Accuracy of the theoretical calculation of the Soret coefficient for water–ethanol mixtures in comparison with experimental data

Jiang, Charles; Saghir, M. Ziad; Derawi, Samer; Kawaji, Masahiro

doi:10.1515/jnetdy.2005.024

Cited by 6 publications

(5 citation statements)

References 19 publications

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“…Firoozabadi and Saghir coupled this approach to thermodynamic approximations in order to estimate the diffusion activation enthalpies easily from equations of state. It was shown that these approaches predict accurately the chemical part of the Soret coefficient with high accuracy at low numerical cost .…”

Section: Theory: a New Modelmentioning

confidence: 99%

“…A generalized study of this last analogy was made by Sieniutycz. 27 The "kinetic approach" was the initial point of recent derivations by Firoozabadi 28 and Saghir, 29 for instance. In this article, we will show that the original kinetic approach, in the formalism proposed by Prigogine, lacks an important feature: it does not take into account mass effect contributions.…”

Section: Introductionmentioning

confidence: 99%

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A New Model for Thermal Diffusion: Kinetic Approach

2008

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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.

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Section: Theory: a New Modelmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

A New Model for Thermal Diffusion: Kinetic Approach

2008

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“…[ [6,19]. Generally, when water content is less then 60% in the mixture, the theoretical prediction of the Firoozabadi model is closer to the experimental data.…”

Section: Soret Coefficient and Thermal Diffusion Coefficientmentioning

confidence: 59%

“…The theoretical predictions of diffusion coefficients based on the Firoozabadi model have been compared with experimental data obtained for both hydrocarbon mixtures [18] and water-alcohol mixtures [19]. All thermodynamic parameters are calculated with CPA [20] equation of state in this paper.…”

Section: Mathematical Formulamentioning

confidence: 99%

“…(3), (4), and (6), which are defined in molar frame. The transformation for comparison was introduced in previous work [19] and applied here. Experimental data of two water-ethanol mixtures with different compositions at atmosphere pressure is used to compare with the theoretical predictions of different models: the Firoozabadi model; the Haase model; and the Kempers model [21].…”

Section: Soret Coefficient and Thermal Diffusion Coefficientmentioning

confidence: 99%

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