Andrew J. Medford

I am interested in understanding trends in activity and selectivity of synthesis gas conversion using computational methods. Initial work has focused on modeling methane, methanol, and ethanol synthesis from CO and H2 using a combination of density functional theory (DFT) and micro-kinetic modeling. More generally, I am interested in developing automated schemes for reaction analysis and uncertainty quantification in kinetic modeling. I developed the Catalysis Micro-kinetic Analysis Package (CatMAP) in order to automate the process of creating and solving micro-kinetic models, and have made this software available online (www.github.com/ajmedford/catmap). My work at SUNCAT focuses on applying this and other tools in order to provide fundamental understanding and make robust predictions about trends in catalytic activity and selectivity.