Group contribution modeling of activity coefficients in associating solutions c...

• Autor(es): Ferreira, Olga ; Orge, Beatriz ; Foco, Gloria ; Bottini, Susana B.
• Data: 2002
• Identificador Persistente: http://hdl.handle.net/10198/2176
• Origem: Biblioteca Digital do IPB
• Assunto(s): Activity coefficient; Association; Group contribution
• Tipo de Documento: Documento de conferência
• Idioma: Inglês

Descrição

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.