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in the ASAP-2010 are accurate to <0.2% for the pressures up to 1 atm. The sample weights were obtained using a digital laboratory balance which is accurate to ± 0.01 g. Monte Carlo Simulation The Cerius2 suite of software (Molecular Simulations, Inc.), utilizing both the canonical ensemble (fixed loading) and grand canonical ensemble (fixed pressure) Monte Carlo statistical mechanics methods, was used in these simulations. The “crystal builder” module was used to first construct the Li-LSX model, and the “sorption” module was then used for the gas adsorption simulations. The simulations were performed on a Silicon Graphics Indigo2 workstation running IRIX v.6.5. Building the Li-LSX Model. The general structure of faujasite-type zeolite has been characterized; and while the possible locations of charge compensating cations are known, the precise locations and occupancies of these cations are usually not. Locating extraframework cations in zeolites has been the topic of numerous studies and is not a trivial endeavor. In this case, a Li-LSX model was built using structural data which was that given by Feurstein and Lobo from a characterization using Reitveld refinement of neutron diffraction patterns and solid-state NMR spectroscopy.21 Alternating Si and Al atoms assured obeyance of Lowenstein’s rule which forbids Al-O-Al bridges. The Li cations were located as follows: 32 cations at site I′ (opposite the hexagonal prism but located inside the cubooctahedron), 32 cations at site II (at the face of the single six-ring in the supercage), and 32 cations at site III (near the four-ring windows in the supercage). A 4 Å charge-free “blocking atom” was added in the center of each of the 8 cubooctahedron. This effectively prevents the Monte Carlo algorithm from locating 133PDF Image | PSA USING SUPERIOR ADSORBENTS
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