Volume 67, Number 6, September 2004
|Page(s)||976 - 982|
|Section||Condensed matter: structure, mechanical and thermal properties|
|Published online||01 September 2004|
The role of molecular interactions in the change of sign of the Soret coefficient
Laboratoire de Chimie Physique, Bâtiment 350, Université Paris Sud 91405 Orsay Cedex, France
2 Departament d'Enginyeria Química, ETSEQ, Universitat Rovira i Virgili Avda. dels Països Catalans 26, 43007 Tarragona, Spain
Accepted: 6 July 2004
The change of sign with composition in aqueous mixtures of associating fluids is analyzed by means of molecular-dynamics simulations. The results obtained are in quantitative agreement with the experimental data in water-ethanol and water-methanol solutions, which exhibit the mentioned change of sign. A subsequent theoretical analysis is addressed to establish a relationship between the dependence of the Soret coefficient with composition with the existence of large inter-species interactions. Although the change of sign of the Soret coefficient with composition is not only due to the so-called chemical contribution analyzed here, we discuss the role that these interactions play in such a change of sign.
PACS: 66.10.Cb – Diffusion and thermal diffusion / 05.70.Ln – Nonequilibrium and irreversible thermodynamics / 05.60.-k – Transport processes
© EDP Sciences, 2004
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