Description

The speaker will present a ~45 minute technical talk geared towards chemists, chemical engineers and material scientists. Electricity generation from fossil fuel combustion accounts for 40% of our CO2 emissions worldwide. As a result, there is intense interest in CO2 capture and storage (CCS) technologies because they represent a practical strategy to reduce greenhouse gas emissions in the near term. CCS involves scrubbing CO2 from the combustion flue gas and permanently storing it. Large scale CCS is presently not a reality because current CO2 scrubbing technologies are too energy intensive resulting in prohibitive costs. Nanoporous metal organic frameworks (MOFs) have attracted significant attention as solid sorbants for cost-effective CO2 scrubbing since they often possess world record internal surface areas and show high capacity for CO2 adsorption. In this presentation, our group’s efforts to virtually screen millions of MOFs for gas separation applications related to clean energy will be given. Several promising synthetic targets have been identified from this screening that can realistically be synthesized. In addition to simply identifying synthetic targets from this large scale screening, we are also developing effective chemometric tools to analyze the enormous data sets that are generated. Our new Quantitative-Structure-Property Relationship(QSPR) models and similar chemometric tools to mine relevant knowledge from the large data sets that can be used to guide the development of new materials will be presented.