Abstract
Molecular Dynamics simulations were used to study the adsorption of supercritical water at the (001) magnetite surface and in nano-channels. Channels with the spacings of 80 and 400 Å between magnetite surfaces were simulated, with temperatures of 715, 814 and 913 K, and water densities ranging from 0.044 to 0.093 g cm−3. These channels mimic a crevice in a corrosion layer of steel exposed to supercritical water, or a natural fissure in a water bearing geological magnetite formation. Atomic density profiles of the water layer are provided, along with the average electrostatics of the water-magnetite systems, and fractional surface coverage per surface species. A complex layering into bi and tri layers is observed at higher densities. Water is shown to have a significant screening effect on the electrostatic surface potential.
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