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isotherms for the air components.17 The authors speculated that the electrostatic interaction between adsorbates and zeolite may have been incorrectly modeled due to errors in the estimation of the charge distribution within the zeolite. Watanabe et al. examined the effect of the charge assignment on the predicted N2/O2 selectivity for types A, X, and Y zeolites.18 They found the selectivity to be very sensitive to the size of the charges assigned to the extraframework cations. Razmus and Hall assumed a negative charge of –0.3333 for the oxygen atoms adjacent to cations and a neutral charge for the remaining oxygen in the 5A framework. Richards et al., when simulating adsorption of atmospheric gases in Li-X zeolite, assigned charges of Li (+1), Si and Al (+1.583), and O (-1).19 In this work we assigned charges to each of the atoms in the structure as follows: Li (+1), Si (+2), Al (+3), and O (-2). The initial stage of the simulation was to load the Li-LSX model with a fixed number of water molecules. This was done using the “fixed loading” (canonical ensemble) option in the Cerius2 Sorption module. After the prescribed number of water molecules were loaded, a “fixed pressure” (grand canonical ensemble) simulation was run with standard Monte Carlo procedures for creation and destruction of molecules. The simulations were performed at room temperature (298 K) for 300,000 configurations. During the simulation, the sorbate molecules interact with the potential field generated by sorbate-framework energies and sorbate-sorbate energies; although, in this case, because we have simulated adsorption at very low coverages, the adsorbate-adsorbate interactions can be expected to be negligible. Molecular creation attempts were made at random points within the accessible portion of the zeolite lattice with the criterion that there be no overlapping sites (i.e., creations which resulted in interaction sites which were closer than 136PDF Image | PSA USING SUPERIOR ADSORBENTS
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