Estimation of mixture properties from first- and second-order group contributions with the UNIFAC model

Jeong Won Kang, Jens Abildskov, Rafiqul Gani, José Cobas

Research output: Contribution to journalArticle

53 Citations (Scopus)

Abstract

A new UNIFAC (extended model), to be called KT-UNIFAC, is proposed for estimation of mixture properties (activity coefficients and excess enthalpies) for vapor-liquid equilibrium from group contributions. Estimation is performed at two levels: the basic level uses contributions from first-order simple groups, while the second level uses a small set of second-order groups having the first-order groups as building blocks. The role of the second-order groups is to consider, to some extent, the proximity effects and to distinguish among isomers. In the second-order UNIFAC model (Fluid Phase Equilib. 1999, 158, 349), the excess Gibbs function is calculated as a sum of a first-order combinatorial contribution, a first-order residual contribution, and a second-order residual contribution. The sets of first- and second-order groups have been revised and extended. The performance of this KT-UNIFAC model has been tested through correlation and prediction of vapor-liquid equilibria, infinite dilution activity coefficients, and excess enthalpies covering data involving 4413 binary mixtures and 27 ternary systems. Compared with some of the currently used versions of UNIFAC, the KT-UNIFAC model makes significant improvements in accuracy while providing a much wider range of applicability.

Original languageEnglish
Pages (from-to)3260-3273
Number of pages14
JournalIndustrial and Engineering Chemistry Research
Volume41
Issue number13
Publication statusPublished - 2002 Jun 26
Externally publishedYes

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activity coefficient
Activity coefficients
enthalpy
Phase equilibria
Enthalpy
liquid
Ternary systems
Binary mixtures
Isomers
Dilution
dilution
Fluids
fluid
prediction
isomer
effect

ASJC Scopus subject areas

  • Polymers and Plastics
  • Environmental Science(all)
  • Chemical Engineering (miscellaneous)

Cite this

Estimation of mixture properties from first- and second-order group contributions with the UNIFAC model. / Kang, Jeong Won; Abildskov, Jens; Gani, Rafiqul; Cobas, José.

In: Industrial and Engineering Chemistry Research, Vol. 41, No. 13, 26.06.2002, p. 3260-3273.

Research output: Contribution to journalArticle

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