Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
94 (1991), S. 2207-2218
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
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 A(ring), in good agreement with the value determined from x-ray reflectance measurements, namely 3.30 A(ring). 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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.459891
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