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adsorption sites which are actually sterically inaccessible to N2, O2 and Ar (i.e., any cation residing at sites I, I′, and II′). Simulation Details. A significant factor in the adsorption simulation is the selection of the forcefield (or potential energy model). The forcefield used in these simulations was a modified version of the Cerius2 Watanabe-Austin potential energy model.18,22 In this model, the total potential energy between the zeolite lattice and adsorbate molecules is written as the sum of the interaction between the adsorbate molecules and the zeolitic lattice oxygen and extraframework cations (AZ) and between adjacent adsorbate molecules (AA), UAA = UAZ + UAA (1) Both UAZ and UAA are written as sums of pairwise additive potentials, uij in the form σ 12 σ 6 qq u=4εij−ij+i j (2) ij ijr rr ij ijij where the first term is the familiar Lennard-Jones (L-J) 12-6 potential representing the repulsive and dispersive potential energies between sites “i” and “j”, and the second term represents the Coulombic interaction potential between point charges qi and qj of sites “i” and “j” separated by a distance rij .18 Following the work of Razmus and Hall,17 Watanabe et al. used an empirical approach to parameterize this forcefield specifically for adsorption of N2, O2, and Ar in type A and faujasite zeolites.18 as The dispersive part of the L-J 12-6 potential was written (3) αα u=−βi j dis i r6 ij 134PDF Image | PSA USING SUPERIOR ADSORBENTS
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