Quasi-elastic neutron scattering and molecular dynamics simulation as complementary techniques for studying diffusion in zeolites

Jobic, H; Theodorou, DN

dc.contributor.author	Jobic, H	en
dc.contributor.author	Theodorou, DN	en
dc.date.accessioned	2014-03-01T11:44:45Z
dc.date.available	2014-03-01T11:44:45Z
dc.date.issued	2007	en
dc.identifier.issn	1387-1811	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/37147
dc.subject	Alkanes	en
dc.subject	Carbon dioxide	en
dc.subject	Corrected diffusivity	en
dc.subject	Molecular dynamics simulation	en
dc.subject	Nitrogen	en
dc.subject	Quasi-elastic neutron scattering	en
dc.subject	Self-diffusivity	en
dc.subject	Silicalite-1	en
dc.subject	Transport diffusivity	en
dc.subject	Zeolites	en
dc.subject.classification	Chemistry, Applied	en
dc.subject.classification	Chemistry, Physical	en
dc.subject.classification	Nanoscience & Nanotechnology	en
dc.subject.classification	Materials Science, Multidisciplinary	en
dc.subject.other	Carbon dioxide	en
dc.subject.other	Computer simulation	en
dc.subject.other	Diffusion	en
dc.subject.other	Molecular dynamics	en
dc.subject.other	Nitrogen	en
dc.subject.other	Paraffins	en
dc.subject.other	Zeolites	en
dc.subject.other	Molecular dynamics simulation	en
dc.subject.other	Quasi-elastic neutron scattering	en
dc.subject.other	Transport diffusivity	en
dc.subject.other	Neutron scattering	en
dc.subject.other	Carbon dioxide	en
dc.subject.other	Computer simulation	en
dc.subject.other	Diffusion	en
dc.subject.other	Molecular dynamics	en
dc.subject.other	Neutron scattering	en
dc.subject.other	Nitrogen	en
dc.subject.other	Paraffins	en
dc.subject.other	Zeolites	en
dc.title	Quasi-elastic neutron scattering and molecular dynamics simulation as complementary techniques for studying diffusion in zeolites	en
heal.type	other	en
heal.identifier.primary	10.1016/j.micromeso.2006.12.034	en
heal.identifier.secondary	http://dx.doi.org/10.1016/j.micromeso.2006.12.034	en
heal.language	English	en
heal.publicationDate	2007	en
heal.abstract	Quasi-elastic neutron scattering (QENS) and molecular dynamics (MD) simulations have enabled the quantitative study of molecular motion in pure and mixed fluids sorbed in zeolites over length scales of 0.1-100 nm and time scales of 10 fs-100 ns. After an introduction to the statistical mechanics of diffusion, this review describes the principles and practice of time-of-flight (TOF), backscattering (BS), and neutron spin-echo (NSE) measurements, as well as methods to analyze the results. A brief overview of MD simulations is provided, with emphasis on how to calculate QENS observables and how to detect signatures of local anisotropic translational dynamics within the inhomogeneous periodic force field of zeolite crystals. Illustrations of what can be learned from combined application of QENS and molecular simulation are provided from recent work on specific systems and problems: self-diffusion of n-alkanes UP to C-16 in MFI zeolites, self-diffusion of methane co-adsorbed with n-butane in silicalite-1, and transport diffusion of N-2 and CO2 in silicalite-1. (C) 2006 Elsevier Inc. All rights reserved.	en
heal.publisher	ELSEVIER SCIENCE BV	en
heal.journalName	Microporous and Mesoporous Materials	en
dc.identifier.doi	10.1016/j.micromeso.2006.12.034	en
dc.identifier.isi	ISI:000246727900002	en
dc.identifier.volume	102	en
dc.identifier.issue	1-3	en
dc.identifier.spage	21	en
dc.identifier.epage	50	en