J. Phys. IV France
Volume 10, Numéro PR7, May 2000
International Workshop on Dynamics in Confinement
Page(s) Pr7-143 - Pr7-146
International Workshop on Dynamics in Confinement

J. Phys. IV France 10 (2000) Pr7-143-Pr7-146

DOI: 10.1051/jp4:2000728

Dynamics of alkane mixtures in silicalite pores

L.N. Gergidis1, D.N. Theodorou1 and H. Jobic2

1  Department of Chemical Engineering, University of Patras, and Institute of Chemical Engineering and High Temperature Chemical Processes, 26500 Patras, Greece
2  Institut de Recherches sur la Catalyse, CNRS, 2 avenue Albert Einstein, 69626 Villeurbanne, France

The transport of n-butane – methane mixtures in silicalite has been studied at 200 K using molecular dynamics simulations and quasi-elastic neutron scattering experiments. The dependence on the wave vector of the half-width at half-maximum of the incoherent dynamic structure factor is indicative of a jump diffusion process. Distributions of the jump lengths of methane using a coarse-grained jump model have shown that the jump lengths are widely distributed between 0 and 15 Å, the mean jump length being a decreasing function of the loading. Self-diffusivity values calculated from the dynamics simulations are in excellent agreement with the experimental measurements from quasi-elastic neutron scattering.

© EDP Sciences 2000