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
作者： M. M. Koza , N. Ramsahye , C. J. Mota , C. Serre , G. Maurin
DOI: 10.1021/JP504900Q
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摘要: 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 molecular simulations. loading dependence self-diffusivity shows peculiarities, (i) a relatively rapid decrease Ds at low for ethane propane (ii) an unusual increase n-butane high loading, following decreasing profile up to intermediate loading. These diffusion behaviors are analyzed structural flexibility solids upon alkane adsorption characterized measurements. A 1D-type evidenced all alkanes with jump sequence mainly ruled hydroxyl groups present surface MOF pore wall. This global translational motion associated rotational that differs according nature alkane: whereas follows uniaxial displacements, ran...
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