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|Title:||Group contribution modeling of activity coefficients in associating solutions containing water, alcohols and carboxylic acids|
Bottini, Susana B.
|Citation:||Ferreira, Olga, Orge, Beatriz; Foco, Gloria; Bottini, Susana B. (2002) - Group contribution modeling of activity coefficients in associating solutions containing water, alcohols and carboxylic acids. In Proceedings of the VI Iberoamerican Conference on Phase Equilibria and Fluid Properties for Process Desig. Iguazu, Argentina.|
|Abstract:||A modified UNIFAC group contribution model for the prediction of activity coefficients in associating solutions (A-UNIFAC) is applied to calculate phase equilibria in binary and ternary mixtures of associating and non-associating species, including alcohols, water, carboxylic acids, esters, alkanes, aromatic hydrocarbons and alkyl chlorides. Self- and cross-association in these mixtures is adequately described by the definition of a single hydrogen-bonding group. The new model is able to give good predictions of vapor-liquid equilibria, liquid-liquid equilibria and infinite dilution activity coefficients, using a single set of group-interaction parameters.|
|Appears in Collections:||DTQB - Artigos em Proceedings Não Indexados ao ISI/Scopus|
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