Transport diffusivity of N2 and CO2 in silicalite: Coherent quasielastic neutron scattering measurements and molecular dynamics simulations

Papadopoulos, GK; Jobic, H; Theodorou, DN

dc.contributor.author	Papadopoulos, GK	en
dc.contributor.author	Jobic, H	en
dc.contributor.author	Theodorou, DN	en
dc.date.accessioned	2014-03-01T01:21:40Z
dc.date.available	2014-03-01T01:21:40Z
dc.date.issued	2004	en
dc.identifier.issn	1520-6106	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/16302
dc.subject	Molecular Dynamic Simulation	en
dc.subject	Neutron Scattering	en
dc.subject.classification	Chemistry, Physical	en
dc.subject.other	Coulomb potentials	en
dc.subject.other	Diffusivity	en
dc.subject.other	Isothermal sorption	en
dc.subject.other	Molecular dynamics (MD) simulation	en
dc.subject.other	Carbon dioxide	en
dc.subject.other	Computer simulation	en
dc.subject.other	Diffusion in gases	en
dc.subject.other	Functions	en
dc.subject.other	Monte Carlo methods	en
dc.subject.other	Neutron scattering	en
dc.subject.other	Nitrogen	en
dc.subject.other	Nuclear magnetic resonance	en
dc.subject.other	Sorption	en
dc.subject.other	Zeolites	en
dc.subject.other	Molecular dynamics	en
dc.title	Transport diffusivity of N2 and CO2 in silicalite: Coherent quasielastic neutron scattering measurements and molecular dynamics simulations	en
heal.type	journalArticle	en
heal.identifier.primary	10.1021/jp049265g	en
heal.identifier.secondary	http://dx.doi.org/10.1021/jp049265g	en
heal.language	English	en
heal.publicationDate	2004	en
heal.abstract	A direct comparison of experimental measurements (coherent quasielastic neutron scattering) and simulation (molecular dynamics) is carried out for the first time to investigate the concentration dependence of transport diffusivity of nitrogen and carbon dioxide in silicalite-1. Theoretical elaboration of the simulation results on the basis of the quasichemical mean field approximation and a model of surface diffusion due to D. A. Reed and G. Ehrlich (Surf. Sci. 1981, 102, 588) leads to the conclusion that the corrected (Darken) diffusivity Do can exhibit significant dependence on the loading theta of the sorbed phase, varying with the strength of interactions between the sorbate molecules. As a consequence of sorbate-sorbate interactions being considerably more attractive in CO2/silicalite-1 than in N-2/silicalite-1, D-0(theta) is a decreasing function in CO2/silicalite-1 but displays a weak maximum in N-2/silicalite-1.	en
heal.publisher	AMER CHEMICAL SOC	en
heal.journalName	Journal of Physical Chemistry B	en
dc.identifier.doi	10.1021/jp049265g	en
dc.identifier.isi	ISI:000223430800022	en
dc.identifier.volume	108	en
dc.identifier.issue	34	en
dc.identifier.spage	12748	en
dc.identifier.epage	12756	en