Complex kinetics modeling, catalysis and biocatalysis, polymerization and depolymerization
The scientific motivation driving the work in my research group is unraveling complexity in reacting systems. We recognize that macroscopic observations are linked to microscopic phenomena, and analysis spanning these regimes provides the best opportunity for fundamental understanding and development of novel engineering strategies. The systems that we study, however, are sufficiently complex that the atomic-scale events leading to the observed behavior are obscured. We concentrate our efforts in three main topical areas using a combination of experiment and theory. Reaction systems that we model may consist of thousands of reactive intermediates and molecules and thus are too large for models to be developed without automated computer tools. Polymeric systems that we study require description of transformations of high molecular weight chains and evolution of low molecular weight products. Catalytic and biocatalytic systems that we investigate demand quantification of the interaction energies between numerous species and complex catalytic environments. We therefore develop capabilities to facilitate quantitative analysis and description of complex systems at the macroscopic level, and we devise strategies and apply tools for probing and quantifying molecular-level events.
