Delft molecular mechanics study on the structures of monoclinic MFI and H[Al]ZSM-5

Delft molecular mechanics minimization has been performed for the study on the structures of monoclinic MFI and H[AI]ZSM-5. The results were compared with those from quantum chemistry and other force field calculations. For t he minimization of H[AI]ZSM-5, significant geometric rearrangements have be en investigated in the local environments of Bronsted acidic sites, which r esulted from the isomorphous substitution of Al for Si atoms in MFI framewo rk.