The influence of interaction details on the thermal diffusion in binary Lennard-Jones liquids

Patrice Bordat (1) , D. Reith , F. Müller-Plathe

1 IPREM - Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux

The Soret coefficient of an equimolar binary mixture of Lennard-Jones atoms was calculated. The state of the system, the system size and the treatment of the cutoff of the Lennard-Jones potential were varied. In all cases, a negative Soret coefficient was found. It was observed that the Soret coefficient decreases when the ratio of the atomic diameter increases.

Domaines: Chimie

Patrice Bordat, D. Reith, F. Müller-Plathe. The influence of interaction details on the thermal diffusion in binary Lennard-Jones liquids. Journal of Chemical Physics, 2001, 115 (19), pp.8978--8982. ⟨10.1063/1.1412610⟩. ⟨hal-01567190⟩