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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 33, Number 9
BKCSDE 33(9)
September 20, 2012 


Pressure Analyses at the Planar Surface of Liquid-Vapor Argon by a Test-Area Molecular Dynamics Simulation

Song Hi Lee
Irving-Kirkwood pressure, Harasima pressure, Test-area simulation method, Surface tension
Pressure tensors at the planar surface of liquid-vapor argon are evaluated from the virial theorem, Irving- Kirkwood, and Harasima versions using a test-area molecular dynamics simulation method through a Lennard- Jones intermolecular potential at two temperatures. We found that the normal and transverse components of the pressure tensor, pN(z) and pT(z), obtained from the virial theorem and Harasima version are essentially the same. The normal component of the pressure tensor from Irving-Kirkwood version, (z), is shown to be a nearly constant at the lower temperature, independent of z, as agreed in a previous study, but not for (z), while the transverse components, (z) and (z), are almost the same. The values of surface tension for both versions computed from pN(z) − pT(z) are also the same and are fully consistent with the experimental data.
3039 - 3042
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