Open AccessCommunication: Molecular simulation study of kaolinite intercalation with realistic layer size
Author(s) -
Zoltán Ható,
Gábor Rutkai,
Jadran Vrabec,
Tamás Kristóf
Publication year - 2014
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/1.4894756
Subject(s) - kaolinite , intercalation (chemistry) , particle size , materials science , potassium , molecular dynamics , particle (ecology) , amine gas treating , aqueous solution , phase (matter) , chemical engineering , mineralogy , inorganic chemistry , crystallography , chemistry , chemical physics , geology , computational chemistry , organic chemistry , metallurgy , oceanography , engineering
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).
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