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AuthorDurette, David
AuthorBénard, Pierre
AuthorZacharia, Renju
AuthorChahine, Richard
Available date2021-03-25T08:55:17Z
Publication Date2016
Publication NameScience Bulletin
ResourceScopus
ISSN20959273
URIhttp://dx.doi.org/10.1007/s11434-016-1027-9
URIhttp://hdl.handle.net/10576/17993
AbstractWe 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: 0–150 atm (1 atm = 1.01325 × 105 Pa) in the subcritical and supercritical state at 30, 50, 77, 113, 196 and 296 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 30 K is observed to correspond to a highly compressed liquid. The radial distribution function of the adsorbed phase at 30 and 50 K are calculated. The adsorption isotherms are compared with available experimental data at 30, 50, 77 and 298 K.
SponsorWe acknowledge the support of Natural Sciences and Engineering Research Council of Canada, of the H2Can strategic network and the Centre québécois sur les matériaux fonctionnels (CQMF/Fonds de recherche du Québec-Nature et technologies). We also wish to thank the reviewers for extremely helpful comments.
Languageen
PublisherScience in China Press
SubjectHydrogen adsorption isotherms
Hydrogen energy applications
Hydrogen storage
Metal-organic frameworks
MOF-5
Path integral grand canonical Monte Carlo
Radial distribution function
TitleInvestigation of the hydrogen adsorbed density inside the pores of MOF-5 from path integral grand canonical Monte Carlo at supercritical and subcritical temperature
TypeArticle
Pagination594-600
Issue Number8
Volume Number61
dc.accessType Abstract Only


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