Monte Carlo study of sII and sH argon hydrates with multiple occupancy of cages

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

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	2014-03-01T01:28:47Z
dc.date.available	2014-03-01T01:28:47Z
dc.date.issued	2008	en
dc.identifier.issn	0892-7022	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/18977
dc.subject	Argon clathrate hydrates	en
dc.subject	Gas hydrates	en
dc.subject	Monte Carlo	en
dc.subject	Multiple occupancy	en
dc.subject.classification	Chemistry, Physical	en
dc.subject.classification	Physics, Atomic, Molecular & Chemical	en
dc.subject.other	Argon	en
dc.subject.other	Hydration	en
dc.subject.other	Inert gases	en
dc.subject.other	Monte Carlo methods	en
dc.subject.other	Cage occupancies	en
dc.subject.other	Experimental datums	en
dc.subject.other	Grand Canonical Monte Carlo simulations	en
dc.subject.other	Molecular simulations	en
dc.subject.other	Monte Carlo	en
dc.subject.other	Monte Carlo studies	en
dc.subject.other	Multiple occupancies	en
dc.subject.other	Multiple occupancy	en
dc.subject.other	Gas hydrates	en
dc.title	Monte Carlo study of sII and sH argon hydrates with multiple occupancy of cages	en
heal.type	journalArticle	en
heal.identifier.primary	10.1080/08927020802101734	en
heal.identifier.secondary	http://dx.doi.org/10.1080/08927020802101734	en
heal.language	English	en
heal.publicationDate	2008	en
heal.abstract	A series of grand canonical Monte Carlo simulations are performed to investigate the argon uptake inside sII and sH argon hydrates at 274 K and pressures up to 700 MPa. Our results indicate that the small cavities of the sII argon hydrate, as well as the small and medium cavities of the sH hydrate are singly occupied without the observation of any multiple occupancy. On the other hand, the large cavities of the sII hydrate are found to be doubly occupied, and the large cavities of the sH hydrate are found to be filled with up to five argon molecules. The results from our simulations are in very good agreement with the available experimental data concerning cage occupancies and with similar results from other types of molecular simulations.	en
heal.publisher	TAYLOR & FRANCIS LTD	en
heal.journalName	Molecular Simulation	en
dc.identifier.doi	10.1080/08927020802101734	en
dc.identifier.isi	ISI:000261088400050	en
dc.identifier.volume	34	en
dc.identifier.issue	10-15	en
dc.identifier.spage	1311	en
dc.identifier.epage	1320	en