Diffusion of Branched and Linear C6-Alkanes in the MIL-47(V) Metal-Organic Framework.

被引：9
|
作者：
Rives, Sebastien [1 ,2 ,3 ]
Jobic, Herve [2 ]
Ollivier, Jacques
Yang, Ke [1 ]
Devic, Thomas [4 ]
Serre, Christian [4 ]
Maurin, Guillaume [1 ]
机构：
[1] Univ Montpellier 2, CNRS, UMR 5253, Inst Charles Gerhardt Montpellier, F-34095 Montpellier 05, France
[2] Univ Lyon 1, CNRS, UMR 5256, Inst Rech Catalyse & Environm Lyon, F-69626 Villeurbanne, France
[3] Inst Max Von Laue Paul Langevin, F-38042 Grenoble, France
[4] Univ Versailles St Quentinen En Yvelines, CNRS, UMR 8180, Inst Lavoisier, F-78035 Versailles, France
来源：
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN | 2013年 / 82卷
关键词：
diffusion; hexane isomers; MOF; MIL-47(V); QENS; Molecular Dynamics; MOLECULAR-DYNAMICS SIMULATIONS; ELASTIC NEUTRON-SCATTERING; UNITED-ATOM DESCRIPTION; MONTE-CARLO-SIMULATION; CHAIN N-ALKANES; FORCE-FIELD; HYDROCARBON SEPARATIONS; TRANSFERABLE POTENTIALS; PHASE-EQUILIBRIA; CYCLIC PARAFFINS;
D O I：
10.7566/JPSJS.82SA.SA005
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
The self-diffusion of hexane isomers in MIL-47(V) has been investigated by combining quasi-elastic neutron scattering (QENS) and molecular dynamics (MD) simulations. Experimentally, the diffusivity of n-hexane is found to be larger than the one of 3-methylpentane. MD simulations bring further insight into the microscopic diffusion mechanism in play confirming that diffusion proceeds via a jump sequence, as observed by QENS.
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页数：13
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