The importance and roles of various types of interactions have been investigated for CO2 capture, conversion, and sequestration via proteins, metal organic frameworks (MOFs), and scrubbers. Methodologies including ab initio (quantum mechanical) composite approaches, molecular dynamics, and pharmacophore modeling have been utilized, depending upon the interaction of interest. Insight has also been gained about CO2 migration pathways in proteins, CO2 absorption in MOFs, and ideal characteristics for CO2 scrubbers.

CO2 interactions for capture, conversion, or sequestration: From proteins and metal organic frameworks to scrubbers and beyond

253rd National Meeting (2017)

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