Combining modeling and experiments to develop metal-organic framework materials for efficient adsorption- And membrane-based chemical separations

David Sholl, Timothy Van Heest, Emmanuel Haldoupis, Taku Watanabe, Sankar Nair, Mark Allendorf, Scott Meek, John Perry, Jeff Greathouse

Research output: Contribution to journalConference articlepeer-review

Abstract

Metal-organic frameworks (MOFs) are crystalline nanoporous materials with a variety of potential applications in gas separations and storage. We have developed a hierarchical modeling approach to screen MOFs for membrane-based gas separations, an application that is challenging because it requires information on both adsorption affinity and molecular diffusivities. Our approach uses geometric characterization to screen hundreds of materials, then molecular modeling and quantum chemistry calculations to make detailed predictions about strong candidate materials. We will show examples of using this approach to develop materials for efficient separation of methane and carbon dioxide. We will also discuss selection and testing of MOFs for efficient separations of noble gases, an application that defines an ideal testbed for current computational and synthetic approaches to materials design with these materials.

Original languageEnglish (US)
JournalACS National Meeting Book of Abstracts
StatePublished - Dec 1 2010
Event240th ACS National Meeting and Exposition - Boston, MA, United States
Duration: Aug 22 2010Aug 26 2010

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