Communication: Molecular simulation study of kaolinite intercalation with realistic layer size

Zoltán Ható; Gábor Rutkai; Jadran Vrabec; Tamás Kristóf

doi:10.1063/1.4894756

Communication: Molecular simulation study of kaolinite intercalation with realistic layer size

J Chem Phys. 2014 Sep 7;141(9):091102. doi: 10.1063/1.4894756.

Authors

Zoltán Ható¹, Gábor Rutkai², Jadran Vrabec², Tamás Kristóf¹

Affiliations

¹ Institute of Chemistry, Department of Physical Chemistry, University of Pannonia, P.O. Box 158, H-8201 Veszprém, Hungary.
² Thermodynamics and Energy Technology (ThEt), University of Paderborn, Warburger Str. 100, D-33098 Paderborn, Germany.

PMID: 25194356
DOI: 10.1063/1.4894756

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).