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Molecular dynamical calculations of the transport properties of a square-well fluid

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  • Michels, J.P.J.
  • Trappeniers, N.J.

Abstract

The diffusivity of a system, consisting of square-well molecules, has been determined by means of the dynamical computer simulation technique. The calculations offer a systematic investigation of the diffusivity covering almost the whole fluid region. It is found that at low and intermediate densities, the addition of a square negative potential on hard spheres lowers the diffusion coefficient but that at high densities, an increase can also be found, depending on the choice of the potential parameters. A negative first-order and a positive second-order density dependence of the product of density and diffusion coefficient has been found, which is in qualitative correspondence with results of real experiments.

Suggested Citation

  • Michels, J.P.J. & Trappeniers, N.J., 1982. "Molecular dynamical calculations of the transport properties of a square-well fluid," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 116(3), pages 516-525.
    • Handle: RePEc:eee:phsmap:v:116:y:1982:i:3:p:516-525
    DOI: 10.1016/0378-4371(82)90174-1
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    Cited by:

    1. van der Putten, D. & Trappeniers, N.J., 1985. "Proton spin-lattice relaxation of a tunnelling CH2D2 molecule," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 129(2), pages 327-342.
    2. Michels, J.P.J. & Trappeniers, N.J., 1985. "Molecular dynamical calculations of the viscosity of Lennard-Jones systems," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 133(1), pages 281-290.

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