Atomistic simulation of charged iron oxyhydroxide surfaces in contact with aqueous solution.
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.
Kerisit
Sebastien
S
Department of Chemistry, University of Bath, Claverton Down, Bath, UKBA2 7AY.
Cooke
David J
DJ
Marmier
Arnaud
A
Parker
Stephen C
SC