Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5788887 | Science Bulletin | 2016 | 7 Pages |
Abstract
We examine the high density limit of the adsorption isotherms of hydrogen on MOF-5. The isotherms are calculated using quantum GCMC simulations over the pressure range: 0-150Â atm (1Â atm = 1.01325 Ã 105Â Pa) in the subcritical and supercritical state at 30, 50, 77, 113, 196 and 296Â K. The fluid phase density in the pores for each temperature is calculated and shown to reach values higher than normal liquid density. The fluid phase density obtained at 30Â K is observed to correspond to a highly compressed liquid. The radial distribution function of the adsorbed phase at 30 and 50Â K are calculated. The adsorption isotherms are compared with available experimental data at 30, 50, 77 and 298Â K.
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Chemistry
Chemistry (General)
Authors
David Durette, Pierre Bénard, Renju Zacharia, Richard Chahine,