Electric-Field Induced Restructuring of Water at a Platinum-Water Interface: A Molecular Dynamics Computer Simulation

We performed four molecular dynamics simulations of water lamina embedded between two Pt(100) walls. The Pt surfaces were uncharged in the first simulation. In the other three simulations the charge densities $\left(\sigma \right)$ had the values of 8.85, 26.55, and 35.4 μC/c${\mathrm{m}}^2$ on the left wall and values opposite in sign on the right wall. When $\sigma =0\mathrm{}$ or 8.85 μC/c${\mathrm{m}}^2$, the adsorbed water layer had all its oxygens in the atop position and every surface site was covered by a water molecule. When $\sigma =26.55\mathrm{}$ μC/c${\mathrm{m}}^2$, the adsorbed water layer split into a bilayer. At $\sigma =35.4\mathrm{}$ μC/c${\mathrm{m}}^2$ water between the two Pt(100) surfaces freezes into a crystal structure with domains of a distorted cubic ice.