Journal
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
Volume 82, Issue -, Pages -Publisher
PHYSICAL SOC JAPAN
DOI: 10.7566/JPSJS.82SA.SA005
Keywords
diffusion; hexane isomers; MOF; MIL-47(V); QENS; Molecular Dynamics
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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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