We report the results of molecular dynamics simulations of the liquid–vapor interface of water. Two different water–water interactions were studied. The density profile of the interfacial transition region between liquid and vapor is monotone with a 10%–90% width of 3.45 Å, in good agreement with the value determined from x-ray reflectance measurements, namely 3.30 Å. The water molecules in the interface tend to lie with the HOH bisector in the plane of the surface and one OH bond pointing out of the surface. As the density falls in the transition region the tetrahedral structure of the bulk liquid breaks up and there is a tendency towards dimerization. The diffusion constant in the interfacial region is 58% larger than that in the bulk region.

No abstract

Articles you may be interested inDielectric constant and low-frequency infrared spectra for liquid water and ice Ih within the E3B model J. Chem. Phys. 141, 084508 (2014); 10.1063/1.4893792 Calculations of the lattice mode spectra of proton ordered ices: A test of the accuracy of water-water potentials J. Chem. Phys. 80, 4456 (1984); 10.1063/1.447227 The OH stretching region infrared spectra of low density amorphous solid water and polycrystalline ice Ih J. Chem. Phys. 69, 3477 (1978); 10.1063/1.437080 Raman spectroscopic studies of the OH stretching region of low density amorphous solid water and of polycrystalline ice Ih J. Chem. Phys. 69, 3468 (1978); 10.1063/1.437079 On the problem of the vibrational spectrum and structure of ice Ih: Lattice dynamical calculations