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The MFI(zsm-5)/sorbate systems. Comparison betweenstructural, theoreticalandcalorimetricresults. Part II — The MFI/benzene system

Authors
Journal
Materials Research Bulletin
0025-5408
Publisher
Elsevier
Publication Date
Volume
25
Issue
5
Identifiers
DOI: 10.1016/0025-5408(90)90025-w
Disciplines
  • Mathematics

Abstract

Abstract 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.

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