Probing cooperative jump-diffusion in zeolites: Neutron spin-echo measurements and molecular dynamics simulations of benzene in NaX

Hervé Jobic; Harikrishnan Ramanan; Scott M. Auerbach; Michael Tsapatsis; Peter Fouquet

doi:10.1016/j.micromeso.2005.11.006

Probing cooperative jump-diffusion in zeolites: Neutron spin-echo measurements and molecular dynamics simulations of benzene in NaX

Hervé Jobic, Harikrishnan Ramanan, Scott M. Auerbach, Michael Tsapatsis, Peter Fouquet

Chemical Engineering and Materials Science

Research output: Contribution to journal › Article › peer-review

14 Scopus citations

Abstract

We report neutron spin-echo measurements of transport diffusivities for perdeuterated benzene in NaX zeolite. Corrected diffusivities from these neutron measurements were obtained for comparison with recently reported molecular dynamics simulations. Experimental diffusivities were measured with benzene loadings of 1, 2, 3 and 4.5 molecules per NaX cage, and at 300, 350 and 400 K. Both corrected and transport diffusivities increase from 1 to 3 molecules per cage, then decrease sharply to 4.5 molecules per cage. The comparison between experiment and simulation shows remarkably good agreement in both the loading dependence and in the overall magnitudes of the corrected diffusivities, with values mostly in the range 10^-12-10 ^-11 m² s^-1.

Original language	English (US)
Pages (from-to)	307-313
Number of pages	7
Journal	Microporous and Mesoporous Materials
Volume	90
Issue number	1-3 SPEC. ISS.
DOIs	https://doi.org/10.1016/j.micromeso.2005.11.006
State	Published - Mar 20 2006

Bibliographical note

Funding Information:
H.R., M.T. and S.M.A. acknowledge generous support from Raul Miranda at the Department of Energy under Grant number DE-FG02-94ER14485, the National Science Foundation (NSF CTS-0091406) and the National Environmental Technology Institute (NETI), for supporting research on diffusion in zeolites. H.J. thanks the Institut Laue-Langevin, Grenoble, France, for the allocated beam time.

Keywords

Benzene
Diffusion
MD simulations
NaX
Neutron spin-echo

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title = "Probing cooperative jump-diffusion in zeolites: Neutron spin-echo measurements and molecular dynamics simulations of benzene in NaX",

abstract = "We report neutron spin-echo measurements of transport diffusivities for perdeuterated benzene in NaX zeolite. Corrected diffusivities from these neutron measurements were obtained for comparison with recently reported molecular dynamics simulations. Experimental diffusivities were measured with benzene loadings of 1, 2, 3 and 4.5 molecules per NaX cage, and at 300, 350 and 400 K. Both corrected and transport diffusivities increase from 1 to 3 molecules per cage, then decrease sharply to 4.5 molecules per cage. The comparison between experiment and simulation shows remarkably good agreement in both the loading dependence and in the overall magnitudes of the corrected diffusivities, with values mostly in the range 10-12-10 -11 m2 s-1.",

keywords = "Benzene, Diffusion, MD simulations, NaX, Neutron spin-echo",

author = "Herv{\'e} Jobic and Harikrishnan Ramanan and Auerbach, {Scott M.} and Michael Tsapatsis and Peter Fouquet",

note = "Funding Information: H.R., M.T. and S.M.A. acknowledge generous support from Raul Miranda at the Department of Energy under Grant number DE-FG02-94ER14485, the National Science Foundation (NSF CTS-0091406) and the National Environmental Technology Institute (NETI), for supporting research on diffusion in zeolites. H.J. thanks the Institut Laue-Langevin, Grenoble, France, for the allocated beam time.",

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T1 - Probing cooperative jump-diffusion in zeolites

T2 - Neutron spin-echo measurements and molecular dynamics simulations of benzene in NaX

AU - Jobic, Hervé

AU - Ramanan, Harikrishnan

AU - Auerbach, Scott M.

AU - Tsapatsis, Michael

AU - Fouquet, Peter

N1 - Funding Information: H.R., M.T. and S.M.A. acknowledge generous support from Raul Miranda at the Department of Energy under Grant number DE-FG02-94ER14485, the National Science Foundation (NSF CTS-0091406) and the National Environmental Technology Institute (NETI), for supporting research on diffusion in zeolites. H.J. thanks the Institut Laue-Langevin, Grenoble, France, for the allocated beam time.

PY - 2006/3/20

Y1 - 2006/3/20

N2 - We report neutron spin-echo measurements of transport diffusivities for perdeuterated benzene in NaX zeolite. Corrected diffusivities from these neutron measurements were obtained for comparison with recently reported molecular dynamics simulations. Experimental diffusivities were measured with benzene loadings of 1, 2, 3 and 4.5 molecules per NaX cage, and at 300, 350 and 400 K. Both corrected and transport diffusivities increase from 1 to 3 molecules per cage, then decrease sharply to 4.5 molecules per cage. The comparison between experiment and simulation shows remarkably good agreement in both the loading dependence and in the overall magnitudes of the corrected diffusivities, with values mostly in the range 10-12-10 -11 m2 s-1.

AB - We report neutron spin-echo measurements of transport diffusivities for perdeuterated benzene in NaX zeolite. Corrected diffusivities from these neutron measurements were obtained for comparison with recently reported molecular dynamics simulations. Experimental diffusivities were measured with benzene loadings of 1, 2, 3 and 4.5 molecules per NaX cage, and at 300, 350 and 400 K. Both corrected and transport diffusivities increase from 1 to 3 molecules per cage, then decrease sharply to 4.5 molecules per cage. The comparison between experiment and simulation shows remarkably good agreement in both the loading dependence and in the overall magnitudes of the corrected diffusivities, with values mostly in the range 10-12-10 -11 m2 s-1.

KW - Benzene

KW - Diffusion

KW - MD simulations

KW - NaX

KW - Neutron spin-echo

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JO - Microporous and Mesoporous Materials

JF - Microporous and Mesoporous Materials

IS - 1-3 SPEC. ISS.

ER -

Probing cooperative jump-diffusion in zeolites: Neutron spin-echo measurements and molecular dynamics simulations of benzene in NaX

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