Diffusion and reaction in ZSM-5 and composite catalysts for the methanol-to-olefins process

Diffusion and reaction in composite catalyst particles were calculated usin g the dusty-gas-model, Monte Carlo and Molecular dynamics calculations for the determination of multicomponent diffusivities of molecules participatin g in the methanol-to-olefins synthesis. A three-dimensional model of zeolit e structures is presented. Without a fitting parameter, the diffusivities c alculated in silicalite give a good approximation to the experimental data. Diffusion and reaction of the MTO synthesis is described with a model empl oying about 4000 particles. (C) 1999 Elsevier Science B.V. All rights reser ved.