Application of Infinite Dilution Activity Coefficients for Determining Binary Equation of State Parameters

Schacht, C.; Zubeir, Lawien F.; Loos, Theo W. de; Groß, Joachim

doi:10.1021/ie100259e

Cited by 24 publications

(28 citation statements)

References 54 publications

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“…In literature, this technique has been used with many different polymeric materials, always with good results 16, 17. Another important point is that it has been demonstrated that the obtained values with this technique (at solvent infinite dilution conditions) can be extrapolated to the overall composition range 18…”

Section: Introductionmentioning

confidence: 95%

Thermodynamic interactions of EVA copolymer‐solvent systems by inverse gas chromatography measurements

Camacho

Díez

Ovejero

et al. 2012

J of Applied Polymer Sci

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The solubility parameter and the Flory-Huggins interaction parameter of two EVA (ethylene-vinyl acetate) copolymers, each one with different vinyl acetate content, are calculated by using inverse gas chromatography technique. The influence of the vinyl acetate percentage is analyzed and indicates that the polymer-solvent interactions are stronger in the case of the copolymer with the highest vinyl acetate percentage. The results also point to the fact that the most favorable solvents for the studied materials are the aromatic-type ones. Finally, from the calculated values of the polymer solubility parameter (16.3 MPa 0.5 for EVA 460 and 15.1 MPa 0.5 for EVA410, at 50 C), it can be noticed that the solubility parameter of the EVA copolymer with the largest vinyl acetate content is the closest to the solubility parameter of pure vinyl acetate.

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Section: Introductionmentioning

confidence: 95%

Thermodynamic interactions of EVA copolymer‐solvent systems by inverse gas chromatography measurements

Camacho

Díez

Ovejero

et al. 2012

J of Applied Polymer Sci

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“…33 There has been considerable interest in predicting these coefficients 18–21,30,33–42 due to their use in phase equilibria studies in chemical engineering applications. 14,15,29,36…”

Section: Methodsmentioning

confidence: 99%

Infinite Dilution Activity Coefficients as Constraints for Force Field Parametrization and Method Development

Matos

Calabró²,

Mobley

2019

J. Chem. Theory Comput.

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Molecular simulations begin with an underlying energy model or force field, and from this, can predict diverse physical properties. However, force fields were often developed with relatively limited datasets, yet accuracy for diverse properties across a broad chemical space is desirable, so tests of such accuracy are particularly important. Here, to this end, we calculate 237 infinite dilution activity coefficients (IDACs), comparing with experimental values from NIST’s ThermoML database. We found that calculated IDAC values correlate strongly with experiment (Pearson R of 0.92±0.01), and allow us to identify specific functional groups which appear to present challenges to the force field employed. One potentially valuable aspect of IDACs, as compared to solvation free energies which have been frequently employed as force field tests, is that the same molecules serve both as solutes and solvents in different cases, allowing us to ensure force fields are not overly tuned to one particular environment or solvent.

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“…For example, limiting activity coefficients can be used to determine partition coefficients for a dilute species between two phases, which is critical in predicting the bio-accumulation of long-lived chemicals in the environment and food chain [2]. Furthermore, limiting activity coefficients of each component in a binary mixture can be used to parameterize binary interaction excess Gibbs free energy models to make phase equilibrium calculations over an entire range of concentrations [8,[11][12][13]. These parameterizations are particularly advantageous for maximizing the efficiency of separation processes, which comprise a large majority of chemical plant operations and costs.…”

Section: Introductionmentioning

confidence: 99%

Assessment of the SM12, SM8, and SMD Solvation Models for Predicting Limiting Activity Coefficients at 298.15 K

Roese¹,

Heintz²,

Uzat³

et al. 2020

Preprint

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The SMx (x= 12, 8, or D) universal solvent models are implicit solvent models which using electronic structure calculations can compute solvation free energies at 298.15 K. While solvation free energy is an important thermophysical property, within the thermodynamic modeling of phase equilibrium, limiting (or infinite dilution) activity coefficients are preferred since they may be used to parameterize excess Gibbs free energy models to model phase equilibrium. Conveniently, the two quantities are related. Therefore the present study was performed to assess the ability to use the SMx universal solvent models to predict limiting activity coefficients. Two methods of calculating the limiting activity coefficient where compared: 1) The solvation free energy and self-solvation free energy were both predicted and 2) the self-solvation free energy was computed using readily available vapor pressure data. Overall the first method is preferred as it results in a cancellation of errors, specifically for the case in which water is a solute. The SM12 model was compared to both UNIFAC and MOSCED. MOSCED was the highest performer, yet had the smallest available compound inventory. UNIFAC and SM12 exhibited comparable performance. Therefore further exploration and research should be conducted into the viability of using the SMx models for phase equilibrium calculations.

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Application of Infinite Dilution Activity Coefficients for Determining Binary Equation of State Parameters

Cited by 24 publications

References 54 publications

Thermodynamic interactions of EVA copolymer‐solvent systems by inverse gas chromatography measurements

Thermodynamic interactions of EVA copolymer‐solvent systems by inverse gas chromatography measurements

Infinite Dilution Activity Coefficients as Constraints for Force Field Parametrization and Method Development

Assessment of the SM12, SM8, and SMD Solvation Models for Predicting Limiting Activity Coefficients at 298.15 K

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