Atomistic simulation of charged iron oxyhydroxide surfaces in contact with aqueous solution.

Research paper by Sebastien S Kerisit, David J DJ Cooke, Arnaud A Marmier, Stephen C SC Parker

Indexed on: 17 Jun '05Published on: 17 Jun '05Published in: Chemical Communications


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.