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The L-J parameters were adjusted only for those zeolites which contained 32 or fewer water molecules per unit cell. This was done since the first 32 water molecules immediately interact with the 32 available SIII Li+, affecting the interaction of those cations with the adsorbate molecules. Subsequent loadings of water molecules which may enter the beta cages have much less or no effect on the adsorption of the atmospheric gases. Other approaches are also possible but are not attempted here. Since water has a strong dipole moment and is capable of strong hydrogen bonding with the framework oxygen, it is possible to alter the location of site III Li+ by water and consequently leads to other interactions. Further work is needed for identifying the precise structures of the zeolites with adsorbed water molecules. The L-J parameters were adjusted such that both the length parameter (σi) an the energy well depth (εi) for Li+ adsorbate interactions were increased, and with the adjusted parameters, the simulation is in fair agreement with the experimental data. 141PDF Image | PSA USING SUPERIOR ADSORBENTS
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