Coexistence of Two Phases: Long-Run Molecular Dynamics Computer Simulations

  • J. J. Morales
  • F. Cuadros
  • L. F. Hull
Part of the NATO ASI Series book series (NSSB, volume 174)

Abstract

In traditional DM experiments, the number of atoms in a volume is fixed and the total energy conserved as the dynamics of the systems evolves in time. The time average of any property is an approximate measure of the microcanonical ensemble average of that property MD (EVN).

Keywords

Autocorrelation Compressibility 

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. 1).
    H.C. Andersen, J. Chem. Phys. 72, 2384 ((1980)ADSCrossRefGoogle Scholar
  2. 2).
    F.F. Abraham and S. Koch, Phys. Rev. B 29, 2824 (1984)ADSCrossRefGoogle Scholar
  3. 3).
    S. Toxvaerd, Phys. Rev. B 29, 2821 (1984)ADSCrossRefGoogle Scholar
  4. 4).
    F. Lado, J. Chem. Phys. 75, 5461 (1981)ADSCrossRefGoogle Scholar
  5. 5).
    S. Nose, Mol. Phys. 52, 255 (1984)ADSCrossRefGoogle Scholar
  6. 6).
    J.M. Haile and S. Gupta, J. Chem. Phys. 79, 3067 (1983)ADSCrossRefGoogle Scholar
  7. 7).
    W.G. Hoover, Phys. Rev. A 31, 1695 (1985)ADSCrossRefGoogle Scholar
  8. 8).
    J.J. Morales, S. Toxvaerd and L.F. Rull, Phys. Rev. A, 34, 1495 (1986)ADSCrossRefGoogle Scholar
  9. 9).
    J.A. Barker, D. Henderson and F.F. Abraham, Physica 106A, 226 (1981)ADSGoogle Scholar
  10. 10).
    E.B. Smith and B.H. Wells-, Mol. Phys. 53, 701 (1984)ADSCrossRefGoogle Scholar
  11. 11).
    W.B. Street, D.J. Tildesley and G. Saville,. Mol. Phys. 35, 639 (1978)ADSCrossRefGoogle Scholar
  12. 12).
    G.W. Gear., “Numerical initial value problems in ordinary differential equations”. Chap. 11. Prentice Hall, Englewood Cliffs. NJ (1971)MATHGoogle Scholar
  13. 13).
    L. Verlet, Phys. Rev. 159, 98 (1967)ADSCrossRefGoogle Scholar
  14. 14).
    S. Toxvaerd., J. Comp. Phys. 47, 444 (1982)ADSMATHCrossRefGoogle Scholar
  15. 15).
    S. Toxvaerd, J. Comp. Phys. 52, 214 (1983)ADSCrossRefGoogle Scholar
  16. 16).
    J.L. Lebowitz, J.K. Percus and L. Verlet, Phys. Rev. 153, 250 (1967)ADSCrossRefGoogle Scholar
  17. 17).
    S. Toxvaerd, Phys. Rev. A 24, 2735 (1981)ADSCrossRefGoogle Scholar
  18. 18).
    L.F. Rull, J.J. Morales and F. Cuadros, Phys. Rev. B 32, 6050 (1985)ADSCrossRefGoogle Scholar

Copyright information

© Plenum Press, New York 1988

Authors and Affiliations

  • J. J. Morales
    • 1
  • F. Cuadros
    • 1
  • L. F. Hull
    • 2
  1. 1.Facultad de CienciasDpto. FísicaBadajozSpain
  2. 2.Facultad de FísicaDpto. Física TeóricaSevillaSpain

Personalised recommendations