THE MFI(ZSM-5) SORBATE SYSTEMS - COMPARISON BETWEEN STRUCTURAL, THEORETICAL AND CALORIMETRIC RESULTS .2. THE MFI BENZENE SYSTEM

Comparing experimental X-ray diffraction data and calorimetrically determined differential adsortion heats, with computer simulated atom-atom interactions in the MFI/benzene system by using the 6-exp (Buckingham) and 6-12 (Lennard-Jones) theoretical models, shows that at lower fillings the benzene molecules reside at the channel-intersections (4cl sites). At saturation (eight benzene/unit-cell) the sorbate molecules form infinite polymeric chains in the straight channels. The estimated diffusional activation energy for benzene in the straight channel is 22.8 kJ/mole. Reliable interaction energies might only be obtained if the starting structural data for the investigated topology/sorbate systems correspond to accurately interpreted experimental results. © 1990.