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A New Method for Evaluation of UNIFAC Interaction Parameters

Published

Author(s)

Jeongwon Kang, Vladimir Diky, Robert D. Chirico, Joe W. Magee, Chris D. Muzny, Ilmutdin M. Abdulagatov, Andrei F. Kazakov, Michael D. Frenkel

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 (original UNIFAC and KT-UNFAC) 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 measured/calculated variables and assessment of quality factors evaluated on the basis of a set of consistency tests for VLE data. Validity and effectiveness of the proposed method are discussed.
Citation
Fluid Phase Equilibria
Volume
309

Keywords

Consistency Test, Quality Assessment, Regression Analysis, UNIFAC, KT-UNIFAC, Vapor-Liquid Equilibrium
Created July 1, 2011, Updated February 19, 2017