Abstract
The molecular mechanics force field developed for all-silica structures is extended with parameters for tetrahedral aluminium. With this force field and the MM3 force field for organic molecules the effects of isomorphous substitution in the MFI framework are examined (4 Al/unit cell) with tetrapropyl ammonium (TPA) as the charge compensating cation. The results indicate a slight preference for the positions 2, 9, 5, 12, and 6 and the by mirror symmetry related positions. The differences in energy are mainly due to the differences in the zeolite framework energy.
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