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Article Dans Une Revue Journal of the American Chemical Society Année : 2008

A new model for thermal diffusion: Kinetic approach

Résumé

We present a new model for thermal diffusion, and we compare its results for both simple and real systems. This model is derived from a kinetic approach with explicit mass and chemical contributions. It involves self-diffusion activation free energies, following Prigogine's original approach. We performed, furthermore, both equilibrium and nonequilibrium molecular dynamics evaluations in order to compute respectively the self-diffusion activation free enthalpies and the Soret coefficient when no experimental data were available. Our model is in very good agreement with simulation data on Lennard-Jones mixtures, and a good behavior is noted for the water-ethanol mixture, where the composition dependence at which the Soret coefficient changes its sign is predicted very accurately. Finally, we propose a new water-ethanol experiment at higher temperature in order to check the validity of our model.

Dates et versions

hal-00322161 , version 1 (16-09-2008)

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P.A. Artola, B. Rousseau, Guillaume Galliero. A new model for thermal diffusion: Kinetic approach. Journal of the American Chemical Society, 2008, 130 (33), pp.10963. ⟨10.1021/ja800817f⟩. ⟨hal-00322161⟩
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