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to interact with these atmospheric gases of interest are also the ones most likely to interact with residual water. So, while the zeolite can contain more than 250 H2O molecules in each unit cell, it only takes 32 molecules to significantly diminish the adsorptive capacity of the Li-LSX zeolite. Because of this observed phenomenon, we proceeded with our Monte Carlo simulation in the following way. In what will be referred to as simulation-1, we initially loaded the Li-LSX model with a fixed number of water molecules. For simulations where the loaded water was fewer than 32 molecules per unit cell, the “blocking atom” was kept at a diameter of 4 Å. This prevented any water molecules from entering the beta-cage and ensured coordination with the 32 available SIII lithium cations. For water loadings above 32 per unit cell, the “blocking atom” diameter was reduced to 0.1 Å to allow residual water to enter the beta cage. After the desired 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 but with the “blocking atom” diameter set again to 4 Å. The L-J parameters were the same as those used for the simulations of the fully dehydrated Li-LSX. Figures 5–7 show the results of these simulations (shown as N2-sim1, O2-sim1, and Ar-sim1 in Figures 5, 6 and 7 respectively). The results predict a higher adsorption than that of the experimental data. Because of this, we adjusted the L-J parameters to better fit the N2 adsorption data. The adjusted L-J parameters are given in Table 2. The results of this second simulation, referred to as simulation-2, are also shown in Figures 5-7 (shown as N2-sim2, O2-sim2, and Ar-sim2 in Figures 5, 6 and 7 respectively). In this simulation, the L-J parameters for Li+ were adjusted to fit the experimental data for N2 adsorption at 298K and 100 kPa. 140PDF Image | PSA USING SUPERIOR ADSORBENTS
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