Publicação
Group contribution modeling of activity coefficients in associating solutions containing water, alcohols and carboxylic acids
| Resumo: | 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. |
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| Autores principais: | Ferreira, Olga |
| Outros Autores: | Orge, Beatriz; Foco, Gloria; Bottini, Susana B. |
| Assunto: | Activity coefficient Association Group contribution |
| Ano: | 2002 |
| País: | Portugal |
| Tipo de documento: | comunicação em conferência |
| Tipo de acesso: | acesso restrito |
| Instituição associada: | Instituto Politécnico de Bragança |
| Idioma: | inglês |
| Origem: | Biblioteca Digital do IPB |
| Resumo: | 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. |
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