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Computational Investigation of Noble Gas Adsorption and Separation by Nanoporous Materials « Manual « Downloads

Date postedApril 9, 2012
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CategoriesManual, Sensing and Monitoring, Modeling and Analysis, Molecular Geochemistry


Molecular simulations are used to assess the ability of metal-organic framework (MOF) materials to store and separate noble gases. Specifically, grand canonical Monte Carlo simulation techniques are used to predict noble gas adsorption isotherms at room temperature. Experimental
trends of noble gas inflation curves of a Zn-based material (IRMOF-1) are matched by the simulation results. The simulations also predict that IRMOF-1 selectively adsorbs Xe atoms in Xe/Kr and Xe/Ar mixtures at total feed gas pressures of 1 bar (14.7 psia) and 10 bar (147 psia). Finally, simulations of a copper-based MOF (Cu-BTC) predict this material’s ability to selectively adsorb Xe and Kr atoms when present in trace amounts in atmospheric air samples.
These preliminary results suggest that Cu-BTC may be an ideal candidate for the preconcentration of noble gases from air samples. Additional simulations and experiments are
needed to determine the saturation limit of Cu-BTC for xenon, and whether any krypton atoms would remain in the Cu-BTC pores upon saturation.

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