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Issue 24, 2010
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Adsorption of light hydrocarbons in the flexible MIL-53(Cr) and rigid MIL-47(V) metal–organic frameworks: a combination of molecular simulations and microcalorimetry/gravimetry measurements

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Abstract

The adsorption of short linear alkanes has been explored in the highly flexible MIL-53(Cr) porous metal–organic framework by means of molecular simulations based on configurational bias grand canonical Monte Carlo. The unusual shape of the adsorption isotherms with the existence of steps has been successfully modelled by creating a (narrow pore, large pore) phase mixture domain, the composition of which varies with pressure. A further step consisted of combining our computational approach with several experimental tools including microcalorimetry, gravimetry and in situ X-ray diffraction, to fully characterize the adsorption behaviour of the isostructural MIL-47(V) rigid MOF, i.e. the preferential arrangement of each type of alkane inside the pores and the resulting interaction energy. Finally, relationships are established between the adsorption enthalpies and both alkyl chain length and polarisability of the alkanes that can be further utilised to predict the energetics of the adsorption process for longer alkane chains.

Graphical abstract: Adsorption of light hydrocarbons in the flexible MIL-53(Cr) and rigid MIL-47(V) metal–organic frameworks: a combination of molecular simulations and microcalorimetry/gravimetry measurements

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Article information


Submitted
18 Jan 2010
Accepted
21 Apr 2010
First published
07 May 2010

Phys. Chem. Chem. Phys., 2010,12, 6428-6437
Article type
Paper

Adsorption of light hydrocarbons in the flexible MIL-53(Cr) and rigid MIL-47(V) metal–organic frameworks: a combination of molecular simulations and microcalorimetry/gravimetry measurements

N. Rosenbach Jr, A. Ghoufi, I. Déroche, P. L. Llewellyn, T. Devic, S. Bourrelly, C. Serre, G. Férey and G. Maurin, Phys. Chem. Chem. Phys., 2010, 12, 6428
DOI: 10.1039/C001173H

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