MOF adsorbents for flue gas separation: Comparison of material ranking approaches

Adsorbent performance evaluation metrics such as selectivity and regenerability that can be computed from the results of molecular simulations are widely used to identify most promising metal organic frameworks (MOF) for separation CO2/N2 mixture. Parasitic energy is recently offered rank MOFs comparing cost-effectiveness an adsorption-based process. In this work, we performed Grand Canonical Monte Carlo 1661 compute mixture adsorption data then calculated selectivity, working capacity, adsorbent score (APS), (R%) parasitic energy. were ranked following two different approaches, one based on a combination APS R%, other Results showed many common in top 100 adsorbents list but rankings significantly differ since materials offering low do not necessarily have high R%. These will provide important insights into ranking large number efficient identification flue gas separation.