Abstract
The molecular packing stability and the dynamic behaviour of three azonia-spiro-alkanes involved as structure determining agents in the zeolite synthesis has been examined in the frameworks of MOR and MTW. A detailed molecular model has been set up by computer graphics methods and used to perform Monte Carlo packing and molecular dynamics simulations. The energetic stabilisation and molecular mobility have been calculated and compared to previous experimental characterisation data. The results are found useful to discuss the packing preferences of this class of molecules in the zeolite pores under investigation, with the aim of rationalising their templating ability and selectivity.
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