Diffusivities of CO2 and N2 in silicalite, comparison between quasi-elastic neutron scattering and molecular simulations

Jobic, H; Makrodimitris, K; Papadopoulos, GK; Schober, H; Theodorou, DN

dc.contributor.author	Jobic, H	en
dc.contributor.author	Makrodimitris, K	en
dc.contributor.author	Papadopoulos, GK	en
dc.contributor.author	Schober, H	en
dc.contributor.author	Theodorou, DN	en
dc.date.accessioned	2014-03-01T02:42:36Z
dc.date.available	2014-03-01T02:42:36Z
dc.date.issued	2004	en
dc.identifier.issn	0167-2991	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/31053
dc.subject	CO2	en
dc.subject	Diffusion	en
dc.subject	MD simulations	en
dc.subject	N2	en
dc.subject	QENS	en
dc.subject	Silicalite	en
dc.subject.classification	Chemistry, Physical	en
dc.subject.other	carbon dioxide	en
dc.subject.other	nitrogen	en
dc.subject.other	silicalite	en
dc.subject.other	silicon dioxide	en
dc.subject.other	unclassified drug	en
dc.subject.other	zeolite	en
dc.subject.other	adsorption	en
dc.subject.other	conference paper	en
dc.subject.other	crystal	en
dc.subject.other	diffusion	en
dc.subject.other	energy	en
dc.subject.other	molecular dynamics	en
dc.subject.other	molecular interaction	en
dc.subject.other	molecular simulation	en
dc.subject.other	neutron scattering	en
dc.subject.other	simulation	en
dc.subject.other	temperature	en
dc.title	Diffusivities of CO2 and N2 in silicalite, comparison between quasi-elastic neutron scattering and molecular simulations	en
heal.type	conferenceItem	en
heal.identifier.primary	10.1016/S0167-2991(04)80746-8	en
heal.identifier.secondary	http://dx.doi.org/10.1016/S0167-2991(04)80746-8	en
heal.language	English	en
heal.publicationDate	2004	en
heal.abstract	The diffusion of nitrogen and carbon dioxide adsorbed in silicalite has been characterized by quasi-elastic neutron scattering (QENS) and molecular dynamics (MD) simulations. Single components were studied at various loadings and temperatures. Transport diffusivities of the two gases, as obtained experimentally and theoretically, are in good agreement. It is found by both techniques that the corrected diffusivities are not constant; they tend to increase for N-2 and decrease for CO2, with increasing occupancy. This is probably due to different intermolecular interactions. The activation energies for diffusion for N-2 and CO2, derived from QENS and simulations, are remarkably close.	en
heal.publisher	ELSEVIER SCIENCE BV	en
heal.journalName	Studies in Surface Science and Catalysis	en
heal.bookName	STUDIES IN SURFACE SCIENCE AND CATALYSIS	en
dc.identifier.doi	10.1016/S0167-2991(04)80746-8	en
dc.identifier.isi	ISI:000227357201124	en
dc.identifier.volume	154 B	en
dc.identifier.spage	2056	en
dc.identifier.epage	2061	en