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In addition to adsorption isotherms, GCMC simulations were also used to calculate other key properties for adsorption processes. The isosteric heat of adsorption, , is one of the most important thermodynamic quantities for understanding the thermal effects related to adsorption and the cost of desorption/regeneration. The isosteric heat depends on the surface coverage, and from energy/particle fluctuations using molecular simulations, can be calculated as: 73 (2) where , and stand for the total potential energy of the system per molecule, the number of molecules adsorbed and the gas constant, respectively. The brackets denote an average in the GCMC ensemble. Moreover, another very important property that is often used as evaluation criteria in Swing Adsorption processes is the working capacity ( ) of the targeted component in the mixture. The working capacity is generally more relevant than the total uptake, since it determines the amount that can be recovered -for further use- at each adsorption/desorption cycle. This quantity is defined as: (3) where is the targeted component (e.g., CO2) and and are the uptakes under adsorption and desorption conditions (i.e., CO2 from mixture at adsorption condition, and almost pure at desorption conditions). When the material is not highly selective for one component of the mixture -or the adsorbed composition is lowered due to poisoning by other component-, instead of simply using the amount removed from the adsorbent 13PDF Image | swing adsorption processes for CO2 capture in selected MOFs and zeolites
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