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Advisor(s)
Abstract(s)
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.
Description
Keywords
Activity coefficient Association Group contribution
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.