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

doi:10.1016/j.fluid.2011.07.001

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

Department of Chemical and Biological Engineering

Research output: Contribution to journal › Article › peer-review

26 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 language	English
Pages (from-to)	68-75
Number of pages	8
Journal	Fluid Phase Equilibria
Volume	309
Issue number	1
DOIs	https://doi.org/10.1016/j.fluid.2011.07.001
Publication status	Published - 2011 Oct 15

Keywords

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

ASJC Scopus subject areas

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

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10.1016/j.fluid.2011.07.001

Cite this

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title = "A new method for evaluation of UNIFAC interaction parameters",

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.",

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AU - Kang, Jeong Won

AU - Diky, Vladimir

AU - Chirico, Robert D.

AU - Magee, Joseph W.

AU - Muzny, Chris D.

AU - Abdulagatov, Ilmutdin

AU - Kazakov, Andrei F.

AU - Frenkel, Michael

PY - 2011/10/15

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AB - 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.

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KW - Quality assessment

KW - Regression analysis

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KW - Vapor-liquid equilibrium

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A new method for evaluation of UNIFAC interaction parameters

Abstract

Keywords

ASJC Scopus subject areas

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