Designing Micropouros Membranes for CO2 Capture

Carbon capture is the only available technology that can reduce the emission of CO2 into the atmosphere due to burning of fossil fuels, while keeping up with the ever-increasing global energy demand1,2. Polymeric membranes are a promising energy effective and alternative for conventional CO2 solid adsorption or liquid absorption technologies1. The key factor which underlies significant advancements lies in improved materials having very high CO2 permeability and good CO2/N2 selectivity that largely surpass the separation performance of conventional polymer materials. Computational materials chemistry offers tools to screen and design cost-effective materials for CO2 separation providing a guide to synthesize new materials with better properties for real world applications. This presentation summarizes simulation methods for structural characterization and prediction of thermodynamic properties and highlights several simulation examples on important classes of polymer membrane materials for CO2 capture.