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Group‐contribution estimation of activity coefficients in nonideal liquid mixtures
Author(s) -
Fredenslund Aage,
Jones Russell L.,
Prausnitz John M.
Publication year - 1975
Publication title -
aiche journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.958
H-Index - 167
eISSN - 1547-5905
pISSN - 0001-1541
DOI - 10.1002/aic.690210607
Subject(s) - unifac , uniquac , activity coefficient , group contribution method , chemistry , thermodynamics , group (periodic table) , binary number , organic chemistry , non random two liquid model , phase equilibrium , aqueous solution , phase (matter) , mathematics , physics , arithmetic
A group‐contribution method is presented for the prediction of activity coefficients in nonelectrolyte liquid mixtures. The method combines the solution‐of‐functional‐groups concept with a model for activity coefficients based on an extension of the quasi chemical theory of liquid mixtures (UNIQUAC). The resulting UNIFAC model ( UNI QUAC F unctional‐group A ctivity C oefficients) contains two adjustable parameters per pair of functional groups. By using group‐interaction parameters obtained from data reduction, activity coefficients in a large number of binary and multicomponent mixtures may be predicted, often with good accuracy. This is demonstrated for mixtures containing water, hydrocarbons, alcohols, chlorides, nitriles, ketones, amines, and other organic fluids in the temperature range 275° to 400°K.