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Title: Isotopic Soret effect in ternary mixtures: Theoretical predictions and molecular simulations

In this paper, we study the Soret effect in ternary fluid mixtures of isotopic argon like atoms. Soret coefficients have been computed using non-equilibrium molecular dynamics and a theoretical approach based on our extended Prigogine model (with mass effect) and generalized to mixtures with any number of components. As is well known for binary mixture studies, the heaviest component always accumulates on the cold side whereas the lightest species accumulate on the hot side. An interesting behavior is observed for the species with the intermediate mass: it can accumulate on both sides, depending on composition and mass ratios. A simple picture can be given to understand this change of sign: the intermediate mass species can be seen as evolving in an equivalent fluid whose species mass varies with composition. An excellent prediction of all simulated data has been obtained using our model including the change of sign of the Soret coefficient for species with intermediate mass.
Authors:
 [1] ;  [2]
  1. Laboratoire de Chimie-Physique, Université de Paris-Sud, Orsay (France)
  2. Laboratoire de Chimie-Physique, CNRS Université de Paris-Sud, Orsay (France)
Publication Date:
OSTI Identifier:
22493197
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 17; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ARGON; ATOMS; BINARY MIXTURES; FORECASTING; MASS; MOLECULAR DYNAMICS METHOD; SIMULATION