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4P/2005 is, among the available models for water at this level of approximation, the one that best describes the liquid–vapor density curve and the critical water conditions, capturing what should be observed in adsorption processes when the material is saturated, and condensation becomes important. Hence, the comparison is good enough to provide more than qualitative trends in all cases, allowing elucidating the influence on the process under real operating conditions. In addition, note that water molecules were not fixed into the CuBTC structure in the simulations, as done in previous studies by some other authors.30,33 In terms of water stability, while CuBTC and Mg-MOF-74 were found to be highly stable in water vapor for some authors,96,97,98 other studies have observed a decrease in their specific surface area or water capacity at certain range of operation,41,99,100 However, this should not be a limitation for the study carried out here, as most of the water should be separated in an earlier stage (only traces will remain), and the working operation composition is very low, up to 1% in the feed stream. Individual adsorption isotherms simulated for the studied compounds are provided in Figure 2. Values are presented in volumetric units as the true exchange between materials should not affect the dimensions of an operative adsorption column27,48 (gravimetric comparison can be found in Figures S5 and S6 in the Supplementary Material). In order to make a realistic comparison for gas stream at process temperatures conditions, a stream at 313K (i.e. 40°C) was selected as the feed gas stream and these are the results presented from now on. As expected, the amount of CO2 adsorbed is higher in MOFs at higher pressures. The low pressure range is beneficial for zeolites which more easily attract the quadrupole of CO2. However when the operating pressure reaches values 19PDF Image | swing adsorption processes for CO2 capture in selected MOFs and zeolites
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