Molecular Dynamics Simulation of a Small Drop of Liquid Argon 


Vol. 33,  No. 11, pp. 3805-3809, Nov.  2012
10.5012/bkcs.2012.33.11.3805


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  Abstract

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 ρ(r), and from which the liquid and gas densities ρl and ρg, the position of the Gibbs’ dividing surface Ro, the thickness of the interface d, and the radius of equimolar surface Re can be obtained. Next we have calculated the normal and transverse pressure tensor pN(r) and pT(r) using Irving-Kirkwood method, and from which the liquid and gas pressures pl and pg, the surface tension γs, the surface of tension Rs, and Tolman’s length δ 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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  Cite this article

[IEEE Style]

S. H. Lee, "Molecular Dynamics Simulation of a Small Drop of Liquid Argon," Bulletin of the Korean Chemical Society, vol. 33, no. 11, pp. 3805-3809, 2012. DOI: 10.5012/bkcs.2012.33.11.3805.

[ACM Style]

Song Hi Lee. 2012. Molecular Dynamics Simulation of a Small Drop of Liquid Argon. Bulletin of the Korean Chemical Society, 33, 11, (2012), 3805-3809. DOI: 10.5012/bkcs.2012.33.11.3805.

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ISSN(Print) 0253-2964
ISSN(Online) 1229-5949