Mass dependence of the self diffusion coefficients in two equimolar binary liquid Lennard-Jones systems determined through molecular dynamics simulation
Titel:
Mass dependence of the self diffusion coefficients in two equimolar binary liquid Lennard-Jones systems determined through molecular dynamics simulation
Auteur:
Bearman, Richard J. Jolly, Donn L.
Verschenen in:
Molecular physics
Paginering:
Jaargang 44 (1981) nr. 3 pagina's 665-675
Jaar:
1981-10-20
Inhoud:
Careful molecular dynamics simulations have been made on the mass dependence of the self diffusion coefficients of two liquid Lennard-Jones systems corresponding, respectively, to equimolar solutions of 'argon(1)-argon(2)' and 'argon(1)-krypton(2)'. In each case the mass m1 of component 1 was held at 39·948 amu, and the mass m2 of component 2 was varied over a wide range, holding constant the potential parameters, mole fractions, density and temperature. The linear contributions to the slopes of the curves in a log-log plot of the diffusion coefficients versus m2/m1 were found to be of the order of -0·25. This was justified heuristically and, in the 'argon-argon' case, on the basis of a perturbation theory developed by Ebbsjo and collaborators. The analogous linear contributions for the diffusion coefficient ratios D1/D2 in a log-log plot versus m2/m1, were found to be much weaker, 0·064 and 0·075, respectively.
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