The interaction of liquid water with Pt(111) is investigated with classical molecular dynamics (MD) simulations, where the forces are determined using the third-generation charge optimized many-body (COMB3) interatomic potential. In cases of sub-monolayer water coverage, the parameterized empirical potential predicts experimentally observed and energetically favorable √37 and √39 reconstructed water structures with "575757" di-interstitial defects. At both sub-monolayer and multilayer water coverages, the structure of the first wetting layer of liquid water on Pt(111) exhibits a characteristic distribution where the molecules form two distinct buckled layers as a result of the interplay between water-metal adsorption and water-water hydrogen bonds. The dynamic spreading rate of water nanodroplets on large Pt surfaces (>200 nm2) characterized by molecular kinetic spreading theory is an order of magnitude slower than the molecular kinetic rate of the same droplet on close-packed Cu surfaces due to variation in molecular distributions at the water-metal interface. These nanoscale MD simulation predictions using the COMB3 interatomic potential demonstrate the capability of capturing both many-body interactions between H2O and Pt or Cu and hydrogen bonding in liquid water.
All Science Journal Classification (ASJC) codes
- Materials Science(all)
- Condensed Matter Physics
- Surfaces and Interfaces