Molecular simulations using the Cerius(2) modelling environment have b
een used to investigate the structure of montmorillonite (MMT) interca
lated with Zn cations. Basal spacing and bonding of Zn2+ cations in th
e interlayer have been investigated with regard to their dependence on
the water content. In the first part of the work, Zn cations in the i
nterlayer are coordined by six water molecules and the energy of the s
ystem is discussed. The energy discussion is focused on the influence
of the different starting orientations of the Zn octahedron, and diffe
rent positions of Mg atoms in the octahedral sheet. An energy scan at
fixed d-spacing was carried out. Later the hydration simulation giving
the hydration curve (i.e. the dependence of d-spacing on the number o
f water molecules in the interlayer) was also carried out. Two differe
nt hydration states were found - for certain humidity ranges there is
almost constant d-spacing and between these intervals there is a sharp
edge. Finally the structure of totally dehydrated Zn-MMT was simulate
d.