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^*

^*Corresponding author for this work

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

27 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

General Chemical Engineering
General Physics and Astronomy
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.",

keywords = "Consistency test, KT-UNIFAC, Quality assessment, Regression analysis, UNIFAC, Vapor-liquid equilibrium",

author = "Kang, \{Jeong Won\} and Vladimir Diky and Chirico, \{Robert D.\} and Magee, \{Joseph W.\} and Muzny, \{Chris D.\} and Ilmutdin Abdulagatov and Kazakov, \{Andrei F.\} and Michael Frenkel",

year = "2011",

month = oct,

day = "15",

doi = "10.1016/j.fluid.2011.07.001",

language = "English",

volume = "309",

pages = "68--75",

journal = "Fluid Phase Equilibria",

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TY - JOUR

T1 - A new method for evaluation of UNIFAC interaction parameters

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

Y1 - 2011/10/15

N2 - 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.

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.

KW - Consistency test

KW - KT-UNIFAC

KW - Quality assessment

KW - Regression analysis

KW - UNIFAC

KW - Vapor-liquid equilibrium

UR - https://www.scopus.com/pages/publications/80051572669

U2 - 10.1016/j.fluid.2011.07.001

DO - 10.1016/j.fluid.2011.07.001

M3 - Article

AN - SCOPUS:80051572669

SN - 0378-3812

VL - 309

SP - 68

EP - 75

JO - Fluid Phase Equilibria

JF - Fluid Phase Equilibria

IS - 1

ER -

A new method for evaluation of UNIFAC interaction parameters

Abstract

Keywords

ASJC Scopus subject areas

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