Molecular Dynamics Modeling of Kaolinite Particle Associations

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9 Scopus citations


We developed a new procedure for calculating finite-size kaolinite particles, their associations with complex surface chemistry, and the natural flexibility of sheets within a particle using a large-scale atomic/molecular massively parallel simulator. For the first time, all possible particle associations previously described in the literature were obtained using an atomic method. The structural configurations obtained were shifted face-face, angular edge-edge, corner-corner, and shifted face-face-face booklet associations. The simulations showed that if the initial angle between two interacting particles is less than 45°, the particles will form layer-to-layer aggregates. If the angle is larger than 60°, the particles will form an angular arrangement. The densities of kaolinite arrangements with dense and loose packings were evaluated as a function of the structure. The densest structures, as expected, were the layered structures, with four and two layers. The density of the shifted face-face packing was about the same density as the two. The face-face-face association showed lower density, and the angular edge-edge association showed a 3 times lower density than the densest, four-layer structure.
Original languageEnglish (US)
Pages (from-to)24126-24136
Number of pages11
JournalThe Journal of Physical Chemistry C
Issue number43
StatePublished - Oct 18 2021

Bibliographical note

KAUST Repository Item: Exported on 2021-11-13
Acknowledged KAUST grant number(s): BAS/1/1309-01-01
Acknowledgements: The research reported in this publication was supported by grant BAS/1/1309-01-01 from King Abdullah University of Science and Technology (KAUST), Kingdom of Saudi Arabia. High-performance computing facilities provided by KAUST Supercomputing Laboratory are gratefully acknowledged. The authors thank Dr. Andrey Enyashin for his help on kaolinite nanoparticle construction.

ASJC Scopus subject areas

  • Surfaces, Coatings and Films
  • General Energy
  • Physical and Theoretical Chemistry
  • Electronic, Optical and Magnetic Materials


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