<br/>Development of catalytic processes suitable for industrial deployment requires the coordination of chemical and physical processes over length and time scales that span many orders of magnitude. The majority of computational studies in this area tends to focus on extreme length scales, consisting of either atomistic phenomena at the scale of individual catalytic sites, or bulk behavior at the reactor scale. However, phenomena that occur between these scales can largely impact the outcomes of catalytic processes. For example, the transport of reactants and products within porous catalyst particles is tightly coupled to effective reaction rates. Poorly designed catalyst architectures can result in non-uniform deactivation and promote undesirable secondary reactions that reduce product yield. These “mesoscale” phenomena represent a rich design space that must be considered to optimize process performance. In this talk I will present methods to model coupled transport phenomena and chemical reaction in the context of complex catalyst particle architectures. Strategies to integrate these approaches with modeling at atomic and reactor scales will be described. I will demonstrate the utility of these models in two case studies: upgrading of biomass pyrolysis vapors in a fluidized bed reactor and the conversion of ethanol to butadiene in a packed bed reactor. In both scenarios, we develop a mesoscale transport model by detailed microscopic analysis of the catalyst particle architecture. Model results are compared directly to experimental results and used to extract intrinsic kinetics for reaction and deactivation. Finally, parametric analysis of the simulations is used to predict improvements that may be achieved by modifications to the catalyst architecture.     <br/>

Multiscale modeling of hierarchical transport and chemical reaction in porous catalyst particles in fluidized and packed bed reactor systems

2019 Fall National Meeting

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