Translational and rotational dynamics of methane in ZSM-5 zeolite: A quasi-elastic neutron scattering study

Jobic, H.; Bée, M.; Kearley, Gordon J.

doi:10.1016/0144-2449(89)90077-8

Cited by 72 publications

(50 citation statements)

References 29 publications

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“…The fact that the isobutane data were better correlated with the crystal width rather than the effective crystal diameter is apparently caused by the anisotropic nature of the silicalite Paravar and Hayhurst, 1983Chiang et al, 1984bCaro et al, 1985Bulow et al, 1986aHayhurst and Paravar, 1988Eic and Ruthven, 1989Jobic et al, 1989Shen et al, 1990Hufton and Danner, 1991Jobic et al, 1992aJobic et al, 1992b channel network. The two continuous channels in silicalite run along the x and y directions: to move in the z direction an adsorbate must alternatively travel along both channel systems.…”

Section: Interpretation Of Experimental Resultsmentioning

confidence: 87%

“…Emphasis has also been placed on the behavior of lighter alkanes in silicalite. Diffusion coefficients have been measured via concentration pulse (Chiang et al, 1984) and tracer pulse chromatography (TPC; Hufton and Danner, 1991) with small commercial crystals, PFG-NMR (Caro et al, 1985;Karger et al, 1986), QENS (Jobic et al, 1989(Jobic et al, , 1992, the frequency response method (Bulow et al, 1986a;, sorption uptake (Bulow et al, 1986a,b), the membrane technique (Paravar and Hayhurst, 1983;Hayhurst and Paravar, 1988), and ZLC (Eic and Ruthven, 1989). Comparison of these data for a given adsorbate (such as propane) shows discrepancies of up to six orders of magnitude!…”

Section: Introductionmentioning

confidence: 99%

“…The quasi-elastic neutron scattering technique (QENS) is another microscopic experiment which can be used to determine micropore diffusion coefficients (Jobic et al, 1989(Jobic et al, ,1992. AS in the NMR method, only adsorbates with rather high selfdiffusion coefficients can be analyzed.…”

Section: Introductionmentioning

confidence: 99%

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Chromatographic study of alkanes in silicalite: Transport properties

Hufton

Danner

1993

AIChE Journal

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Section: Interpretation Of Experimental Resultsmentioning

confidence: 87%

Section: Introductionmentioning

confidence: 99%

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Chromatographic study of alkanes in silicalite: Transport properties

Hufton

Danner

1993

AIChE Journal

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“…12 For ethane, a less isotropic model, in which the molecules perform continuous rotational diffusion about the main molecular axis, is more adapted; this model was used in the case of ethane adsorption in ZSM-5. 13 The most interesting part is the translational scattering function.…”

Section: Theory Of Neutron Scatteringmentioning

confidence: 99%

Unidirectional and Single-File Diffusion of Molecules in One-Dimensional Channel Systems. A Quasi-Elastic Neutron Scattering Study

et al. 1997

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Translational diffusion of molecules in one-dimensional channel systems has been measured by quasi-elastic neutron scattering. The scattering function for a single-file diffusion model has been derived in order to differentiate this transport model from normal 1D diffusion. In the AlPO 4 -5 structure, ordinary 1D diffusion is observed for methane and ethane, whatever the loading, which indicates that the molecules are able to pass each other. The diffusion coefficients for both molecules are on the order of 10 -9 m 2 s -1 . On the other hand, a quite different regime is obtained by varying cyclopropane concentration in the same structure. At low loading, normal 1D diffusion is observed because the molecules can be considered as isolated, but at higher concentration cyclopropane is found to follow single-file diffusion. However, the mobility is too small to be determined. In the less open channel system of ZSM-48, ordinary 1D diffusion is found for small methane concentration, the diffusion coefficient being 2.5 × 10 -9 m 2 s -1 , at 155 K. At medium loading, single-file diffusion is observed with a mobility factor of 2 × 10 -12 m 2 s -1/2 . This is the first time that this technique has provided experimental evidence of single-file diffusion in zeolites.

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“…There exists a large body of theoretical [2][3][4][5][6] and experimental [7][8][9][10][11][12][13][14] work that investigates the diffusion properties of small alkanes in zeolites. Simulations are generally performed with either Molecular Dynamics (MD) or Monte Carlo (MC) methods [15], both of which give calculated diffusivities that agree well with each other, although the MC methods, not having a true time dependence, rely on transition state theory for rate constants.…”

mentioning

confidence: 99%

Beyond the Classical Transport Laws of Electrochemistry: New Microscopic Approach to Ionic Conductance and Viscosity

Chandra

Bagchi

2000

J. Phys. Chem. B

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We present the results of molecular dynamics simulations of n-butane and isobutane in silicalite. We begin with a comparison of the bulk adsorption and diffusion properties for two different parameterizations of the interaction potential between the hydrocarbon species, both of which have been shown to reproduce experimental gas-liquid coexistence curves. We examine diffusion as a function of the loading of the zeolite, as well as the temperature dependence of the diffusion constant at loading and for infinite dilution. We continue with simulations in which interfaces are formed between single component gases and the zeolite. After reaching equilibrium, we examine the dynamics of exchange between the bulk gas and the zeolite. Finally, we calculate the permeability of the zeolite for n-butane and isobutane as a function of pressure. Our simulations are performed for a number of different gas temperatures and pressures, covering a wide range of state points.1

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Translational and rotational dynamics of methane in ZSM-5 zeolite: A quasi-elastic neutron scattering study

Cited by 72 publications

References 29 publications

Chromatographic study of alkanes in silicalite: Transport properties

Chromatographic study of alkanes in silicalite: Transport properties

Unidirectional and Single-File Diffusion of Molecules in One-Dimensional Channel Systems. A Quasi-Elastic Neutron Scattering Study

Beyond the Classical Transport Laws of Electrochemistry: New Microscopic Approach to Ionic Conductance and Viscosity

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