Diffusion of Branched and Linear C-6-Alkanes in the MIL-47(V) Metal-Organic Framework

S. Rives (1) , H. Jobic (2) , J. Ollivier , K. Yang , T. Devic , C. Serre , G. C. Sa Maurin

1 ENERGIE - ENERGIE
2 ENERGIE:MATERIAUX+HJO

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.

Domaines: Catalyse; Environnement et Société

S. Rives, H. Jobic, J. Ollivier, K. Yang, T. Devic, et al.. Diffusion of Branched and Linear C-6-Alkanes in the MIL-47(V) Metal-Organic Framework. Journal of the Physical Society of Japan, 2013, 82, pp.1290. ⟨10.7566/jpsjs.82sa.sa005⟩. ⟨hal-01073457⟩