Due to their diverse pore characteristics and large surface areas, nanoporous materials, such as metal-organic frameworks (MOFs) and zeolites, find a wide-range of applications in industrial gas storage and separation sectors. Since more than 6,000 MOFs and 200 zeolites have already been synthesized, one of the key challenges is to find a high-performing material for a given application of interest. This presentation will focus on how to speed up the discovery of such high-performing materials for precombustion CO<sub>2</sub> capture and hydrocarbon separations using atomistic molecular modeling, and how process-level modeling can provide further insights into the performance of high-performing materials discovered from atomistic molecular modeling.

Computational modeling of nanoporous materials for precombustion CO<sub>2</sub> capture and hydrocarbon separation

255th National Meeting (2018)

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Computational modeling of nanoporous materials for precombustion CO2 capture and hydrocarbon separation

Computational modeling of nanoporous materials for precombustion CO₂ capture and hydrocarbon separation