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At each pressure (chemical potential) condition, 1.0x106 MC moves were performed, 5.0x105 to equilibrate the system and then additional 5.0x105 MC moves were used for data collection (1.0x107 MC moves were used for simulations involving water). For more details on the implementations of the GCMC simulations for these types of studies the reader is referred to our previous work48 and references therein. All adsorbent frameworks, including the sodium cations of the zeolite, were treated as rigid structures with atoms fixed at their crystallographic positions. It should be noted that MOFs can be more flexible than zeolites, and several authors have explicitly considered the flexibility in their simulations.59,60 Nevertheless, it has been found that rigid structures are appropriate when predicting adsorption of small gas molecules at non- extreme pressure conditions.61 A force field model for gas molecules was used with rigid geometrical structures, where only the nonbonded interactions were taken into account. Moreover, the pairwise interactions between the framework atoms have been excluded, since the structure was treated as frozen. Hence, the total energy of the system was calculated as the sum of the adsorbate-adsorbent and the adsorbate-adsorbate interaction energies at each step, modeled as a combination of Lennard Jones (LJ 12-6) and Coulomb potentials: (1) where is the potential energy (or energy of interaction) between a pair of atoms and at a distance ; , are the partial charge of atom and , respectively and are the LJ potential well depth and diameter, respectively, and is the vacuum permittivity. Lennard-Jones parameters for zeolite and MOFs were taken from Watanabe et al.,62 DREIDING63 and UFF64 force fields. Charges for CuBTC, Mg-MOF-74 and zeolite 11PDF Image | swing adsorption processes for CO2 capture in selected MOFs and zeolites
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