Molecular dynamics simulations of oxide surfaces in water

We conducted constant volume molecular dynamics simulations of water confined by stainless steel slabs. We used polarizable shell model for both the oxide slabs and the water molecules, with non-Coulombic intermolecular forces modelled by Buckingham potentials. Time-averaged trajectories clearly showed the presence of layering in the density of the water molecules perpendicular to the slabs. There was also a corresponding ordering in orientation of the water molecules perpendicular to the slabs. (C) 2003 Elsevier B.V. All rights reserved.