Atomistic simulation of charged iron oxyhydroxide surfaces in contact with aqueous solution
2005
Kerisit, Sebastien | Cooke, David J. | Marmier, Arnaud | Parker, Stephen C.
Molecular dynamics simulations of aqueous solution/goethite interfaces show that the classical models of the electrical double layer do not accurately describe the distribution of ions near the surface (such a distribution is present even when the surface is neutral) and that the explicit treatment of solvent molecules is essential to capture the effects of the surface on the liquid phase.
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