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

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{sup 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:
;  [1] ; ;  [2]
  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)
Publication Date:
OSTI Identifier:
22419849
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 9; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ACETATES; AMINES; ATOMS; CLATHRATES; KAOLINITE; LAYERS; MOLECULAR DYNAMICS METHOD; PARTICLE SIZE; PARTICLES; POTASSIUM; SIMULATION; SOLUTIONS