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3. RESULTS AND DISCUSSION Results presented are divided into three parts: (1) simulations for pure components, validating the force fields and providing insights into the adsorptive capacity of the materials (2) simulations for CO2 in flue gas mixtures with and without impurities, assessing the effect of the impurities on the adsorption and selectivity, and (3) energetic performance calculations for different VSA/PSA/TSA conditions, quantifying the energetic requirement for each of the processes with the three materials and the specific impurities concentrations. 3.1. Adsorption behavior of pure gases The accuracy of the force fields was first compared with experimental pure gas adsorption curves from literature.9,23,24,28,30,90,91,92,93,94 As shown in the Supplementary Material (see Figures S2 to S4), GCMC simulations agree with the experimental results, validating the force fields used and the simulation procedure followed. Note that simulated adsorption isotherms were mainly validated with experimental data for pure CO2, N2, O2 and water, while comparison with experiments was not completely performed for SO2 and NO2 due to lack of data.34,44 All force fields were used in a transferable manner for multicomponent mixtures, the predictions made for SO2 and NO2 might involve uncertainties. As can be inferred from Figures S2-S4 (Supplementary Material) pure adsorption isotherms in CuBTC and Mg-MOF-74 obtained with GCMC for water using the TIP- 4P/2005 do not adjust as well as nitrogen and carbon dioxide to the experimental data, issue previous found by Bahamon and Vega48 and Peng et al. 95 Nevertheless the TIP- 18PDF Image | swing adsorption processes for CO2 capture in selected MOFs and zeolites
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