| 초록 |
Molecular simulations are combined with macroscopic pressure swing adsorption (PSA) modelling and process optimization to screen more than 5,000 metal-organic frameworks (MOFs) for their suitability in separating CO2 from N2 under conditions of interest in post-combustion CO2 capture. The hierarchical screening process eliminates MOFs based on metal price, new heuristics based on the heats of adsorption, full PSA modelling and optimization, and other factors. Based on PSA modelling of 190 materials, a general evaluation metric (GEM) is developed that can rank the performance of adsorbent materials as defined by the lowest cost for post-combustion CO2 capture. The metric requires only isotherm data and the N2 internal energy of adsorption. The N2 working capacity is the most important component of the metric, followed by the CO2 working capacity, the CO2/N2 selectivity at desorption conditions, and the N2 internal energy of adsorption. |
