Diffusion of long chain n-alkanes in the metal-organic framework MIL-47(V): A combination of neutron scattering experiments and molecular dynamics simulations

被引：32
|
作者：
Rives, S. [1 ,2 ]
Jobic, H. [1 ]
Ragon, F. [3 ]
Devic, T. [3 ]
Serre, C. [3 ]
Ferey, G. [3 ]
Ollivier, J. [4 ]
Maurin, G. [2 ]
机构：
[1] Univ Lyon 1, CNRS, Inst Rech Catalyse & Environm Lyon, F-69626 Villeurbanne, France
[2] Univ Montpellier 2, CNRS, ENSCM, Inst Charles Gerhardt Montpellier,UMR 5253,UM1, F-34095 Montpellier 05, France
[3] Univ Versailles, CNRS, Inst Lavoisier, UMR 8180, F-78035 Versailles, France
[4] Inst Max Von Laue Paul Langevin, F-38042 Grenoble, France
来源：
MICROPOROUS AND MESOPOROUS MATERIALS | 2012年 / 164卷
关键词：
Diffusion; Long chain n-alkanes; MOF; Quasi-elastic neutron scattering; Molecular dynamics; ZIRCONIUM TEREPHTHALATE UIO-66(ZR); HYDROCARBON SEPARATIONS; TRANSPORT DIFFUSIVITY; SELECTIVE ADSORPTION; FORCE-FIELD; MIL-53(CR); CO2; SITES; EXPLORATION; SILICALITE;
D O I：
10.1016/j.micromeso.2012.06.056
中图分类号：
O69 [应用化学];
学科分类号：
081704 ;
摘要：
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.
引用
收藏
页码：259 / 265
页数：7
相关论文
共 29 条
  • [1] Unusual Chain-Length Dependence of the Diffusion of n-Alkanes in the Metal-Organic Framework MIL-47(V): The Blowgun Effect
    Jobic, Herve
    Rosenbach, Nilton, Jr.
    Ghoufi, Aziz
    Kolokolov, Daniil I.
    Yot, Pascal G.
    Devic, Thomas
    Serre, Christian
    Ferey, Gerard
    Maurin, Guillaume
    [J]. CHEMISTRY-A EUROPEAN JOURNAL, 2010, 16 (34) : 10337 - 10341
  • [2] Self and Transport Diffusivity of CO2 in the Metal-Organic Framework MIL-47(V) Explored by Quasi-elastic Neutron Scattering Experiments and Molecular Dynamics Simulations
    Salles, Fabrice
    Jobic, Herve
    Devic, Thomas
    Llewellyn, Philip L.
    Serre, Christian
    Ferey, Gerard
    Maurin, Guillaume
    [J]. ACS NANO, 2010, 4 (01) : 143 - 152
  • [3] Diffusion of Branched and Linear C6-Alkanes in the MIL-47(V) Metal-Organic Framework.
    Rives, Sebastien
    Jobic, Herve
    Ollivier, Jacques
    Yang, Ke
    Devic, Thomas
    Serre, Christian
    Maurin, Guillaume
    [J]. JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 2013, 82
  • [4] Diffusion of Binary CO2/CH4 Mixtures in the MIL-47(V) and MIL-53(Cr) Metal-Organic Framework Type Solids: A Combination of Neutron Scattering Measurements and Molecular Dynamics Simulations
    Salles, Fabrice
    Jobic, Herve
    Devic, Thomas
    Guillerm, Vincent
    Serre, Christian
    Koza, Michael M.
    Ferey, Gerard
    Maurin, Guillaume
    [J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2013, 117 (21): : 11275 - 11284
  • [5] Quasi-elastic neutron scattering and molecular dynamics study of methane diffusion in metal organic frameworks MIL-47(V) and MIL-53(Cr)
    Rosenbach, Nilton, Jr.
    Jobic, Herve
    Ghoufi, Aziz
    Salles, Fabrice
    Maurin, Guillaume
    Bourrelly, Sandrine
    Llewellyn, Philip L.
    Devic, Thomas
    Serre, Christian
    Ferey, Gerard
    [J]. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2008, 47 (35) : 6611 - 6615
  • [6] Exploration of the Long-Chain N-Alkanes Adsorption and Diffusion in the MOF-Type MIL-47 (V) Material by Combining Experimental and Molecular Simulation Tools
    Deroche, I.
    Rives, S.
    Trung, T.
    Yang, Q.
    Ghoufi, A.
    Ramsahye, N. A.
    Trens, P.
    Fajula, F.
    Devic, T.
    Serre, C.
    Ferey, G.
    Jobic, H.
    Maurin, G.
    [J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2011, 115 (28): : 13868 - 13876
  • [7] 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
    Rosenbach, N., Jr.
    Jobic, H.
    Ghoufi, A.
    Devic, T.
    Koza, M. M.
    Ramsahye, N.
    Mota, C. J.
    Serre, C.
    Maurin, G.
    [J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2014, 118 (26): : 14471 - 14477
  • [8] Single-File Diffusion of Neo-Pentane Confined in the MIL-47(V) Metal-Organic Framework
    Ghoufi, A.
    Maurin, G.
    [J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2019, 123 (28): : 17360 - 17367
  • [9] Adsorption of light hydrocarbons in the flexible MIL-53(Cr) and rigid MIL-47(V) metal-organic frameworks: a combination of molecular simulations and microcalorimetry/gravimetry measurements
    Rosenbach, N., Jr.
    Ghoufi, A.
    Deroche, I.
    Llewellyn, P. L.
    Devic, T.
    Bourrelly, S.
    Serre, C.
    Ferey, G.
    Maurin, G.
    [J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2010, 12 (24) : 6428 - 6437
  • [10] Adsorption and Diffusion of H2 in the MOF Type Systems MIL-47(V) and MIL-53(Cr): A Combination of Microcalorimetry and QENS Experiments with Molecular Simulations
    Salles, Fabrice
    Kolokolov, Daniil I.
    Jobic, Herve
    Maurin, Guillaume
    Llewellyn, Philip L.
    Devic, Thomas
    Serre, Christian
    Ferey, Gerard
    [J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2009, 113 (18): : 7802 - 7812
123