Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Pressure Analyses at the Planar Surface of Liquid-Vapor Argon by a Test-Area Molecular Dynamics Simulation

  • Lee, Song-Hi (Department of Chemistry, Kyungsung University)
  • Received : 2012.06.08
  • Accepted : 2012.06.25
  • Published : 2012.09.20
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Abstract

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, $p_N(z)$ and $p_T(z)$, obtained from the virial theorem and Harasima version are essentially the same. The normal component of the pressure tensor from Irving-Kirkwood version, $p_N^{IK}(z)$, is shown to be a nearly constant at the lower temperature, independent of z, as agreed in a previous study, but not for $p_N^H$(z), while the transverse components, $p_T^{IK}(z)$ and $p_T^H(z)$, are almost the same. The values of surface tension for both versions computed from $p_N(z)-p_T(z)$ are also the same and are fully consistent with the experimental data.

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