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|Title:||Universal model for accurate calculation of tracer diffusion coefficients in gas, liquid and supercritical systems|
|Author:||Lito, Patricia F.|
Magalhaes, Ana L.
Gomes, Jose R. B.
Silva, Carlos M.
|Keywords:||TAYLOR DISPERSION TECHNIQUE|
FLUID CHROMATOGRAPHY SFC
LIMITING INTERDIFFUSION COEFFICIENTS
SLIGHTLY SOLUBLE GASES
PARTIAL MOLAR VOLUMES
|Publisher:||ELSEVIER SCIENCE BV|
|Abstract:||In this work it is presented a new model for accurate calculation of binary diffusivities (D-12) of solutes infinitely diluted in gas, liquid and supercritical solvents. It is based on a Lennard-Jones (LJ) model, and contains two parameters: the molecular diameter of the solvent and a diffusion activation energy. The model is universal since it is applicable to polar, weakly polar, and non-polar solutes and/or solvents, over wide ranges of temperature and density. Its validation was accomplished with the largest database ever compiled, namely 487 systems with 8293 points totally, covering polar (180 systems/2335 points) and non-polar or weakly polar (307 systems/5958 points) mixtures, for which the average errors were 2.65% and 2.97%, respectively. With regard to the physical states of the systems, the average deviations achieved were 1.56% for gaseous (73 systems/1036 points), 2.90% for supercritical (173 systems/4398 points), and 2.92% for liquid (241 systems/2859 points). Furthermore, the model exhibited excellent prediction ability. Ten expressions from the literature were adopted for comparison, but provided worse results or were not applicable to polar systems. A spreadsheet for D-12 calculation is provided online for users in Supplementary Data. (C) 2013 Elsevier B.V. All rights reserved.|
|Appears in Collections:||CICECO - Artigos|
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|Universal model for accurate calculation of tracer diffusion coefficients in gas liquid and supercritical systems_10.1016j.chroma.2013.03.049.pdf||796.31 kB||Adobe PDF|
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