Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Molecular Dynamics Simulations for Transport Coefficients of Liquid Argon : New Approaches

  • Lee, Song-Hi (Basic Science Research Center, Kyungsung University) ;
  • Park, Dong-Kue (Basic Science Research Center, Kyungsung University) ;
  • Kang, Dae-Bok (Basic Science Research Center, Kyungsung University)
  • Published : 2003.02.20
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Abstract

The stress and the heat-flux auto-correlation functions in the Green-Kubo formulas for shear viscosity and thermal conductivity have non-decaying long-time tails. This problem can be overcome by improving the statistical accuracy by N (number of particles) times, considering the stress and the heat-flux of the system as properties of each particle. The mean square stress and the heat-flux displacements in the Einstein formulas for shear viscosity and thermal conductivity are non linear functions of time since the quantities in the mean square stress and the heat-flux displacements are not continuous under periodic boundary conditions. An alternative to these quantities is to integrate the stress and the heat-flux with respect to time, but the resulting mean square stress and heat-flux displacements are still not linear versus time. This problem can be also overcome by improving the statistical accuracy. The results for transport coefficients of liquid argon obtained are discussed.

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References

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