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

H.M. Schaink and C. Hoheisel

Physica A: Statistical Mechanics and its Applications, 1992, vol. 184, issue 3, 477-492

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.

Date: 1992
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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:184:y:1992:i:3:p:477-492

DOI: 10.1016/0378-4371(92)90318-K

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