Our research group has interacted closely with experimental groups, particularly those of Joseph Hupp and Omar Farha, on computational modeling of metal-organic frameworks (MOFs) for over ten years.  Energy applications of interest include natural gas and hydrogen storage for next generation vehicles, carbon capture, and energy-efficient separations.  A common theme in all of these applications is the use of MOFs to adsorb small molecules.  This talk will discuss some examples from these collaborations, focusing on what role modeling can play, what questions it can answer, its limitations, and our experiences in promoting a tightly-coupled experimental and modeling approach.  Molecular-level modeling of adsorption in MOFs, including Monte Carlo simulations and quantum chemical calculations, can be used to understand observed behavior; to predict properties of new, proposed MOFs; to screen large numbers of hypothetical MOFs; and to estimate the ultimate performance limits of MOFs for particular applications.

Role of computational modeling in design of metal-organic frameworks for energy applications

248th National Meeting (2014)

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