title: Communication: Molecular simulation study of kaolinite intercalation with realistic layer size.
abstract: Intercalation phenomena of kaolinite in aqueous potassium acetate and in hexyl-amine solutions are studied by large scale molecular dynamics simulations. The simulated kaolinite particle is constructed from ~6.5 × 10(6) atoms, producing a particle size of ~100 nm × 100 nm × 10 nm. The simulation with potassium acetate results in a stable kaolinite-potassium acetate complex, with a basal spacing that is in close agreement with experimental data. The simulation with hexyl-amine shows signs of the experimentally observed delamination of kaolinite (the initial phase of the formation of nanoscrolls from the external layers).
authors.affiliation: Institute of Chemistry, Department of Physical Chemistry, University of Pannonia, P.O. Box 158, H-8201 Veszprém, Hungary.
authors.forename: Zoltán
authors.initials: Z
authors.lastname: Ható
authors.affiliation: Thermodynamics and Energy Technology (ThEt), University of Paderborn, Warburger Str. 100, D-33098 Paderborn, Germany.
authors.forename: Gábor
authors.initials: G
authors.lastname: Rutkai
authors.affiliation: Thermodynamics and Energy Technology (ThEt), University of Paderborn, Warburger Str. 100, D-33098 Paderborn, Germany.
authors.forename: Jadran
authors.initials: J
authors.lastname: Vrabec
authors.affiliation: Institute of Chemistry, Department of Physical Chemistry, University of Pannonia, P.O. Box 158, H-8201 Veszprém, Hungary.
authors.forename: Tamás
authors.initials: T
authors.lastname: Kristóf