Molecular mechanics simulations of intercalates

Intercalated layered structures of phyllosilicates, phosphates and graphite , have been analysed using molecular mechanics simulations (Cerius(2)). The startegy of modelling was based on the experiment (x-ray diffraction, IR a nd Raman spectroscopy...). A generalizing overview of the structural charac teristics is focused on the arrangement of guest species and on the stackin g of layers. A classification scheme based on the ordering of the interlaye r structure and mutual positions of the host and guest layers has been prop osed as a result of the present structure analysis.