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Transport coefficients of the liquid mixture CH4-CF4 computed by molecular dynamics with use of 1-centre and 4-centre Lennard-Jones potentials

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  • Schaink, H.M.
  • Hoheisel, C.

Abstract

Mutual diffusion, shear viscosity, thermal conductivity and Soret coefficients of the liquid mixture CH4-CF4 are computed by molecular dynamics (MD) using 4-centre Lennard-Jones (LJ) potentials. As experimental data are lacking, the coefficients are compared with those obtained by MD computations based on simple 1-centre LJ potentials. The results indicate appreciable differences between both sets of coefficients. The thermal diffusion coefficient has only been calculated with the 4-centre potential. The statistical uncertainty for this latter transport coefficient turned out to be 50 percent, and meaningful comparisons with other theoretical values were thus not possible.

Suggested Citation

  • Schaink, H.M. & Hoheisel, C., 1992. "Transport coefficients of the liquid mixture CH4-CF4 computed by molecular dynamics with use of 1-centre and 4-centre Lennard-Jones potentials," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 184(3), pages 477-492.
    • Handle: RePEc:eee:phsmap:v:184:y:1992:i:3:p:477-492
    DOI: 10.1016/0378-4371(92)90318-K
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    Cited by:

    1. Schaink, H.M., 1994. "A molecular dynamics study of a three component mixture of hard spheres with negative non-additive interactions," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 210(1), pages 113-126.

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