Kinetic Monte Carlo simulations were made of the self- and transport- diffusivities of 2-methylhexane in silicalite. The hopping rates of 2-methylhexane along the straight and zig-zag channels were chosen on the basis of the calculations of Smit (1997). The self-diffusivity tensor was found to exhibit anisotropy and to be strongly dependent upon the occupancy or loading. The degree of anisotropy of the self-diffusivity tensor decreased with loading; a previously unreported result. The loading dependence was shown to be due to correlation effects. Such correlation effects, did not influence the behavior of the transport-diffusivity, which exhibited a predictable Langmuir dependence upon loading.

Monte Carlo Simulations of Self- and Transport-Diffusivities of 2- Methylhexane in Silicalite. D.Paschek, R.Krishna: Physical Chemistry Chemical Physics, 2000, 2[10], 2389-94