Algorithmic framework for quality assessment of phase equilibrium data

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

Research output: Contribution to journalArticle

17 Citations (Scopus)

Abstract

Data quality assessment procedures for various types of phase equilibrium data are reviewed and analyzed. Experimental data for vapor-liquid equilibrium (VLE), liquid-liquid equilibrium (LLE), solid-liquid equilibrium (SLE), infinite dilution activity coefficients (ACT), and excess enthalpy (HE) are used for interproperty consistency checks, together with relevant properties of pure compounds. These procedures are essential for validation of experimental data and development of high quality prediction and correlation models. A single framework involving consistency tests for all types of phase equilibria data is proposed, together with an algorithm implementation.

Original languageEnglish
Pages (from-to)2283-2293
Number of pages11
JournalJournal of Chemical and Engineering Data
Volume59
Issue number7
DOIs
Publication statusPublished - 2014 Jul 10

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Phase equilibria
Liquids
Activity coefficients
Dilution
Enthalpy

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., Kazakov, A. F., ... Frenkel, M. (2014). Algorithmic framework for quality assessment of phase equilibrium data. Journal of Chemical and Engineering Data, 59(7), 2283-2293. https://doi.org/10.1021/je500327k

Algorithmic framework for quality assessment of phase equilibrium data. / Kang, Jeong Won; Diky, Vladimir; Chirico, Robert D.; Magee, Joseph W.; Muzny, Chris D.; Kazakov, Andrei F.; Kroenlein, Kenneth; Frenkel, Michael.

In: Journal of Chemical and Engineering Data, Vol. 59, No. 7, 10.07.2014, p. 2283-2293.

Research output: Contribution to journalArticle

Kang, JW, Diky, V, Chirico, RD, Magee, JW, Muzny, CD, Kazakov, AF, Kroenlein, K & Frenkel, M 2014, 'Algorithmic framework for quality assessment of phase equilibrium data', Journal of Chemical and Engineering Data, vol. 59, no. 7, pp. 2283-2293. https://doi.org/10.1021/je500327k
Kang, Jeong Won ; Diky, Vladimir ; Chirico, Robert D. ; Magee, Joseph W. ; Muzny, Chris D. ; Kazakov, Andrei F. ; Kroenlein, Kenneth ; Frenkel, Michael. / Algorithmic framework for quality assessment of phase equilibrium data. In: Journal of Chemical and Engineering Data. 2014 ; Vol. 59, No. 7. pp. 2283-2293.
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