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*
  • *Corresponding author for this work

    Research output: Contribution to journalArticlepeer-review

    33 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

    Bibliographical note

    Copyright:
    Copyright 2014 Elsevier B.V., All rights reserved.

    ASJC Scopus subject areas

    • General Chemistry
    • General Chemical Engineering

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