Molecular simulation study of intercalation of small molecules in kaolinite

Molecular simulations are used to study the intercalation of simple fluids of different dipole moments (dimethyl sulphoxide, formamide, methanol, water) in kaolinite at two temperatures. Mechanically stable basal spacings are determined from constant chemical potential Monte Carlo simulations and the results are compared with experimental data. The structure and thermodynamics of the different kaolinite/fluid intercalates with single or double fluid layers are studied. The calculations suggest the existence of more than one stable state for most of the intercalate systems investigated. (C) 2008 Elsevier B.V. All rights reserved.