TRANSPORT-COEFFICIENTS OF THE LIQUID-MIXTURE CH4-CF4 COMPUTED BY MOLECULAR-DYNAMICS WITH USE OF 1-CENTER AND 4-CENTER LENNARD-JONES POTENTIALS

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.