Molecular dynamics simulation of a thin water layer evaporation and evaporation coefficient

Abstract

This work investigates the evaporation of a thin water layer into vacuum using molecular dynamics simulations based on TIP4P model for intermolecular potential. The results of simulation reveal micro-scale physical phenomena near the liquid–vapor interface such as evaporation, condensation, recoil after evaporation or condensation, and molecular exchanges. The simulations show that the hydrogen bond has a significant effect on the molecular behavior near the interface and may reduce the evaporation coefficient. This study also demonstrates that the combination of molecular dynamics simulations and the classical Schrage model may provide an elegant methodology to determine the evaporation coefficient of water at different temperatures or corresponding saturation pressures.