• Bulletin of the Korean Chemical Society
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• v.33 no.9
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• pp.3039-3042
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• 2012

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.

• Bulletin of the Korean Chemical Society
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• v.33 no.11
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• pp.3805-3809
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• 2012

Results for molecular dynamics simulation method of small liquid drops of argon (N = 1200-14400 molecules) at 94.4 K through a Lennard-Jones intermolecular potential are presented in this paper as a preliminary study of drop systems. We have calculated the density profiles ${\rho}(r)$, and from which the liquid and gas densities ${\rho}_l$ and ${\rho}_g$, the position of the Gibbs' dividing surface $R_o$, the thickness of the interface d, and the radius of equimolar surface $R_e$ can be obtained. Next we have calculated the normal and transverse pressure tensor ${\rho}_N(r)$ and ${\rho}_T(r)$ using Irving-Kirkwood method, and from which the liquid and gas pressures ${\rho}_l$ and ${\rho}_g$, the surface tension ${\gamma}_s$, the surface of tension $R_s$, and Tolman's length ${\delta}$ can be obtained. The variation of these properties with N is applied for the validity of Laplace's equation for the pressure change and Tolman's equation for the effect of curvature on surface tension through two routes, thermodynamic and mechanical.