Hydrogen storage in sH hydrates: A Monte Carlo study

Papadimitriou, NI; Tsimpanogiannis, IN; Peters, CJ; Papaioannou, ATh; Stubos, AK

dc.contributor.author	Papadimitriou, NI	en
dc.contributor.author	Tsimpanogiannis, IN	en
dc.contributor.author	Peters, CJ	en
dc.contributor.author	Papaioannou, ATh	en
dc.contributor.author	Stubos, AK	en
dc.date.accessioned	2014-03-01T01:28:38Z
dc.date.available	2014-03-01T01:28:38Z
dc.date.issued	2008	en
dc.identifier.issn	1520-6106	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/18889
dc.subject.classification	Chemistry, Physical	en
dc.subject.other	Hydrates	en
dc.subject.other	Hydrogen	en
dc.subject.other	Hydrogen storage	en
dc.subject.other	Monte Carlo methods	en
dc.subject.other	Organic polymers	en
dc.subject.other	Binary hydrates	en
dc.subject.other	Grand Canonical Monte Carlo simulations	en
dc.subject.other	Methyl cyclohexanes	en
dc.subject.other	Monte Carlo studies	en
dc.subject.other	Storage capacities	en
dc.subject.other	Upper limits	en
dc.subject.other	Hydration	en
dc.title	Hydrogen storage in sH hydrates: A Monte Carlo study	en
heal.type	journalArticle	en
heal.identifier.primary	10.1021/jp805906c	en
heal.identifier.secondary	http://dx.doi.org/10.1021/jp805906c	en
heal.language	English	en
heal.publicationDate	2008	en
heal.abstract	Grand canonical Monte Carlo simulations are performed to evaluate the hydrogen-storage capacity of the recently discovered hydrogen hydrates of the sH type, at 274 K and up to 500 MPa. First, the pure H2 hydrate is investigated in order to determine the upper limit of H2 content in sH hydrates. It is found that the storage capacity of the hypothetical pure H2 hydrate could reach 3.6 wt % at 500 MPa. Depending on pressure, the large cavity of this hydrate can accommodate up to eight H2 molecules, while the small and medium ones are singly occupied even at pressures as high as 500 MPa. Next, the binary H2-methylcyclohexane sH hydrate is examined. In this case, the small and medium cavities are again singly occupied, resulting in a maximum H2 uptake of 1.4 wt %. Finally, the results from simulations on pure H2 and binary hydrates are utilized to investigate the potential of H2 storage in sH hydrates where the promoter molecules occupy the medium instead of the large cavities. © 2008 American Chemical Society.	en
heal.publisher	AMER CHEMICAL SOC	en
heal.journalName	Journal of Physical Chemistry B	en
dc.identifier.doi	10.1021/jp805906c	en
dc.identifier.isi	ISI:000260675800016	en
dc.identifier.volume	112	en
dc.identifier.issue	45	en
dc.identifier.spage	14206	en
dc.identifier.epage	14211	en