Structure of perfluoroalkane fluids at the liquid-vapor interface: a molecular dynamics study

Abstract

Structure of perfluoroalkane fluids at the liquid-vapor interface was studied by molecular dynamics simulations at different temperatures. It was observed that fluids formed a freezing layer at the liquid-vapor interface with a strong structure which it was more pronounced at low temperatures, close to the melting point. Whereas molecules did not have any preference orientation in the bulk fluid they developed a monolayer of molecules aligned perpendicular at the interface. Similar results have been observed for alkanes fluids in the same interface, however, the structure of those molecules is weaker than that reported for perfluoroalkanes. As the temperature increased the layer melted until it vanished. Finally, thermodynamic studies were also conducted in terms of surface tensions and good agreement with experimental data was found.