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Water adsorption on kaolinite surfaces containing trenches.

T Croteau1, A K Bertram, G N Patey

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Surface defects like trenches significantly enhance water adsorption on kaolinite, explaining laboratory findings of multilayer water uptake at relevant atmospheric conditions.

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Area of Science:

  • Geochemistry
  • Surface Science
  • Materials Science

Background:

  • Laboratory studies show significant water adsorption on kaolinite, forming multiple layers.
  • Simulations of smooth kaolinite surfaces predict only monolayer adsorption at similar conditions.

Purpose of the Study:

  • Investigate the role of surface defects, specifically trenches, in kaolinite's water adsorption behavior.
  • Reconcile discrepancies between experimental and simulation data on water uptake by kaolinite.

Main Methods:

  • Grand canonical Monte Carlo (GCMC) simulations were employed.
  • Water adsorption was calculated on kaolinite surfaces with varying trench structures.
  • Simulations were performed at 298 K over a range of relative humidity (RH) values.

Main Results:

  • Trenches on kaolinite surfaces promote multilayer water adsorption across a wide RH range.
  • Even narrow trenches retained water at very low RH (
  • Wider trenches showed partial or complete filling, with water mounds forming on step edges due to strong water-lattice interactions.

Conclusions:

  • Surface granularity, particularly trenchlike defects, is crucial for multilayer water adsorption on kaolinite.
  • Trench adsorption mechanisms can explain the higher water uptakes observed in laboratory experiments.
  • Similar defects may also contribute to enhanced water adsorption in related materials.