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need to explore impurities species that can reduce the energy consumption, but increase the working capacity, purity and recovery only by modifying the trace composition as a step forward so that these technologies are competitive for CO2 capture at large scale. 4. CONCLUSIONS Molecular simulations and macroscopic thermodynamics were combined in this work to develop a model to account for the effect of impurities on two MOFs, CuBTC and Mg-MOF-74, on the performance of PSA, VSA and TSA processes, compared with zeolite 13X. The materials were chosen based on promising results from the literature regarding their performance for CO2 capture and separation and also because they are already available in the market, while detailed studies regarding their implementation at process conditions were still missing. Adsorption and separation behavior towards carbon dioxide from nitrogen, with and without including impurities such as water, SO2 and NO2, were evaluated in this work. The first part of the study was carried out using GCMC simulations for the purpose of identifying key structural properties for selective adsorption from a post combustion stream. The force fields used for the simulations were validated versus available experimental data for pure components and used in a predictive manner for multicomponent study. The ability of the adsorbent materials was checked by comparing mixture isotherms and isosteric heats, while the evaluation for potential material for purification was comprehensively examined by working capacities and energy performance in the mentioned swing adsorption processes. Hot spot regions for each process and materials were identified considering where high working capacities can be obtained, purities and recoveries above 80-90%, and without incurring in extremely high energetic requirements. 51PDF Image | swing adsorption processes for CO2 capture in selected MOFs and zeolites
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