Measuring and Modeling Activity Coefficients in Aqueous Amino-Acid Solutions

Held, Christoph; Cameretti, Luca F.; Sadowski, Gabriele

doi:10.1021/ie100088c

Cited by 134 publications

(123 citation statements)

References 71 publications

(91 reference statements)

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“…15 However, highly concentrated sugar solutions (e.g., relevant for juices) deviate more strongly from the ideal behavior. In Figure 3b, it was shown that osmotic coefficients of binary galactose/water and mannose/water solutions are almost equal.…”

Section: Thermodynamic Properties Of Binary Sugar/water Solutionsmentioning

confidence: 99%

“…According to the results of our previous works on biomolecules 15 these parameters are best fitted to solution data (solution densities, activity or osmotic coefficients, solubilities). In this work, only osmotic coefficients and solution densities were used to estimate the pure-component parameters for each sugar (references listed in Table 2).…”

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confidence: 99%

“…These parameters are applied to predict single-sugar solubility in pure solvents (water, ethanol, or methanol) and in solvent mixtures (water/ethanol, water/methanol) as well as osmotic coefficients in aqueous solutions containing two or more sugars. This study uses the Perturbed-Chain Statistical Association Fluid Theory (PC-SAFT) framework because it has already proven flexibility and performance in modeling complex systems containing biomolecules (amino acids, [14][15][16] osmolytes, 17 urea 18 ) as well as electrolytes [19][20][21][22] in aqueous solutions. The pure-component parameters of the sugars were determined by fitting to experimental solution densities and osmotic coefficients of binary sugar/water mixtures only.…”

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Modeling thermodynamic properties of aqueous single‐solute and multi‐solute sugar solutions with PC‐SAFT

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The Perturbed-Chain Statistical Association Fluid Theory is applied to simultaneously describe various thermodynamic properties (solution density, osmotic coefficient, solubility) of aqueous solutions containing a monosaccharide or a disaccharide. The 13 sugars considered within this work are: glucose, fructose, fucose, xylose, maltose, mannitol, mannose, sorbitol, xylitol, galactose, lactose, trehalose, and sucrose. Four adjustable parameters (three pure-sugar parameters and a k ij between sugar and water that was allowed to depend linearly on temperature) were obtained from solution densities and osmotic coefficients of binary sugar/water solutions at 298.15 K available in literature. Using these parameters, the sugar solubility in water and in ethanol could be predicted satisfactorily. Further, osmotic coefficients and solubility in aqueous solutions containing two solutes (sugar/sugar, sugar/salt) were predicted (no additional k ij parameters between the two solutes) reasonably. The model was also applied to predict the solubility of a sugar in a solvent mixture (e.g., water/ethanol) without additional fitting parameters. V C 2013 American Institute of Chemical Engineers AIChE J, 59: [4794][4795][4796][4797][4798][4799][4800][4801][4802][4803][4804][4805] 2013

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Section: Thermodynamic Properties Of Binary Sugar/water Solutionsmentioning

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Modeling thermodynamic properties of aqueous single‐solute and multi‐solute sugar solutions with PC‐SAFT

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“…to the gas solubility in ILs. For the case that very accurate model descriptions are desired, the k ij is allowed to depend on temperature [35].…”

Section: Epc-saftmentioning

confidence: 99%

Modeling imidazolium-based ionic liquids with ePC-SAFT. Part II. Application to H2S and synthesis-gas components

Held

Sadowski

2014

Fluid Phase Equilibria

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a b s t r a c t ePC-SAFT was used to model the gas solubility in ionic liquids (ILs) ] (n = 2, 4, 6 and 8). For the ePC-SAFT modeling, each IL was considered to be completely dissociated into a cation and an anion. Each ion was modeled as a non-spherical species exerting repulsive, dispersive and Coulomb forces. CO, H 2 and O 2 were modeled as non-spherical molecules exerting repulsive and dispersive forces, and H 2 S was modeled as a non-spherical, associating molecule. ePC-SAFT reasonably predicts the gas solubility in the considered gas/IL mixtures. In order to describe the experimental gas solubilities quantitatively in a broad temperature and pressure range, one ion-specific binary interaction parameter between the IL-anion and the gas was applied, which was allowed to depend linearly on temperature.

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“…This is specially required for CO 2 as the CO 2 solubility in ILs can vary from very low to more than 80% in mole fraction. The Perturbed-Chain SAFT (PC-SAFT) model has been proposed [18] and widely used for systems containing non-polar as well as associating and polar substances including gases, solvents, biomolecules, and polymers [19][20][21][22][23][24][25][26]. The polar term has been included to consider the multi-polar interactions [27][28][29].…”

Section: Introductionmentioning

confidence: 99%

Modeling imidazolium-based ionic liquids with ePC-SAFT

Held

Sadowski

2012

Fluid Phase Equilibria

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a b s t r a c t ePC-SAFT was used to investigate the density and gas solubilities in imidazolium-based ionic liquids (ILs) applying different modeling strategies. The ion-based strategy including a Debye-Hückel Helmholtzenergy term to represent the ionic interactions describes the experimental data best. For this strategy, the IL was considered to be completely dissociated into a cation and an anion. Each ion was modeled as non-spherical species exerting repulsive, dispersive, and Coulomb forces. A set of ePC-SAFT parameters for seven ions was obtained by fitting to reliable density data of pure ILs up to 1000 bar with a fitting error of 0.14% on average. The model can be used to quantitatively extrapolate the density of pure ILs at temperatures from 283 to 473 K and pressures up to 3000 bar. Moreover, this strategy allows predicting CO 2 solubilities in ILs between 293 and 450 K and up to 950 bar. Applying the same set of IL parameters, the much lower solubility of CH 4 compared to CO 2 can also be predicted with ePC-SAFT.

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Measuring and Modeling Activity Coefficients in Aqueous Amino-Acid Solutions

Cited by 134 publications

References 71 publications

Modeling thermodynamic properties of aqueous single‐solute and multi‐solute sugar solutions with PC‐SAFT

Modeling thermodynamic properties of aqueous single‐solute and multi‐solute sugar solutions with PC‐SAFT

Modeling imidazolium-based ionic liquids with ePC-SAFT. Part II. Application to H2S and synthesis-gas components

Modeling imidazolium-based ionic liquids with ePC-SAFT

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