科研之友
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摘要
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 the minimization of H[AI]ZSM-5, significant geometric rearrangements have been investigated in the local environments of Bronsted acidic sites, which resulted from the isomorphous substitution of Al for Si atoms in MFI framework.
