TITLE

Computer modeling of the liquid–vapor interface of an associating Lennard-Jones fluid

AUTHOR(S)
Alejandre, José; Duda, Yurko; Sokołowski, Stefan
PUB. DATE
January 2003
SOURCE
Journal of Chemical Physics;1/1/2003, Vol. 118 Issue 1, p329
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Monte Carlo and molecular dynamics methods have been used to investigate the influence of chemical association on the structure and thermodynamic properties of the liquid-vapor interface of dimerizing Lennard-Jones fluids. The molecular dynamics simulations have been carried out to obtain the surface tension for the so-called pseudo-mixture model of an associating fluid. The simulation data are also compared with the results of theoretical calculations, based on a density functional approach.
ACCESSION #
8687039

 

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