Simulation studies of methane, carbon dioxide, hydrogen and deuterium in ITQ-1 and NaX zeolites

Papadopoulos, GK; Theodorou, DN

dc.contributor.author	Papadopoulos, GK	en
dc.contributor.author	Theodorou, DN	en
dc.date.accessioned	2014-03-01T01:31:55Z
dc.date.available	2014-03-01T01:31:55Z
dc.date.issued	2009	en
dc.identifier.issn	0892-7022	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/19975
dc.subject	Carbon dioxide	en
dc.subject	Hydrogen	en
dc.subject	ITQ-1	en
dc.subject	Molecular dynamics	en
dc.subject	NaX	en
dc.subject.classification	Chemistry, Physical	en
dc.subject.classification	Physics, Atomic, Molecular & Chemical	en
dc.subject.other	Carbon dioxide	en
dc.subject.other	Deuterium	en
dc.subject.other	Diffusion	en
dc.subject.other	Hydrogen	en
dc.subject.other	Mean field theory	en
dc.subject.other	Methane	en
dc.subject.other	Molecular dynamics	en
dc.subject.other	Silicate minerals	en
dc.subject.other	Sorption	en
dc.subject.other	Statistical mechanics	en
dc.subject.other	Zeolites	en
dc.subject.other	Inhomogeneity	en
dc.subject.other	ITQ-1	en
dc.subject.other	Jump diffusion models	en
dc.subject.other	Maxwell-Stefan	en
dc.subject.other	Mean fields	en
dc.subject.other	Mesoscopic	en
dc.subject.other	NaX	en
dc.subject.other	NaX zeolites	en
dc.subject.other	Quasi chemicals	en
dc.subject.other	Self diffusivities	en
dc.subject.other	Simulation studies	en
dc.subject.other	Sorbate	en
dc.subject.other	Sorption dynamics	en
dc.subject.other	Sorption sites	en
dc.subject.other	Transport diffusivities	en
dc.subject.other	Dynamics	en
dc.title	Simulation studies of methane, carbon dioxide, hydrogen and deuterium in ITQ-1 and NaX zeolites	en
heal.type	journalArticle	en
heal.identifier.primary	10.1080/08927020802468380	en
heal.identifier.secondary	http://dx.doi.org/10.1080/08927020802468380	en
heal.language	English	en
heal.publicationDate	2009	en
heal.abstract	The sorption dynamics of methane, carbon dioxide, hydrogen and deuterium in digitally reconstructed frameworks of ITQ-1 and NaX zeolites were investigated via atomistic and mesoscopic computer simulations. The loading dependence of self-diffusivity proved to be affected by the energetic inhomogeneity of the sorption sites or/and their topology in the particular crystal. Collective (Maxwell-Stefan) and hence transport diffusivities are examined on the basis of sorbate-sorbate interactions via a jump diffusion model invoking quasi-chemical mean field theory.	en
heal.publisher	TAYLOR & FRANCIS LTD	en
heal.journalName	Molecular Simulation	en
dc.identifier.doi	10.1080/08927020802468380	en
dc.identifier.isi	ISI:000262644600010	en
dc.identifier.volume	35	en
dc.identifier.issue	1-2	en
dc.identifier.spage	79	en
dc.identifier.epage	89	en