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
Citations Over TimeTop 10% of 2014 papers
Abstract
The dynamics of light hydrocarbons, including ethane, propane, and n-butane, is explored in the highly flexible metal–organic framework MIL-53(Cr) by combining quasi-elastic neutron scattering measurements and molecular dynamics simulations. The loading dependence of the self-diffusivity shows peculiarities, including (i) a relatively rapid decrease of Ds at low loading for ethane and propane and (ii) an unusual increase of Ds for n-butane at high loading, following a decreasing profile up to intermediate loading. These diffusion behaviors are analyzed in light of the structural flexibility of the solids upon alkane adsorption characterized by the neutron measurements. A 1D-type diffusion is evidenced for all alkanes with a jump sequence mainly ruled by the hydroxyl groups present at the surface of the MOF pore wall. This global translational motion is associated with a rotational dynamics that differs according to the nature of the alkane: whereas n-butane follows uniaxial displacements, ethane shows random rotational reorientation.
Related Papers
- → Propane and n -Butane Oxidation by Pseudomonas putida GPo1(2006)78 cited
- → Vapor-liquid equilibrium relations of binary systems. Propane-n-alkane systems. n-Butane and n-pentane(1970)87 cited
- → Rotational diffusion in the rotator phase of n-alkanes(1984)46 cited
- → Alkane oxidation over bulk and silica-supported VO(H2PO4)2-derived catalysts(1997)9 cited
- → Methane dynamics in porous xerogels characterized by small-angle and quasielastic neutron scattering(2000)3 cited