Effect of Surface Morphology on the Ordered Water Layer at Room Temperature

The behavior of water, particularly the first water layer residing on solid surfaces with various unit cell sizes and charge defects, is studied by molecular dynamics simulations at room temperature. We found that both the unit cell size and presence of defects greatly affected the configurations of the first water layer, specifically the structure and stability of the two-dimensional hydrogen.-bond network within this layer. Consequently, the wetting behavior of water on the solid surface is significantly influenced. On certain wetted solid surfaces with water droplets distributed over the first water layer, the presence of defects at low ratios leads to partial disruption of the structure of the two-dimensional hydrogen-bond network within the first water layer and the existence of the irregular droplet profiles different from the conventional circular shapes. Due to the adsorption of the surface, the dwell time of the first water layer is extremely large and is about 1 order of magnitude larger than the rest of the water layers.