Abstract: The use of nanoporous materials, since 1950, has improved insulated windows, air conditioning, refrigerators, air brakes on trucks, laundry detergents, etc. These materials have large pore volumes, molecular-size pores, regular crystal structures, and diverse chemical compositions. This allows the ​“tailoring” of structure and properties for specific applications.

I will describe the physics of air separation and how that led to the development of improved adsorbents by UOP in 1980s and our scan of the predicted properties of hundreds of novel zeolites with molecular modeling in the 1990s.

Metal organic frameworks (MOFs) are a new class of nanoporous materials. They have high sorption capacities and linear isotherms for carbon dioxide and dinitrogen. They could be ideal adsorbents for the pressure swing adsorption process. Unfortunately, moisture will damage most MOFs. The hydrothermal stability of MOFs limits their usefulness in industrial applications. I will present the results of our virtual high-throughput screening for hydrothermally stable MOFs that could be used to separate carbon dioxide from flue gas from a coal-fired power plant.