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

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

Abstract

The thermal conductivity of a system consisting of square-well particles has been determined by means of molecular dynamical computer simulations. The calculations were performed for a large number of points in the phase diagram, covering almost the whole fluid region. The effect of the attractive part in the molecular potential is displayed most clearly by looking at the separate contributions of the kinetic, the potential and the cross terms to the coefficient of thermal conductivity. A surprising result is that these terms partially cancel each other, so that the total coefficient of thermal conductivity is rather insensitive to the influence of the attractive well. A comparison with the Davis-Rice-Sengers (DRS) theory shows a discrepancy, be it not as severe as that found in the coefficient of the viscosity.

Suggested Citation

  • Michels, J.P.J. & Trappeniers, N.J., 1981. "Molecular dynamical calculations on the transport properties of a square-well fluid," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 107(1), pages 158-165.
    • Handle: RePEc:eee:phsmap:v:107:y:1981:i:1:p:158-165
    DOI: 10.1016/0378-4371(81)90029-7
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