Atomistic simulations of corrosion related species in nano-cracks

[Display omitted] •Atomistic simulations of corrosion phenomena.•Aqueous species in nano-cracks.•Diffusivity and hydration in supercritical water systems. Molecular Dynamics (MD) simulations are employed to gain atomistic insights into corrosion at supercritical water conditions. Aqueous ionic and molecular species confined within proto-cracks in an Fe(OH)2 corrosion layer are investigated. The effect of the solute species on the confined water structure is examined. Molecular diffusivities are determined. Molecular oxygen and ammonia exhibit hydrophobic behaviour and have similar diffusion coefficients and effects on water density in the interfacial region. The iron (II) ion is found to penetrate the Fe(OH)2 corrosion layer, while chloride is seen to increase the hydration of the surfaces.