Quality assessment algorithm for vapor-liquid equilibrium data

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

83 Citations (Scopus)

Abstract

A quality assessment algorithm for vapor-liquid equilibrium (VLE) data has been developed. The proposed algorithm combines four widely used tests of VLE consistency based on the requirements of the Gibbs-Duhem equation, with a check of consistency between the VLE binary data and the pure compound vapor pressures. A VLE data-quality criterion is proposed based on the developed algorithm, and it has been implemented in a software application in support of dynamic data evaluation. VLE predictions (NRTL and UNIFAC) were deployed to detect possible anomalies in the data sets. The proposed algorithm can be applied to VLE data sets with at least three state variables reported (pressure, temperature, plus liquid and/or vapor composition) and is applicable to all nonreacting chemical systems at subcritical conditions. Application of the developed algorithms to identification of erroneous published VLE data sets is demonstrated.

Original languageEnglish
Pages (from-to)3631-3640
Number of pages10
JournalJournal of Chemical and Engineering Data
Volume55
Issue number9
DOIs
Publication statusPublished - 2010 Sep 9

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Phase equilibria
Vapor pressure
Application programs
Vapors
Liquids
Chemical analysis

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)

Cite this

Kang, J. W., Diky, V., Chirico, R. D., Magee, J. W., Muzny, C. D., Abdulagatov, I., ... Frenkel, M. (2010). Quality assessment algorithm for vapor-liquid equilibrium data. Journal of Chemical and Engineering Data, 55(9), 3631-3640. https://doi.org/10.1021/je1002169

Quality assessment algorithm for vapor-liquid equilibrium data. / Kang, Jeong Won; Diky, Vladimir; Chirico, Robert D.; Magee, Joseph W.; Muzny, Chris D.; Abdulagatov, Ilmutdin; Kazakov, Andrei F.; Frenkel, Michael.

In: Journal of Chemical and Engineering Data, Vol. 55, No. 9, 09.09.2010, p. 3631-3640.

Research output: Contribution to journalArticle

Kang, JW, Diky, V, Chirico, RD, Magee, JW, Muzny, CD, Abdulagatov, I, Kazakov, AF & Frenkel, M 2010, 'Quality assessment algorithm for vapor-liquid equilibrium data', Journal of Chemical and Engineering Data, vol. 55, no. 9, pp. 3631-3640. https://doi.org/10.1021/je1002169
Kang JW, Diky V, Chirico RD, Magee JW, Muzny CD, Abdulagatov I et al. Quality assessment algorithm for vapor-liquid equilibrium data. Journal of Chemical and Engineering Data. 2010 Sep 9;55(9):3631-3640. https://doi.org/10.1021/je1002169
Kang, Jeong Won ; Diky, Vladimir ; Chirico, Robert D. ; Magee, Joseph W. ; Muzny, Chris D. ; Abdulagatov, Ilmutdin ; Kazakov, Andrei F. ; Frenkel, Michael. / Quality assessment algorithm for vapor-liquid equilibrium data. In: Journal of Chemical and Engineering Data. 2010 ; Vol. 55, No. 9. pp. 3631-3640.
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