The calculations of nanodrops thermodynamic properties by molecular dynamics method


G. Kharlamov1, A. Onischuk2, S. Vosel2,3 and P. Purtov2

1Novosibirsk State Technical University, Russia
2Institute of Chemical Kinetics and Combustion of RAS, Russia
3Institute of Geology and Mineralogy of RAS, Russia

Keywords: gas-liquid interface, molecular dynamics simulation
property: surface tension of nanodrops
material: Lennard-Jones liquid

In our report the results of molecular dynamics calculations of nanodrops are presented. The equilibrium states of Lennard-Jones molecular system containing one nanodrop of 50 - 4000 molecules and the saturated vapor have been prepared. The density profiles, the Irving-Kirkwood pressure tensors, the chemical potentials of the systems, the equimolar radii of the drops and the radii of tension, the mechanical and thermodynamic surface tensions have been calculated. The dependence of the surface tension of Lennard-Jones liquid nanodrops on the equimolar radius and temperature has been calculated by the molecular dynamics method. It was found that the mechanical surface tension is different from the thermodynamic surface tension for drops of 50 - 2000 molecules and is equal for drops of more than 2000 molecules. It is shown that both the mechanical and thermodynamic surface tensions decrease with the decrease of the equimolar radius of the drop, and reach zero at the same R0 depending on temperature. The radii of tension also reach zero. The dependence of the ratio of the surface tension of the drop to the surface tension of the flat surface liquid-vapor on the ratio of the equimolar radius of the drop to R0 is a universal function [1-2].

References
  1. G.V. Kharlamov, A.A. Onischuk, S.V. Vosel, A.V. Bolesta, and P.A. Purtov, in Nonequilibrium Phenomena. Plasma, Combustion. Atmosphere, ed. by G.Roy, S.Frolov, A. Starik ( Torus Press, Moscow, 2009), pp. 444-450

  2. G.V. Kharlamov, A.A. Onischuk, S.V. Vosel, P.A. Purtov, Colloids and Surfaces A: Physicochemical and Engineering Aspects. (to appear, 2011)

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