Dr. Rosa Bulo
The work in the Multi-Scale Computational Catalysis subgroup is directed towards the development of new techniques for multi-scale (QM/MM) molecular dynamics simulations of chemical reactions in (aqueous) solution. We apply these and other computational methods to understand and improve the catalytic processes involved in the conversion of biomass molecules to useful chemicals.
Converting biomass materials to consumer products, our main topic of study, is a fast growing field, aiming at replacement of the dwindling fossil fuel supply with sustainable resources. The processes involved encompass a wide range of aqueous reactions. Our research focuses on the conversion of glucose to platform chemicals like HMF and levulinic acid, and on the catalytic conversion of lignin. Detailed insights into the complex interplay between the reactants, catalysts and solvents will aid in the development of better conversion processes.