Non-equilibrium molecular dynamics simulations were made, of a model zeolite with an LTA-type structure, with regard to permeation studies using the Wicke-Kallenbach method. The transport diffusivities were found to increase with increasing concentration, and the concentration dependence was satisfactorily represented by the thermodynamic factor, d[ln(P)]/d[ln(c)]. At low concentrations, the transport diffusivities approached the self-diffusivities which were indicated by molecular dynamics simulations under equilibrium conditions. It was found that molecular transport in the direction perpendicular to the concentration gradient was not affected by the non-equilibrium conditions.

S.Fritzsche, R.Haberlandt, J.Kärger: Zeitschrift für Physikalische Chemie, 1995, 189[2], 211-20