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Rives, S., Jobic, H., Ragon, F., Devic, T., Serre, C., Ferey, G., Ollivier, J. & Maurin, G. (2012) Diffusion of long chain n-alkanes in the metal-organic framework MIL-47(V): A combination of neutron scattering experiments and molecular dynamics simulations. MICROPOROUS AND MESOPOROUS MATERIALS, 164 259–265. 
Added by: Richard Baschera (2017-03-01 08:48:22)
Type de référence: Article
DOI: {10.1016/j.micromeso.2012.06.056}
Numéro d'identification (ISBN etc.): {1387-1811}
Clé BibTeX: Rives{2012}
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Catégories: HORSIMN
Créateurs: Devic, Ferey, Jobic, Maurin, Ollivier, Ragon, Rives, Serre
Consultations : 9/340
Indice de consultation : 2%
Indice de popularité : 0.5%
{The self-diffusion of long chain n-alkanes in the metal-organic framework MIL-47(V) has been investigated by combining quasi-elastic neutron scattering (QENS) and molecular dynamics (MD) simulations. The experimental diffusivities, which are about one order of magnitude higher than in the zeolite silicalite, show a non-monotonous decrease with increasing chain length. Further, the activation energies for diffusion of C-9-C-16 are lower than in silicalite, indicating less conformational changes in this 1D-channel type MOF compared with the zeolite. MD simulations bring further insights into the microscopic diffusion mechanism in play confirming that diffusion proceeds via a jump sequence as suggested experimentally. (C) 2012 Elsevier Inc. All rights reserved.}
Added by: Richard Baschera  
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