New modified UNIFAC parameters using critically evaluated phase equilibrium data

Jeong Won Kang; Vladimir Diky; Michael Frenkel

doi:10.1016/j.fluid.2014.12.042

New modified UNIFAC parameters using critically evaluated phase equilibrium data

Jeong Won Kang, Vladimir Diky, Michael Frenkel

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

56 Citations (Scopus)

Abstract

New modified UNIFAC property prediction model parameters are reported for 89 main groups and 984 group-group interactions using critically evaluated phase equilibrium data including vapor-liquid equilibrium (VLE), liquid-liquid equilibrium (LLE), solid-liquid equilibrium (SLE), excess enthalpy (HE), infinite dilution activity coefficient (AINF) and excess heat capacity (CPE) data. The new algorithmic framework for quality assessment of phase equilibrium data is applied for qualifying the consistency of data and screening out possible erroneous data. Substantial improvement over previous versions of UNIFAC is observed due to inclusion of experimental data from recent publications and proper weighting based on a quality assessment procedure. The systems requiring further verification of phase equilibrium data were identified where insufficient number of experimental data points is available or where existing data are conflicting.

Original language	English
Pages (from-to)	128-141
Number of pages	14
Journal	Fluid Phase Equilibria
Volume	388
DOIs	https://doi.org/10.1016/j.fluid.2014.12.042
Publication status	Published - 2015 Feb 5

Keywords

Consistency test
NIST-modified UNIFAC
Quality assessment
Regression analysis

ASJC Scopus subject areas

General Chemical Engineering
Physical and Theoretical Chemistry
General Physics and Astronomy

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10.1016/j.fluid.2014.12.042

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title = "New modified UNIFAC parameters using critically evaluated phase equilibrium data",

abstract = "New modified UNIFAC property prediction model parameters are reported for 89 main groups and 984 group-group interactions using critically evaluated phase equilibrium data including vapor-liquid equilibrium (VLE), liquid-liquid equilibrium (LLE), solid-liquid equilibrium (SLE), excess enthalpy (HE), infinite dilution activity coefficient (AINF) and excess heat capacity (CPE) data. The new algorithmic framework for quality assessment of phase equilibrium data is applied for qualifying the consistency of data and screening out possible erroneous data. Substantial improvement over previous versions of UNIFAC is observed due to inclusion of experimental data from recent publications and proper weighting based on a quality assessment procedure. The systems requiring further verification of phase equilibrium data were identified where insufficient number of experimental data points is available or where existing data are conflicting.",

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AU - Kang, Jeong Won

AU - Diky, Vladimir

AU - Frenkel, Michael

PY - 2015/2/5

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N2 - New modified UNIFAC property prediction model parameters are reported for 89 main groups and 984 group-group interactions using critically evaluated phase equilibrium data including vapor-liquid equilibrium (VLE), liquid-liquid equilibrium (LLE), solid-liquid equilibrium (SLE), excess enthalpy (HE), infinite dilution activity coefficient (AINF) and excess heat capacity (CPE) data. The new algorithmic framework for quality assessment of phase equilibrium data is applied for qualifying the consistency of data and screening out possible erroneous data. Substantial improvement over previous versions of UNIFAC is observed due to inclusion of experimental data from recent publications and proper weighting based on a quality assessment procedure. The systems requiring further verification of phase equilibrium data were identified where insufficient number of experimental data points is available or where existing data are conflicting.

AB - New modified UNIFAC property prediction model parameters are reported for 89 main groups and 984 group-group interactions using critically evaluated phase equilibrium data including vapor-liquid equilibrium (VLE), liquid-liquid equilibrium (LLE), solid-liquid equilibrium (SLE), excess enthalpy (HE), infinite dilution activity coefficient (AINF) and excess heat capacity (CPE) data. The new algorithmic framework for quality assessment of phase equilibrium data is applied for qualifying the consistency of data and screening out possible erroneous data. Substantial improvement over previous versions of UNIFAC is observed due to inclusion of experimental data from recent publications and proper weighting based on a quality assessment procedure. The systems requiring further verification of phase equilibrium data were identified where insufficient number of experimental data points is available or where existing data are conflicting.

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KW - Quality assessment

KW - Regression analysis

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New modified UNIFAC parameters using critically evaluated phase equilibrium data

Abstract

Keywords

ASJC Scopus subject areas

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