A three-dimensional model of zeolite structures was described. The calculation of diffusivities as a function of temperature and intracrystalline concentration, taking into account sorbate/sorbate interactions, was based upon the Monte Carlo method. Without a fitting parameter, the diffusivities calculated for silicalite give a good approximation to experimental data in the literature. In contrast to molecular dynamics methods, simulation of multi-component systems accompanied by complex chemical reactions was feasible even for a large number of molecules. This was demonstrated for methanol-to-olefin synthesis.

Three-Dimensional Monte Carlo Calculations of Diffusion and Reaction Phenomena in Zeolites. J.Hinderer, F.J.Keil: Chemical Engineering Science, 1996, 51[11], 2667-72