New modified UNIFAC parameters using critically evaluated phase equilibrium data

Jeong Won Kang, Vladimir Diky, Michael Frenkel

Research output: Contribution to journalArticle

28 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 languageEnglish
Pages (from-to)128-141
Number of pages14
JournalFluid Phase Equilibria
Volume388
DOIs
Publication statusPublished - 2015 Feb 5

Fingerprint

Phase equilibria
Liquids
liquids
Activity coefficients
Dilution
Specific heat
liquid-vapor equilibrium
Enthalpy
Screening
dilution
screening
enthalpy
specific heat
inclusions
coefficients
predictions
interactions

Keywords

  • Consistency test
  • NIST-modified UNIFAC
  • Quality assessment
  • Regression analysis

ASJC Scopus subject areas

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

Cite this

New modified UNIFAC parameters using critically evaluated phase equilibrium data. / Kang, Jeong Won; Diky, Vladimir; Frenkel, Michael.

In: Fluid Phase Equilibria, Vol. 388, 05.02.2015, p. 128-141.

Research output: Contribution to journalArticle

@article{33c432e88ae540cc9029de61a2789c4f,
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.",
keywords = "Consistency test, NIST-modified UNIFAC, Quality assessment, Regression analysis",
author = "Kang, {Jeong Won} and Vladimir Diky and Michael Frenkel",
year = "2015",
month = "2",
day = "5",
doi = "10.1016/j.fluid.2014.12.042",
language = "English",
volume = "388",
pages = "128--141",
journal = "Fluid Phase Equilibria",
issn = "0378-3812",
publisher = "Elsevier",

}

TY - JOUR

T1 - New modified UNIFAC parameters using critically evaluated phase equilibrium data

AU - Kang, Jeong Won

AU - Diky, Vladimir

AU - Frenkel, Michael

PY - 2015/2/5

Y1 - 2015/2/5

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.

KW - Consistency test

KW - NIST-modified UNIFAC

KW - Quality assessment

KW - Regression analysis

UR - http://www.scopus.com/inward/record.url?scp=84920997610&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84920997610&partnerID=8YFLogxK

U2 - 10.1016/j.fluid.2014.12.042

DO - 10.1016/j.fluid.2014.12.042

M3 - Article

AN - SCOPUS:84920997610

VL - 388

SP - 128

EP - 141

JO - Fluid Phase Equilibria

JF - Fluid Phase Equilibria

SN - 0378-3812

ER -