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Thermal Transport Process by the Molecular Dynamics Method

  • Hideo Kaburaki

Abstract

We do molecular dynamics simulations for the system in equilibrium, for example, at some finite temperature, and by taking averages the spontaneous fluctuations we can evaluate thermal transport coefficients that control the nonequilibrium system, such as thermal conductivity, fluid viscosity, and diffusion constant. We can do this by exploiting a significant formula, called the Green-Kubo formula, in nonequlibrium statistical mechanics that connects the macroscopic thermal transport coefficient and the microscopic time autocorrelation function.

Keywords

Molecular Dynamic Simulation Autocorrelation Function Ensemble Average Molecular Dynamic Method Thermal Transport 
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References

  1. [1]
    L. Landau and E.M. Lifshitz, Fluid Mechanics, 2nd (edn.), Pergamon Press, New York, 1987.MATHGoogle Scholar
  2. [2]
    D.N. Zubarev, Nonequilibrium Statistical Thermodynamics, Consultants Bureau, New York, 1974.Google Scholar
  3. [3]
    R. Zwanzig, “The correlation functions and transport coefficients in statistical mechanics,” Annu. Rev. Phys. Chem., 16, 67–102, 1965.CrossRefADSGoogle Scholar
  4. [4]
    D.A. McQuarrie, Statistical Mechanics, Harper & Row, New York, 1976.Google Scholar
  5. [5]
    R. Kubo, M. Toda, and N. Hashitsume, Statistical Physics II, 2nd (edn.), Springer, Berlin, 1991.MATHGoogle Scholar
  6. [6]
    R.E. Peierls, Quantum Theory of Solids, Oxford University Press, New York, 1955.MATHGoogle Scholar
  7. [7]
    S. Lepri, R. Livi, and A. Politi, “Thermal conduction in classical low-dimensional lattices,” Phys. Rep., 377, 1–80, 2003.CrossRefMathSciNetADSGoogle Scholar
  8. [8]
    P. Boon and S. Yip, Molecular Hydrodynamics, Dover, New York, 1980.Google Scholar
  9. [9]
    C. Hoheisel and R. Vogelsang, “Thermal transport coefficients for one-and two-component liquids from time correlation functions computed by molecular dynamics,” Comput. Phys. Rep., 8, 1–70, 1988.CrossRefADSGoogle Scholar

Copyright information

© Springer 2005

Authors and Affiliations

  • Hideo Kaburaki
    • 1
  1. 1.Japan Atomic Energy Research InstituteTokaiJapan

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