Tracking and Controlling Catalytic Transformations: From Complex Feeds to Complex Catalytic Surfaces

Over the past few decades, there have been unprecedented advances in the characterization of molecules in complex feedstocks and their transformations under reaction conditions along with exponential increases in the speed and memory of computer processors. Professor Mike Klein was one of the first to demonstrate that these advances could be utilized in the development of molecular reaction engineering models that can follow the conversion of complex feedstocks in terms of molecules. This idea of molecule-based modeling laid the foundation for the molecular modeling of not only complex feeds but complex catalytic surfaces as well. This talk will discuss some of these initial developments and their advances to following the complex transformations that occur over heterogeneous catalytic materials.