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half the sum of the van der Waal’s radii of the two sites were rejected). Displacement and rotation of molecules were also performed with the same rejection criterion. For non-overlapping sites, the change in the potential energy accompanying the new conformation was calculated and subsequently accepted or rejected in accordance with standard acceptance probabilities.18,26 The Lennard-Jones potential for the adsorbate-zeolite interactions and both the Lennard-Jones and Coulombic terms of the adsorbate-adsorbate interactions were calculated using a mimimum image convention26 with a interaction cut-off distance of 12 Å. The Coulombic term for the adsorbate-zeolite interaction was evaluated using the Ewald summation method.26 Results and Discussion The unit cell of Li-LSX produced by the aforementioned procedure was characterized by a variety of techniques. The unit cell was compositionally characterized using neutron activation analysis and ICP/MS. The water content for fully hydrated Li-LSX was determined measuring the weight loss upon vacuum dehydration at 723 K for 24 hours. From this data, the unit cell of the material was approximated as Li96(AlO2)96(SiO2)96•366H2O. We initially attempted to simulate the adsorption of N2, O2, and Ar in fully dehydrated Li-LSX. Adsorption isotherms were measured, at 298K, for each of these gases, after dehydration at 723 K for at least 24 hours. We then ran the Monte Carlo simulation, as described earlier, for adsorption under the same conditions. The results are given in Figure 2 and agreement was quite good. 137PDF Image | PSA USING SUPERIOR ADSORBENTS
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