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Faujasite type zeolites are aluminosilicates classified as microporous materials with pore diameters between 6 and 12Å. Zeolite 13X, the most used faujasite structure has a molecular formula [Si104Al88O384]-88Na+88 for its crystal structure. Depending of the desired adsorption and catalytic performance, Si/Al ratio can be altered by randomly replacing aluminum atoms by silicon,54 but prohibiting Al-O-Al linkages in the zeolitic framework. The representative structure with Si/Al ratio = 1.18 (i.e., 88 aluminum atoms per unit cell) is used in this work. It should be noted that most of the sodium atoms are located in pores with size diameter smaller than 6Å, keeping the other pores available for adsorption. 2.2. Simulation details Molecular models for the three adsorbent materials were taken from single-crystal X-ray diffraction structures reported in literature: CuBTC reported by Chui et al.,21 Mg- MOF-74 from NMR spectroscopy by Queen et al.55 and zeolite 13X from Olson.56 The structures were replicated and orthogonalized to facilitate simulations and subsequent analysis. Solvent molecules were deleted, providing the so-called activated structures. All adsorption simulations were performed using GCMC techniques implemented in the Materials Studio57 commercial software. GCMC simulations allows exchanging atoms or molecules with a reservoir at a constant temperature , volume and chemical potential .58 Then, the amount of molecules adsorbed was calculated using a statistically averaged approach after the equilibrium stage for every single pressure point, allowing the construction of adsorption isotherms. The common GCMC movements (i.e., insertions/deletions, translations and rotations) were attempted with equal probability to ensure microscopic detailed balance. 10PDF Image | swing adsorption processes for CO2 capture in selected MOFs and zeolites
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