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

• Published in: Journal of physical chemistry. C Vol. 119; no. 41; pp. 23721 - 23734
• Main Authors: Ghysels, An, Moors, Samuel L.C, Hemelsoet, Karen, De Wispelaere, Kristof, Waroquier, Michel, Sastre, German, Van Speybroeck, Veronique
• Format: Journal Article
• Language: English
• Published: American Chemical Society 15.10.2015

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...