(4h) Designing Materials for Energy Applications Using Insights From Molecular Simulation

Meeting the world's energy demands in clean and sustainable ways requires developing new fuel sources, energy storage devices, and emissions control technologies. One of the primary challenges in chemical engineering research is designing the chemical systems that drive these technologies. While these systems are applied on large scales, they operate at the molecular level. One of the grand challenges in material design research is understanding the molecular level phenomena that drive these processes. Molecular simulation provides a safe, inexpensive, and broadly applicable way to study molecular level processes. Here I discuss prior simulations of NO oxidation catalysis for NO_x remediation from lean burn engine exhaust and functionalization of porous materials for enhanced ambient temperature hydrogen storage. I then propose new material design research for biomass production catalysts and fuel cells. I discuss quantum chemical and classical simulation methods for analyzing chemical phenomena under realistic external conditions. Finally, I introduce a ?whole material design? method, whereby the results are used to synergistically design the entire material, including the chemically active site, supporting materials, and structural features. The ultimate goal of this research is to develop criteria for material designs based on external properties.