Simulation study of intercalation complexes of kaolinite with simple amides as primary intercalation reagents

•Kaolinite-simple amide intercalation complexes are compared by molecular simulation.•Realistic all-atom force fields are used.•Structure and energy analyses are performed for the intercalation complexes.•Octahedral surface has a dominant role in stabilizing the experimentally relevant complexes.•Urea is found to be superior to the other amides in multi-step intercalation procedures.