Vapor-liquid equilibriums by UNIFAC group contribution. Revision and extension. 3

Macedo, Eugénia A.; Weidlich, Ulrich; Gmehling, Juergen; Rasmussen, Peter

doi:10.1021/i200023a023

Cited by 178 publications

(89 citation statements)

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“…Besides, the LLE parameter table has not been revised or extended since its original publication. There are only 39 groups in this table, against more than 100 in the original UNIFAC VLE parameter table and its revisions (Gmehling et al, 1982;Macedo et al, 1983;Tiegs et al, 1987;Hansen et al, 1991). On the above discussion, it seems natural to study the application of the VLE parameter tables to the molecular design of solvents for liquidliquid extraction.…”

Section: Liquid Extraction and Unifac Parameter Tablesmentioning

confidence: 97%

Computer‐aided molecular design of solvents for separation processes

et al. 1994

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The search, for potential solvents for liquid extraction and extractive distillation is carried out through a group contribution molecular design of solvents (MOLDES) approach. A set of submolecular groups (UNIFAC) is used for the synthesis of molecular structures with desired solvent properties. Submolecular group combination (linking) properties are characterized to ensure the chemical feasibility of the MOLDES generated molecular structures. The size of the combinatorialproblem posed by the molecular synthesis procedure is reduced by group selection and by imposing physical and molecular constraints at different stages. Criteria are developed for solvent evaluation and the reliability of the VLE and the LLE UNIFAC parameter tables for solvent screening are compared with experimental data for the recovery of oxychemicals by liquid extraction from dilute aqueous solutions.

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Section: Liquid Extraction and Unifac Parameter Tablesmentioning

confidence: 97%

Computer‐aided molecular design of solvents for separation processes

et al. 1994

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“…1977), and a subsequent series of articles provided a large number of group-group interaction parameters (Gmehling et al, 1982;Macedo et al, 1983;Hansen et al, 1991;Fredenslund and Sørensen, 1994;Wittig et al, 2003). UNIFAC is simple to use because it requires no experimental mixture data; as a result, UNIFAC became immensely popular, despite its limitations, especially for dilute solutions.…”

Section: Thermodynamic Properties From Group Contributionsmentioning

confidence: 99%

Thermodynamics of fluid‐phase equilibria for standard chemical engineering operations

2004

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“…Groups already available on UNIFAC VLE parameter tables (Gmehling et al, 1982;Macedo et al, 1983;Tiegs et al, 1987;Hansen et al, 1991) have been used, and when necessary, new groups have been defined according to the group-contribution concept. As we used the unsymmetric convention and molality scale for the activity coefficients, some conversions had to be made.…”

Section: *Dhmentioning

confidence: 99%

Solubility of Amino Acids: A Group-Contribution Model Involving Phase and Chemical Equilibria

Pinho¹,

Silva²,

Macedo³

1994

Ind. Eng. Chem. Res.

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A new model is proposed to represent the solubility behavior of 14 amino acids and 5 small peptides in water. The UNIFAC model is combined with a Debye-Huckel term to describe the activity coefficients of the species present in the biomolecule/water system. New groups have been defined according to the group-contribution concept, and chemical equilibrium is taken into account simultaneously with the physical equilibrium. To estimate the new interaction parameters, molal activity coefficient data from the literature were used. These parameters, in addition to solubility data, were the basis for the correlation of the solubility product of the amino acids. Using this approach, satisfactory results were obtained in the representation and prediction of the solubilities of amino acids in aqueous solutions at different conditions of temperature and pH.

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Vapor-liquid equilibriums by UNIFAC group contribution. Revision and extension. 3

Cited by 178 publications

References 0 publications

Computer‐aided molecular design of solvents for separation processes

Computer‐aided molecular design of solvents for separation processes

Thermodynamics of fluid‐phase equilibria for standard chemical engineering operations

Solubility of Amino Acids: A Group-Contribution Model Involving Phase and Chemical Equilibria

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