This title appears in the Scientific Report : 2015 

Diffusion of Isobutane in Silicalite: A Neutron Spin–Echo and Molecular Dynamics Simulation Study
O’Malley, Alexander J. (Corresponding author)
Catlow, C. Richard A. / Monkenbusch, Michael / Jobic, Hervé
Neutronenstreuung ; ICS-1
Neutronenstreuung ; Neutronenstreuung; JCNS-1
The @journal of physical chemistry / C, 119 (2015) 48, S. 26999 - 27006
Washington, DC Soc. 2015
10.1021/acs.jpcc.5b08048
Journal Article
Soft Matter, Health and Life Sciences
Jülich Centre for Neutron Research (JCNS)
Functional Macromolecules and Complexes
Please use the identifier: http://dx.doi.org/10.1021/acs.jpcc.5b08048 in citations.
The diffusion of isobutane in silicalite was studied using neutron spin–echo (NSE) experiments and molecular dynamics (MD) simulations between 444 and 550 K. The experimental and simulated diffusion coefficients showed agreement well within an order of magnitude, as did the activation energies of diffusion which agreed to within 3.4 kJ mol–l (∼15%). Jump diffusion was observed by NSE with a jump distance of 10 Å, also observed by the MD simulations showing that the residence time was spent in a small section of the sinusoidal channel, rather than the intersections between channels as reported in previous simulations. The level of sinusoidal trapping diminishes in the simulations with increasing temperature, where the isobutane develops isotropic diffusion through both channel systems, as observed by NSE experiments.