Influence of Framework Flexibility on the Adsorption Properties of Hydrocarbons in the Zeolite Silicalite

Vlugt, Thijs J. H.; Schenk, Merijn

doi:10.1021/jp0263931

Cited by 202 publications

(232 citation statements)

References 61 publications

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“…Each ͑10, 10͒ SWNT within the bundle has a diameter of 13.56 Å, and the carbon atoms were assumed to be rigid and frozen during simulation. Recent study of the adsorption of alkanes in MFI zeolite has revealed that the influence of framework flexibility is quite small, 98 and it is also expected to be so in this work for the low-energy focused equilibrium adsorption.…”

Section: Model and Potentialmentioning

confidence: 88%

Adsorption and separation of linear and branched alkanes on carbon nanotube bundles from configurational-bias Monte Carlo simulation

et al. 2005

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The adsorption and separation of linear ͑C 1 -nC 5 ͒ and branched ͑C 5 isomers͒ alkanes on single-walled carbon nanotube bundles at 300 K have been studied using configurational-bias Monte Carlo simulation. For pure linear alkanes, the limiting adsorption properties at zero coverage exhibit a linear relation with the alkane carbon number; the long alkane is more adsorbed at low pressures, but the reverse is found for the short alkane at high pressures. For pure branched alkanes, the linear isomer adsorbs to a greater extent than its branched counterpart. For a five-component mixture of C 1 -nC 5 linear alkanes, the long alkane adsorption first increases and then decreases with increasing pressure, but the short alkane adsorption continues increasing and progressively replaces the long alkane at high pressures due to the size entropy effect. All the linear alkanes adsorb into the internal annular sites with preferred alignment parallel to the nanotube axis on a bundle with a gap of 3.2 Å, and also intercalate the interstitial channels in a bundle with a gap of 4.2 Å. For a three-component mixture of C 5 isomers, the adsorption of each isomer increases with increasing pressure until saturation, though nC 5 increases more rapidly with pressure and is preferentially adsorbed due to the configurational entropy effect. All the C 5 isomers adsorb into the internal annular sites on a bundle with a gap of 3.2 Å, but only nC 5 also intercalates the interstitial channels on a bundle with a gap of 4.2 Å. This work suggests the possibility of separating alkane mixtures based on differences in either size or configuration, as a consequence of competitive adsorption on the carbon nanotube bundles.

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Section: Model and Potentialmentioning

confidence: 88%

Adsorption and separation of linear and branched alkanes on carbon nanotube bundles from configurational-bias Monte Carlo simulation

et al. 2005

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“…For molecules that do not have a tight fit in the zeolite framework, the assumption of a rigid zeolite appears to be very reasonable. Indeed, Vlugt and Schenk 215 systematically investigated the effect of flexibility of the zeolite on the adsorption of hexane in MFI and only at high loading could an effect be observed. Of course, a real zeolite is flexible and it might be possible to demonstrate the limitations of the assumed rigidity also for the case of linear alkanes.…”

Section: Flexible Latticementioning

confidence: 99%

Molecular Simulations of Zeolites: Adsorption, Diffusion, and Shape Selectivity

2008

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“…In our simulations, the zeolites are considered rigid as framework flexibility only results in very small deviations of adsorption properties [45]. For MFI-type zeolite however, a phase transition of the zeolite framework may occur upon Ar adsorption [46,47,48,49,50].…”

Section: Ar Physisorptionmentioning

confidence: 99%