Shape-Selective Diffusion of Olefins in 8-Ring Solid Acid Microporous Zeolites

The diffusion of olefins through 8-ring solid acid microporous zeolites is investigated using molecular dynamics simulations techniques and using a newly developed flexible force field. Within the context of the methanol-to-olefin (MTO) process and the observed product distribution, knowledge of the diffusion paths is essential to obtain molecular level control over the process conditions. Eight-ring zeotype materials are favorably used for the MTO process as they give a selective product distribution toward low-carbon olefins. To investigate how composition, acidity, and flexibility influence the diffusion paths of ethene and propene, a series of isostructural aluminosilicates (zeolites) and silicoaluminophosphates (AlPOs and SAPOs) are investigated with and without randomly distributed acidic sites. Distinct variations in diffusion of ethene are observed in terms of temperature, composition, acidity, and topology (AEI, CHA, AFX). In general, diffusion of ethene is an activated process for which free ene...