A new method for evaluation of UNIFAC interaction parameters

Jeong Won Kang, Vladimir Diky, Robert D. Chirico, Joseph W. Magee, Chris D. Muzny, Ilmutdin Abdulagatov, Andrei F. Kazakov, Michael Frenkel

Research output: Contribution to journalArticle

24 Citations (Scopus)

Abstract

A new method for obtaining UNIFAC group-group interaction parameters is proposed using evaluated thermophysical property data generated at the Thermodynamics Research Center (TRC) of the National Institute of Standards and Technology (NIST). Using the proposed method, two sets of UNIFAC group-group interaction parameters for 52 main groups are produced based on published vapor-liquid equilibrium (VLE), excess enthalpies, and activity coefficients at infinite dilution critically evaluated on-demand with the NIST ThermoData Engine (TDE) software. The new regression analysis method includes the use of evaluated uncertainties in assessment of quality factors evaluated on the basis of consistency tests for VLE data. Validity and effectiveness of the proposed method are discussed.

Original languageEnglish
Pages (from-to)68-75
Number of pages8
JournalFluid Phase Equilibria
Volume309
Issue number1
DOIs
Publication statusPublished - 2011 Oct 15

Keywords

  • Consistency test
  • KT-UNIFAC
  • Quality assessment
  • Regression analysis
  • UNIFAC
  • Vapor-liquid equilibrium

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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  • Cite this

    Kang, J. W., Diky, V., Chirico, R. D., Magee, J. W., Muzny, C. D., Abdulagatov, I., Kazakov, A. F., & Frenkel, M. (2011). A new method for evaluation of UNIFAC interaction parameters. Fluid Phase Equilibria, 309(1), 68-75. https://doi.org/10.1016/j.fluid.2011.07.001