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Advisor(s)
Abstract(s)
A modifed UNIFAC group contribution model for the prediction of activity coefficients in associating mixtures was proposed recently (Mengarelli et al., 1999). In the present work, the model is extended to carboxylic acids by defining a general associating group which allows a straightforward extension to multicomponent mixtures. The residual UNIFAC local composition term is re-parameterized in order to take into account only dispersive forces between associating and inert functional groups. Good correlation and prediction of experimental VLE, LLE and g∞ data for mixtures containing water, acids, alcohols and inert compounds are obtained.
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Citation
Ferreira, Olga; Brignole, Esteban A.; Bottini, Susana B.; Macedo, Eugénia A. (2001). A general group contribution model for activity coefficients in associating solutions. In 8th International Chemical Engineering Conference. CHEMPOR’. Aveiro. p.501-508