Free-volume model for the diffusion coefficients of solutes at infinite dilution in supercritical CO2 and liquid H2O
authors Magalhaes, AL; Da Silva, FA; Silva, CM
nationality International
journal JOURNAL OF SUPERCRITICAL FLUIDS
author keywords Tracer diffusion coefficient; Supercritical carbon dioxide; Water; Free volume; Effective hard sphere diameter; Model; Prediction
keywords TAYLOR DISPERSION TECHNIQUE; LIMITING INTERDIFFUSION COEFFICIENTS; IMPULSE-RESPONSE TECHNIQUE; FLUID CHROMATOGRAPHY SFC; SLIGHTLY SOLUBLE GASES; PARTIAL MOLAR VOLUMES; LENNARD-JONES FLUID; HARD-SPHERE THEORY; ALPHA-AMINO-ACIDS; EQUATION-OF-STATE
abstract A new free-volume model for tracer diffusion coefficients in supercritical CO2 and liquid water is proposed in this work. It embodies the concepts of free volume and activation energy. The free volume is calculated by the Carnahan-Starling expression, and the necessary effective hard sphere diameter was taken from a previous publication. The model is explicit, straightforward, contains one parameter per system (activation energy), and only requires temperature, solvent density, solute molecular weight, and the solvent LJ constants. The validation of the model was accomplished with a large database, comprehending 289 systems with 5485 data points, and achieved only 3.56% of error. The fine predictive capability of the new expression was also demonstrated. The correlations of Wilke-Chang, Tyn-Calus, He-Yu-Su, Zhu et al., and Dymond were adopted for comparison, but provided much poorer results and/or prediction values. A spreadsheet for the calculation of D-12 is given in Supplementary data. (C) 2012 Elsevier B.V. All rights reserved.
publisher ELSEVIER SCIENCE BV
issn 0896-8446
year published 2013
volume 74
beginning page 89
ending page 104
digital object identifier (doi) 10.1016/j.supflu.2012.12.004
web of science category Chemistry, Physical; Engineering, Chemical
subject category Chemistry; Engineering
unique article identifier WOS:000315542300010
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journal impact factor 3.744
5 year journal impact factor 3.536
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