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Revisiting the Liu−Silva−Macedo Model for Tracer Diffusion Coefficients of Supercritical, Liquid, and Gaseous Systems

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CICECO, Department of Chemistry, University of Aveiro, 3810-193, Aveiro, Portugal
* To whom correspondence should be addressed. E-mail: [email protected]. Tel.: +351 234 401 549. Fax: +351 234 370 084.
Cite this: Ind. Eng. Chem. Res. 2010, 49, 16, 7697–7700
Publication Date (Web):July 9, 2010
https://doi.org/10.1021/ie1009475
Copyright © 2010 American Chemical Society
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Abstract

This work comprises two main purposes: to present the largest database of tracer diffusion coefficients ever published, comprehending 5279 experimental points and 296 binary systems, and provide the necessary Lennard-Jones diameter and energy, and the interaction parameter of the Liu−Silva−Macedo correlation (TLSMd), since it affords reliable and very good results for all systems studied (the global deviation found was 3.89%). For comparison, the well-known equations of Dymond−Hildebrand−Batschinsky, Zhu and co-workers, and Tyn−Calus have been adopted.

Supporting Information

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Database and the detailed results for TLSM and TLSMd models (Tables S1 and S2). Table S1 contains the systems studied, the reduced ranges of temperature, pressure, and solvent density for each system (reduction performed with critical constants), number of data points (NDP), detailed results obtained with TLSM and TLSMd models, and data sources. In Table S2, the name, formula, molecular weight, critical constants (Tc, Pc, and Vc), and LJ force constants (σLJ and εLJ/kB) are listed for all molecules involved in calculations. This material is available free of charge via the Internet at http://pubs.acs.org/.

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Cited By

This article is cited by 26 publications.

  1. Bruno Zêzere, Inês Portugal, José R.B. Gomes, Carlos M. Silva. Revisiting Tracer Liu-Silva-Macedo model for binary diffusion coefficient using the largest database of liquid and supercritical systems. The Journal of Supercritical Fluids 2021, 168 , 105073. https://doi.org/10.1016/j.supflu.2020.105073
  2. Bruno Zêzere, João Iglésias, Inês Portugal, José R.B. Gomes, Carlos Manuel Silva. Diffusion of quercetin in compressed liquid ethyl acetate and ethanol. Journal of Molecular Liquids 2020, , 114714. https://doi.org/10.1016/j.molliq.2020.114714
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  8. Riza Yukananto, Artur K. Pozarlik, Gerrit Brem. Computational fluid dynamic model for glycerol gasification in supercritical water in a tee junction shaped cylindrical reactor. The Journal of Supercritical Fluids 2018, 133 , 330-342. https://doi.org/10.1016/j.supflu.2017.11.001
  9. J. Leite, A.L. Magalhães, A.A. Valente, Carlos M. Silva. Measurement and modelling of tracer diffusivities of gallic acid in liquid ethanol and in supercritical CO 2 modified with ethanol. The Journal of Supercritical Fluids 2018, 131 , 130-139. https://doi.org/10.1016/j.supflu.2017.09.004
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  13. José P.S. Aniceto, Carlos M. Silva. Preparative Chromatography: Batch and Continuous. 2015,,, 1207-1313. https://doi.org/10.1002/9783527678129.assep047
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  16. Joanne Budzien, Julieanne V. Heffernan, John D. McCoy. Effect of chain flexibility on master curve behavior for diffusion coefficient. The Journal of Chemical Physics 2013, 139 (24) , 244501. https://doi.org/10.1063/1.4851437
  17. Ana L. Magalhães, Raquel V. Vaz, Ricardo M.G. Gonçalves, Francisco A. Da Silva, Carlos M. Silva. Accurate hydrodynamic models for the prediction of tracer diffusivities in supercritical carbon dioxide. The Journal of Supercritical Fluids 2013, 83 , 15-27. https://doi.org/10.1016/j.supflu.2013.08.001
  18. Patrícia F. Lito, Ana L. Magalhães, José R.B. Gomes, Carlos M. Silva. Universal model for accurate calculation of tracer diffusion coefficients in gas, liquid and supercritical systems. Journal of Chromatography A 2013, 1290 , 1-26. https://doi.org/10.1016/j.chroma.2013.03.049
  19. Ana L. Magalhães, Patrícia F. Lito, Francisco A. Da Silva, Carlos M. Silva. Simple and accurate correlations for diffusion coefficients of solutes in liquids and supercritical fluids over wide ranges of temperature and density. The Journal of Supercritical Fluids 2013, 76 , 94-114. https://doi.org/10.1016/j.supflu.2013.02.002
  20. Ana L. Magalhães, Francisco A. Da Silva, Carlos M. Silva. Free-volume model for the diffusion coefficients of solutes at infinite dilution in supercritical CO2 and liquid H2O. The Journal of Supercritical Fluids 2013, 74 , 89-104. https://doi.org/10.1016/j.supflu.2012.12.004
  21. Rui M.A. Domingues, Marcelo M.R. de Melo, Eduardo L.G. Oliveira, Carlos P. Neto, Armando J.D. Silvestre, Carlos M. Silva. Optimization of the supercritical fluid extraction of triterpenic acids from Eucalyptus globulus bark using experimental design. The Journal of Supercritical Fluids 2013, 74 , 105-114. https://doi.org/10.1016/j.supflu.2012.12.005
  22. Raquel V. Vaz, Ana L. Magalhães, Daniel L.A. Fernandes, Carlos M. Silva. Universal correlation of self-diffusion coefficients of model and real fluids based on residual entropy scaling law. Chemical Engineering Science 2012, 79 , 153-162. https://doi.org/10.1016/j.ces.2012.05.006
  23. Chang Yi Kong, Toshitaka Funazukuri, Seiichiro Kagei, Guosheng Wang, Fushen Lu, Takeshi Sako. Applications of the chromatographic impulse response method in supercritical fluid chromatography. Journal of Chromatography A 2012, 1250 , 141-156. https://doi.org/10.1016/j.chroma.2012.04.033
  24. Ignacio Medina. Determination of diffusion coefficients for supercritical fluids. Journal of Chromatography A 2012, 1250 , 124-140. https://doi.org/10.1016/j.chroma.2012.04.052
  25. Eduardo L.G. Oliveira, Armando J.D. Silvestre, Carlos M. Silva. Review of kinetic models for supercritical fluid extraction. Chemical Engineering Research and Design 2011, 89 (7) , 1104-1117. https://doi.org/10.1016/j.cherd.2010.10.025
  26. Fernando J. A. L. Cruz, Erich A. Müller, José P. B. Mota. The role of the intermolecular potential on the dynamics of ethylene confined in cylindrical nanopores. RSC Advances 2011, 1 (2) , 270. https://doi.org/10.1039/c1ra00019e

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