Analysis of the UNIFAC-Type Group-Contribution Models at the Highly Dilute Region. 1. Limitations of the Combinatorial and Residual Expressions

An analysis of the behavior of UNIFAC-type group-contribution models at the infinite-dilution region is presented. It is shown that the modified UNIFAC and Entropic-FV combinatorial expressions account satisfactorily for the combinatorial effects, but not the Flory−Huggins and original UNIFAC ones....

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Bibliographic Details
Published in:Industrial & engineering chemistry research 1997-11, Vol.36 (11), p.4965-4972
Main Authors: Voutsas, Epaminondas C, Tassios, Dimitrios P
Format: Article
Language:English
Subjects:
Chemical thermodynamics
Chemistry
Exact sciences and technology
General and physical chemistry
General. Theory
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Summary:An analysis of the behavior of UNIFAC-type group-contribution models at the infinite-dilution region is presented. It is shown that the modified UNIFAC and Entropic-FV combinatorial expressions account satisfactorily for the combinatorial effects, but not the Flory−Huggins and original UNIFAC ones. It is also shown that available residual terms fail to account sufficiently for the residual effects, performing actually better when combined with the aforementioned poorer Flory−Huggins and original UNIFAC combinatorial expressions. The ensuing implications of these limitations of the residual terms on the accuracy of infinite-dilution activity coefficient correlation are then demonstrated.
ISSN:0888-5885
1520-5045
DOI:10.1021/ie960770c