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

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 C9–C16 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.

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► The diffusivity of long chain n-alkanes in MIL-47(V) was measured by neutron scattering.
► These diffusivities are about one order of magnitude higher than in the zeolite silicalite.
► The activation energies for diffusion of C9–C16 are lower than in silicalite.
► MD simulations are in agreement with experiment up to C9.