR THE CSM COMPONENT OF THE MURI:
• Expand previous computational investigations to derive rate constants for hydrogen abstraction and radical addition reactions involving different structures of hydrocarbon fuels. Comparisons of those parameters for different fuel structures will allow us to study how steric and electronic properties affect the activation energies and pre-exponential factors, thereby allowing us to predict the impact of fuel structure upon biodegradation rates. The electronic structure calculations will also provide thermodynamic properties for different reactant classes to allow prediction of the driving forces for these enzymatic reactions.
• Generalize these results to develop generic kinetic rate rules for insertion into the detailed kinetic models to identify fuel structural properties that cause variations in relative susceptibility to biodegradation.
 

RESEARCH TEAM: • Prof. Anthony M. Dean Phone: (303) 273-3643 Email: amdean@mines.edu • Dr. Hans-Heinrich Carstensen Research Associate Professor Phone: (303) 273-3725 Email: hcarsten@mines.edu Post-doctoral Fellows • Dr. Stephanie Villano Phone: (303) 273-3725 Email: svillano@mines.edu • Dr. Chen Xu Phone: (303) 273-3192 Email: chenxu@mines.edu • Dr. Chenguang Wang Phone: (303) 273-2312 Email: chewang@mines.edu

GRADUATE STUDENTS: • Whitney Jablonski Phone: (303) 384-7685 Email: Whitney_Jablonski@nrel.gov • Eric Osecky Phone: (303) 275-4463 Email: eosecky@mymail.mines.edu • Sean Wiebe Phone: (303) 358-0491 Email: swiebe@mines.edu