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where βi is an adjustable parameter characteristic of the adsorbate and αi and αj are the polarizabilities of the atoms of the adsorbate molecules and in the zeolite lattice respectively. The potential energy well depth, εij, is then written as α α ε=βi j (4) ij i4σ6 ij The L-J parameter, σij for the adsorbate-zeolite interaction is given by the mixing rule, σ +σ σ = i j (5) 2 The σj for the zeolite lattice are related to the van der Waals radii, Rj, of the respective ions by Rj =216σj (6) and εij is assumed to be a geometric combination of εi and εj, εij = (εiεj)0.5 (7) Some modification of these parameters was necessary to better fit our experimental data for adsorption of O2 and Ar in fully-dehydrated Li-LSX. The forcefield L-J parameters used in these simulations are given in Table 1. Existing Cerius2 models for all sorbates were used.22-25 In these existing models, the quadrupole moments for N2 (-1.2 x 10-26 e.s.u.) and O2 (-0.4 x 10-26 e.s.u.) were assigned by the use of three-site point charge models. The central point charge was given values of +0.810 and +0.224, with the outer neutralizing charges being fixed at -0.405 and -0.112 for N2 and O2 respectively. Another significant factor in adsorption simulation is the assignment of charges for the zeolite components. While Razmus and Hall were able to successfully predict single component adsorption isotherms, they were not able to correctly predict multi-component ij 135PDF Image | PSA USING SUPERIOR ADSORBENTS
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