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13X atoms were obtained from the works of Castillo et al.,33 Pham et al.65 and Jaramillo et al. 66, respectively. Parameters for gas molecules were taken from the literature in a transferable manner, allowing accurate reproduction of the condensed phase properties.67 CO2, N2 and O2 were modeled using the TraPPE force field:68 CO2 molecules were modeled as rigid and linear. A linear three-site model was also used for the diatomic N2 and O2 molecules, with partial charges at the atoms and at the center of mass (fixed bond lengths of 1.16 Å, 1.10Å and 1.21Å for CO2, N2 and O2 molecules, respectively). One of the most accurate models for water, the TIP-4P/2005 model,69 was used to represent the H2O molecule in order to evaluate the moisture effects in the mixture, while NO2 and SO2 molecules were modeled from the works of Ketko et al.70 and Bourasseau et al.71 respectively. The full set of van der Waals parameters used is listed in Table S1 (See Supplementary Material). A cutoff radius of 12.5Å was applied to the Lennard–Jones interactions, and the long-range electrostatic interactions were calculated by using Ewald summation. Lorentz–Berthelot combining rules were used to calculate the adsorbate/framework and the Lennard–Jones crossed parameters, and the Peng-Robinson equation of state 72 was used to relate pressure with chemical potential. The force fields were conveniently validated with adsorption isotherms experimental data from literature (when available) in order to determine the accuracy of the model for pure components adsorption isotherms calculated by GCMC (represented as excess amount adsorbed), as well as the quality of the multicomponent mixtures predictions. 2.3. Adsorption isotherms and related parameters 12PDF Image | swing adsorption processes for CO2 capture in selected MOFs and zeolites
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