Diffusion of Light Hydrocarbons in the Flexible MIL-53(Cr) Metal-Organic Framework: A Combination of Quasi-Elastic Neutron Scattering Experiments and Molecular Dynamics Simulations - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Physical Chemistry C Année : 2014

Diffusion of Light Hydrocarbons in the Flexible MIL-53(Cr) Metal-Organic Framework: A Combination of Quasi-Elastic Neutron Scattering Experiments and Molecular Dynamics Simulations

Résumé

The dynamics of light hydrocarbons, including ethane, propane, and n-butane, is explored in the highly flexible metal-organic framework MIL-53(Cr) by combining quasi-elastic neutron scattering measurements and molecular dynamics simulations. The loading dependence of the self-diffusivity shows peculiarities, including (i) a relatively rapid decrease of D-s at low loading for ethane and propane and (ii) an unusual increase of D-s for n-butane at high loading, following a decreasing profile up to intermediate loading. These diffusion behaviors are analyzed in light of the structural flexibility of the solids upon alkane adsorption characterized by the neutron measurements. A 1D-type diffusion is evidenced for all alkanes with a jump sequence mainly ruled by the hydroxyl groups present at the surface of the MOF pore wall. This global translational motion is associated with a rotational dynamics that differs according to the nature of the alkane: whereas n-butane follows uniaxial displacements, ethane shows random rotational reorientation.
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Dates et versions

hal-01063251 , version 1 (11-09-2014)

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N. Rosenbach, H. Jobic, Aziz Ghoufi, T. Devic, M. M. Koza, et al.. Diffusion of Light Hydrocarbons in the Flexible MIL-53(Cr) Metal-Organic Framework: A Combination of Quasi-Elastic Neutron Scattering Experiments and Molecular Dynamics Simulations. Journal of Physical Chemistry C, 2014, 118 (26), pp.14471-14477. ⟨10.1021/jp504900q⟩. ⟨hal-01063251⟩
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