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Rosenbach Jr., N., Jobic, H., Ghoufi, A., Devic, T., Koza, M. M., Ramsahye, N., Mota, C. J., Serre, C. & Maurin, G. (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. JOURNAL OF PHYSICAL CHEMISTRY C, 118 14471–14477. 
Added by: Richard Baschera (2017-03-01 08:48:22)
Type de référence: Article
DOI: {10.1021/jp504900q}
Numéro d'identification (ISBN etc.): {1932-7447}
Clé BibTeX: RosenbachJr{2014}
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Catégories: HORSIMN
Créateurs: Devic, Ghoufi, Jobic, Koza, Maurin, Mota, Ramsahye, Rosenbach Jr., Serre
Collection: {JOURNAL OF PHYSICAL CHEMISTRY C}
Consultations : 7/338
Indice de consultation : 2%
Indice de popularité : 0.5%
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.}
Added by: Richard Baschera  
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