Molecular Dynamics Simulations of the Liquid/Vapor Interface of SPC/E Water

Molecular dynamics computer simulations have been used to explore the structural and dynamical properties of water's liquid/vapor interface using the simple extended point charge (SPC/E) model. Comparisons to the existing experimental and simulation data suggest that the SPC/E potential energy function provides a semiquantitative description of this interface. The orientation of H 2 O molecules at the interface is found to be bimodal in nature. The self-diffusion constant of water is calculated to be larger at the surface than in the bulk.