Abstract Scope |
The chemical interaction of water with metal surfaces and clusters is of technological importance for applications including energy storage and electrocatalysis. Here, insights into these interactions and the way in which they are impacted by surface structure and composition, as well as cluster size and shape, are provided from classical molecular dynamics simulations using the third-generation charge-optimized many body (COMB3) potentials. These potentials are physics-based and allow for the investigation of heterogeneous interfaces with dynamic charges. In particular, the way in which chemical changes to Pt and Cu surfaces impacts water absorption is examined and the role of chemisorbed O and OH on the kinetics of droplet spreading discussed. In addition, the influence of chemical changes to the surfaces of Pt nanoparticles on their dissolution in water is investigated. The way in which nanoparticle size, coupled with the presence of chemisorbed species, influences nanoparticle dissolution is discussed. |