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Evaluation of the hydrogen-storage capacity of pure H2 and binary H2-THF hydrates with Monte Carlo simulations

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dc.contributor.author Papadimitriou, NI en
dc.contributor.author Tsimpanogiannis, IN en
dc.contributor.author Papaioannou, ATh en
dc.contributor.author Stubos, AK en
dc.date.accessioned 2014-03-01T01:28:20Z
dc.date.available 2014-03-01T01:28:20Z
dc.date.issued 2008 en
dc.identifier.issn 1932-7447 en
dc.identifier.uri http://hdl.handle.net/123456789/18806
dc.subject.classification Chemistry, Physical en
dc.subject.classification Nanoscience & Nanotechnology en
dc.subject.classification Materials Science, Multidisciplinary en
dc.subject.other Hydrogen en
dc.subject.other Monte Carlo methods en
dc.subject.other Nonmetals en
dc.subject.other Grand canonical Monte Carlo simulations en
dc.subject.other Hydrogen storage capacities en
dc.subject.other Hydrogen storage en
dc.title Evaluation of the hydrogen-storage capacity of pure H2 and binary H2-THF hydrates with Monte Carlo simulations en
heal.type journalArticle en
heal.identifier.primary 10.1021/jp074706s en
heal.identifier.secondary http://dx.doi.org/10.1021/jp074706s en
heal.language English en
heal.publicationDate 2008 en
heal.abstract Grand Canonical Monte Carlo simulations are employed to investigate the hydrogen-storage capacity of pure H2 and binary H2-THF hydrates (both of them are of sil type) at various temperatures, pressures, and THF concentrations. It is found that the storage capacity of pure H2 hydrate could reach 3.0 wt % only at pressures above 380 MPa (at 274 K). Depending on the pressure, the large cavities of this hydrate can accommodate up to four H2 molecules, whereas the small ones are singly occupied even at pressures as high as 450 MPa. For the binary H2-THF hydrate, all large cavities are found to be occupied by a single THF molecule, independent of the THF concentration in the initial solution in a wide range of conditions, with no hydrogen molecules entering the large cavities. Likewise, in the pure H2 hydrate, small cavities are found to be singly occupied over the entire pressure range considered (1-350 MPa). The H2 storage capacity of the binary H2-THF hydrate, at temperatures close to ambient, is estimated to be lower than 1.1 wt %. © 2008 American Chemical Society. en
heal.publisher AMER CHEMICAL SOC en
heal.journalName Journal of Physical Chemistry C en
dc.identifier.doi 10.1021/jp074706s en
dc.identifier.isi ISI:000257335300051 en
dc.identifier.volume 112 en
dc.identifier.issue 27 en
dc.identifier.spage 10294 en
dc.identifier.epage 10302 en


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