(105c) Multiscale Simulation of Chemical Reactions and Reactors: Combinatorial Complexity, Uncertainty, and Emergent Behavior

Multiscale simulation is a rapidly growing scientific field in chemical, materials, and biological sciences. The obvious goal of multiscale modeling is to predict macroscopic behavior of an engineering process from first principles (bottom-up approach). However, nanotechnology imposes new challenges and opportunities (top-down approach). For example, miniaturization of microchemical systems for portable and distributed power generation imposes new challenges than conventional scale-up. While major progress in multiscale modeling and simulation has recently been achieved, many important problems exhibit combinatorial complexity in parameters (e.g., in developing large reaction mechanisms), an emergent behavior in catalytic activity, and complex collective behavior. In addition, the inherent uncertainty in parameter and models makes predictions of multiscale modeling less reliable. In this talk, we will address the aforementioned issues and present examples from biomass processing and hydrogen production for portable power generation. We will discuss the prediction of emergent materials using a combination of multiscale kinetics modeling and catalyst informatics methods. Then we will demonstrate that the microstructure affects mesoscale phenomena and propose a framework to predict optimal catalyst structures.