Publicação
Extension of the A-UNIFAC model to mixtures of cross- and self-associating compounds
| Resumo: | In the present work an extended UNIFAC group contribution model is used to calculate activity coefficients in solutions containing alcohols, water, carboxylic acids, esters, alkanes and aromatic hydrocarbons. The limiting expressions for the association contribution to the activity coefficients at infinite dilution are presented and discussed. A new set of interaction parameters between associating and non-associating functional groups is reported. This set of parameters is applied in the association model to predict vapor–liquid, liquid–liquid equilibrium and infinite dilution activity coefficients. |
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| Autores principais: | Ferreira, Olga |
| Outros Autores: | Macedo, Maria E.; Bottini, Susana B. |
| Assunto: | Model Activity coefficient Association Group-contribution |
| Ano: | 2005 |
| País: | Portugal |
| Tipo de documento: | artigo |
| Tipo de acesso: | acesso restrito |
| Instituição associada: | Instituto Politécnico de Bragança |
| Idioma: | inglês |
| Origem: | Biblioteca Digital do IPB |
| Resumo: | In the present work an extended UNIFAC group contribution model is used to calculate activity coefficients in solutions containing alcohols, water, carboxylic acids, esters, alkanes and aromatic hydrocarbons. The limiting expressions for the association contribution to the activity coefficients at infinite dilution are presented and discussed. A new set of interaction parameters between associating and non-associating functional groups is reported. This set of parameters is applied in the association model to predict vapor–liquid, liquid–liquid equilibrium and infinite dilution activity coefficients. |
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