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Molecular Dynamics Simulation Study of the Transport Properties of Liquid Argon: The Green-Kubo Formula Revisited

  • Lee, Song-Hi (Department of Chemistry, Kyungsung University)
  • Published : 2007.08.20
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Abstract

The velocity auto-correlation (VAC) function of liquid argon in the Green-Kubo formula decays quickly within 5 ps to give a well-defined diffusion coefficient because the velocity is the property of each individual particle, whereas the stress (SAC) and heat-flux auto-correlation (HFAC) functions for shear viscosity and thermal conductivity have non-decaying, long-time tails because the stress and heat-flux appear as system properties. This problem can be overcome through N (number of particles)-fold improvement in the statistical accuracy, by considering the stress and the heat-flux of the system as properties of each particle and by deriving new Green-Kubo formulas for shear viscosity and thermal conductivity. The results obtained for the transport coefficients of liquid argon obtained are discussed.

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References

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