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 (σ) had the values of 8.85, 26.55, and 35.4 {μ}C/cm² on the left wall and values opposite in sign on the right wall. When σ0ex0ex=0ex0ex0 or 8.85 {μ}C/cm², the adsorbed water layer had all its oxygens in the atop position and every surface site was covered by a water molecule. When σ0ex0ex=0ex0ex26.55 {μ}C/cm², the adsorbed water layer split into a bilayer. At σ0ex0ex=0ex0ex35.4 {μ}C/cm² water between the two Pt(100) surfaces freezes into a crystal structure with domains of a distorted cubic ice.