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combustion mixture using CuBTC and Mg-MOF-74, compared to zeolite 13X. The election of these two MOFs is based on previous encouraging results obtained by us48 and some other authors24,28, and also on their commercial availability nowadays of these adsorbent materials. Zeolite 13X is used for comparison as a benchmark because of its industrial use49. The study has been performed in a systematic way. First GCMC simulations were used to evaluate adsorption capacities and isosteric heat distributions at an early stage of the process design. The force fields used for these simulations were conveniently validated with experimental data from literature in order to determine the accuracy of the model for pure components as well as the quality of the predictions for multicomponent mixtures. The effect of water and other coexisting impurities such as SO2 and NO2 traces in flue gas on CO2 separation performance were quantified at different concentrations. Thus, the most suitable operating conditions for separation by swing adsorption processes for each material were found by calculating working capacities at process conditions, and complemented with energetic requirements evaluation. Finally, the VSA, PSA and TSA processes (and combinations of them) were compared and assessed based on equilibrium process parameters such as purity, recovery and exergetic analysis. Conclusions are presented in the final section. 2. METHODOLOGY 2.1. Adsorbent structures Figure 1 shows a 2D projection of the crystallographic structures of the three adsorbents studied in this work: CuBTC, Mg-MOF-74 and zeolite 13X, generated for a 7PDF Image | swing adsorption processes for CO2 capture in selected MOFs and zeolites
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