We use ab initio, constant temperature, molecular dynamics simulations to examine some aspects of the liquid/solid interface. In one study we examine whether calculations of the binding energy of a molecule to a surface in vacuum have any relationship to the binding energy of the same molecule and the same surface covered by a water film. The molecules we examined were catechol and HCl and the surface was rutile TiO<sub>2</sub>(110). When we examined the interface between solid MgO and liquid LiCl as a model of a strong electrolyte in contact with a solid, we found that the ion density in the double layer oscillates in qualitative disagreement with Gouy-Chapman theory. We have also examined the exfoliated, two-dimensional vanadium oxide bilayers “dissolved” in water, to explain their very unusual structure. We propose that the bilayer reacts with water and show the origin of the acidity of the system. If time permits, I will mention work on alkali atoms dissolved in molten alkali halides and show that these systems are very potent basic catalysts.

Simulations of the liquid/solid interface

254th National Meeting (2017)

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