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Published on: February 1, 2020
Water adsorption on kaolinite surfaces containing trenches
T Croteau1, A K Bertram, G N Patey
1Department of Chemistry, University of British Columbia, Vancouver, British Columbia, Canada V6T 1Z1.
Abstract:
Recent laboratory studies of water adsorption on kaolinite at 296 K, and at relative humidity (RH) values relevant for the atmosphere, have reported coverages ranging up to tens of monolayers. In contrast, recent simulations have suggested that atomistically smooth kaolinite surfaces uptake only monolayers (some slightly overgrown) at similar RH values. In an effort to possibly explain the laboratory data, we have performed water adsorption calculations on kaolinite surfaces containing trenchlike structures using the grand canonical Monte Carlo simulation method at 298 K. The results obtained show that the granularity of the surfaces can play a major role in the adsorption of multiple layers of water. For all trenches considered, multilayers of water were observed over a large range of RH. The narrowest trench investigated remained filled with water even in the very low RH regime (
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