Molecular dynamics calculations of small drops surface tension

In our paper the results of molecular dynamics calculations of nanodrops are presented. The density profiles, the Irving–Kirkwood pressure tensors, the chemical potentials of the systems, the equimolar radii of the drops and the radii of tension, the mechanical and thermodynamic surface tensions hav...

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Bibliographic Details
Published in:Colloids and surfaces. A, Physicochemical and engineering aspects Physicochemical and engineering aspects, 2011-04, Vol.379 (1), p.10-13
Main Authors: Kharlamov, G.V., Onischuk, A.A., Vosel, S.V., Purtov, P.A.
Format: Article
Language:English
Subjects:
colloids
Density
Droplets
Liquid–gas interfaces
Mathematical analysis
Molecular dynamics
Nanocomposites
Nanodrops
Nanostructure
Surface tension
temperature
Thermodynamics
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Summary:In our paper the results of molecular dynamics calculations of nanodrops are presented. The density profiles, the Irving–Kirkwood pressure tensors, the chemical potentials of the systems, the equimolar radii of the drops and the radii of tension, the mechanical and thermodynamic surface tensions have been calculated. It is shown that both the mechanical and thermodynamic surface tension decrease with the decrease of the equimolar radius of the drop, and reach zero at the same R 0 depending on temperature. The radii of tension surfaces also reach zero. The notion of surface tension which is used in macroscopic theory cannot be applied to small droplets with equimolar radius less than R 0.
ISSN:0927-7757
1873-4359
DOI:10.1016/j.colsurfa.2010.12.002