Surface-Heating Algorithm for Water at Nanoscale

A novel surface-heating algorithm for water is developed for molecular dynamics simulations. The validated algorithm can simulate the transient behavior of the evaporation of water when heated from a surface, which has been lacking in the literature. In this work, the algorithm is used to study the evaporation of water droplets on a platinum surface at different temperatures. The resulting contact angles of the droplets are compared to existing theoretical, numerical, and experimental studies. The evaporation profile along the droplet’s radius and height is deduced along with the temperature gradient within the drop, and the evaporation behavior conforms to the Kelvin–Clapeyron theory. The algorithm captures the realistic differential thermal gradient in water heated at the surface and is promising for studying various heating/cooling problems, such as thin film evaporation, Leidenfrost effect, and so forth. The simplicity of the algorithm allows it to be easily extended to other surfaces and integrated into various molecular simulation software and user codes.