Intercalation of dimethyl sulphoxide in kaolinite: Molecular dynamics simulation study

Molecular dynamics simulation was performed to study the intercalation of dimethyl sulphoxide (DMSO) in kaolinite at 300 K. Our results indicate that the simulated basal distances d(0 0 1) is in good agreement with experimental data. As the stoichiometric ratio x from 0.19 to 1.56, the intercalation of DMSO undergoes three regions. It is observed that the total potential energy of simulation system shows a sudden jump in the transition region. It suggests that DMSO/kaolinite system should overcome a barrier of potential energy if a double of DMSO layers are inserted into two clay sheets.