Bulletin of the Korean Chemical Society

  • 제33권11호
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  • Pages.3805-3809
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  • 2012
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  • 0253-2964(pISSN)
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  • 1229-5949(eISSN)
대한화학회 (Korean Chemical Society)
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Molecular Dynamics Simulation of a Small Drop of Liquid Argon

  • Lee, Song Hi (Department of Chemistry, Kyungsung University)
  • 투고 : 2012.07.20
  • 심사 : 2012.08.31
  • 발행 : 2012.11.20
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초록

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.

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참고문헌

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  2. Properties of liquid clusters in large-scale molecular dynamics nucleation simulations (15 pages) vol.140, pp.7, 2012, https://doi.org/10.1063/1.4865256