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

22 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

Fingerprint

Phase equilibria
evaluation
Activity coefficients
Regression analysis
Dilution
liquid-vapor equilibrium
Enthalpy
Thermodynamic properties
interactions
Thermodynamics
Engines
thermophysical properties
dilution
engines
regression analysis
Q factors
enthalpy
computer programs
thermodynamics
coefficients

Keywords

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

ASJC Scopus subject areas

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

Cite this

Kang, J. W., Diky, V., Chirico, R. D., Magee, J. W., Muzny, C. D., Abdulagatov, I., ... 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

A new method for evaluation of UNIFAC interaction parameters. / Kang, Jeong Won; Diky, Vladimir; Chirico, Robert D.; Magee, Joseph W.; Muzny, Chris D.; Abdulagatov, Ilmutdin; Kazakov, Andrei F.; Frenkel, Michael.

In: Fluid Phase Equilibria, Vol. 309, No. 1, 15.10.2011, p. 68-75.

Research output: Contribution to journalArticle

Kang, JW, Diky, V, Chirico, RD, Magee, JW, Muzny, CD, Abdulagatov, I, Kazakov, AF & Frenkel, M 2011, 'A new method for evaluation of UNIFAC interaction parameters', Fluid Phase Equilibria, vol. 309, no. 1, pp. 68-75. https://doi.org/10.1016/j.fluid.2011.07.001
Kang JW, Diky V, Chirico RD, Magee JW, Muzny CD, Abdulagatov I et al. A new method for evaluation of UNIFAC interaction parameters. Fluid Phase Equilibria. 2011 Oct 15;309(1):68-75. https://doi.org/10.1016/j.fluid.2011.07.001
Kang, Jeong Won ; Diky, Vladimir ; Chirico, Robert D. ; Magee, Joseph W. ; Muzny, Chris D. ; Abdulagatov, Ilmutdin ; Kazakov, Andrei F. ; Frenkel, Michael. / A new method for evaluation of UNIFAC interaction parameters. In: Fluid Phase Equilibria. 2011 ; Vol. 309, No. 1. pp. 68-75.
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