Flow due to thermodiffusion may change direction in fluid mixtures with the variation of composition and temperature. This occurrence remains an unraveled phenomenon in petroleum research. Using a modified theoretical approach, this paper evaluates the thermal diffusion factor in alkanol water mixtures, including methanol, ethanol, and isopropanol aqueous mixtures. By combining this approach with an equation of state perturbed chain statistical associating fluid theory and using two adjustable parameters calculated from experimental data, the present approach provides a good agreement for the prediction of thermal diffusion in alkanol water mixtures when compared with the available experimental data. This work reveals that the thermodiffusion in infinite dilutions may play an important role in understanding the thermodiffusion phenomena.

In multicomponent mixtures, a much richer variety of phenomena can occur than in simple (single-component) fluids. Natural convection in single-component fluids is due to buoyancy forces caused by temperature gradients. In multicomponent mixtures, buoyancy forces may also be caused by concentration gradients. Because natural convection, molecular diffusion, and thermal conduction have different relaxation time scales, a wide variety of resulting convective motions and heat and mass distributions might occur. In some fluid mixtures such as water-ethanol system, for instance, ethanol diffuses much more slowly than heat, and because of this difference in time scales oscillatory convection might occur. In a multicomponent mixture, the total molar flux consists of two parts: the convective molar flux and the diffusive molar flux (resulting from the difference between the component velocity and the bulk velocity). The diffusion molar flux of a component depends, not only on its own mole fraction gradient (Fickian diffusion), but also on the gradient of all the components present in the mixture (cross-molecular diffusion). The diffusion flux depends also on the pressure gradient (pressure diffusion; the so-called gravitational effect) and temperature gradient (thermal diffusion; the so-called Soret effect). Firoozabadi's thermal diffusion model was applied to calculate the Soret coefficient, as well as the thermal diffusion coefficient and molecular diffusion coefficient for methanol-water and ethanol-water mixtures at 310.65 K temperature and 1 bar pressure with 10% water mass fraction. The results were compared with experimental data (J.K. Platten, in Proceedings of the 5th International Meeting on Thermodiffusion (IMT5), Lyngby, Aug. 2002, Philos. Mag. 83, Nos. 17-18 (2003)), as well as theoretical predictions with other models. A better agreement with the experimental data using the Firoozabadi model was achieved.

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