S. Fritzsche et al., AN MD STUDY ON THE CORRELATION BETWEEN TRANSPORT DIFFUSION AND SELF-DIFFUSION IN ZEOLITES, Zeitschrift für physikalische Chemie, 189, 1995, pp. 211-220
Citations number
30
Categorie Soggetti
Chemistry Physical","Physics, Atomic, Molecular & Chemical
Non-equilibrium Molecular Dynamics (MD) simulations in a model zeolite
of structure type LTA for permeation studies following the Wicke-Kall
enbach method are performed. The transport diffusivities are found to
increase with increasing concentration. The concentration dependence i
s satisfactorily represented by the thermodynamic factor dlnp/mnc. For
small concentrations, the transport diffusivities approach the self-d
iffusivities determined by MD simulations under equilibrium conditions
. Molecular transportation in the direction perpendicular to the conce
ntration gradient is unaffected by the non-equilibrium conditions.