(385l) Population Balance Equations for Polymer Upcycling

The ongoing accumulation of plastic waste in landfills and in the environment has inspired many research efforts on polymer upcycling. To aid catalyst development and process engineering efforts, we have developed a variety of population balance models. I will outline how these models, in combination with experimental data, are being used to test mechanistic hypotheses, to extract kinetic parameters and compare catalyst activities, to assess the impacts of mass transfer, to translate ab initio calculations to observable macroscopic predictions, and to account for vapor-liquid partitioning during depolymerization in two-phase reactors. Finally, I will showcase new computational tools to automate model formulation, to solve the equations for flow or batch reactors, and to optimize parameters against experimental data.