Model Performances Evaluated for Infinite Dilution Activity Coefficients Prediction at 298.15 K

Research output: Contribution to journalArticleAcademicpeer-review

3 Citations (Scopus)

Abstract

The infinite dilution activity coefficient (γi∞) is often
applied to characterize solvent−solute interactions, and, when
accurately predicted, it can also serve as an early-stage solvent
selection tool. Ample data are available on the use of a variety of
models, which complicates decision making on which model to
apply and when to apply it. A comparative study was performed for
eight predictive models at 298.15 K, including the Hildebrand
parameter and the Hansen solubility parameters. Also, three group
contribution methods based on UNIFAC, COSMO-RS, the
Abraham model, and the MOSCED model were evaluated. Overall,
the MOSCED model and the Abraham model are most accurate for
molecular solvents and ionic liquids, respectively, with average
relative deviations of 16.2% ± 1.35% and 65.1% ± 4.50%.
Therefore, cautious decision making based on predicted γi
∞ in ionic liquids should always be done, because of the expected
significant deviations. A MOSCED model for ionic liquids could be a potential approach for higher accuracy.
Original languageEnglish
Pages (from-to)8903-8914
Number of pages11
JournalIndustrial and engineering chemistry research
Volume58
Issue number20
DOIs
Publication statusPublished - 29 Apr 2019

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Activity coefficients
Dilution
Ionic Liquids
Ionic liquids
Decision making
Solubility

Cite this

@article{100ee7c0eda143d7933a5a61a768bd19,
title = "Model Performances Evaluated for Infinite Dilution Activity Coefficients Prediction at 298.15 K",
abstract = "The infinite dilution activity coefficient (γi∞) is oftenapplied to characterize solvent−solute interactions, and, whenaccurately predicted, it can also serve as an early-stage solventselection tool. Ample data are available on the use of a variety ofmodels, which complicates decision making on which model toapply and when to apply it. A comparative study was performed foreight predictive models at 298.15 K, including the Hildebrandparameter and the Hansen solubility parameters. Also, three groupcontribution methods based on UNIFAC, COSMO-RS, theAbraham model, and the MOSCED model were evaluated. Overall,the MOSCED model and the Abraham model are most accurate formolecular solvents and ionic liquids, respectively, with averagerelative deviations of 16.2{\%} ± 1.35{\%} and 65.1{\%} ± 4.50{\%}.Therefore, cautious decision making based on predicted γi∞ in ionic liquids should always be done, because of the expectedsignificant deviations. A MOSCED model for ionic liquids could be a potential approach for higher accuracy.",
author = "Thomas Brouwer and B. Schuur",
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month = "4",
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doi = "10.1021/acs.iecr.9b00727",
language = "English",
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journal = "Industrial and engineering chemistry research",
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Model Performances Evaluated for Infinite Dilution Activity Coefficients Prediction at 298.15 K. / Brouwer, Thomas ; Schuur, B.

In: Industrial and engineering chemistry research, Vol. 58, No. 20, 29.04.2019, p. 8903-8914.

Research output: Contribution to journalArticleAcademicpeer-review

TY - JOUR

T1 - Model Performances Evaluated for Infinite Dilution Activity Coefficients Prediction at 298.15 K

AU - Brouwer, Thomas

AU - Schuur, B.

PY - 2019/4/29

Y1 - 2019/4/29

N2 - The infinite dilution activity coefficient (γi∞) is oftenapplied to characterize solvent−solute interactions, and, whenaccurately predicted, it can also serve as an early-stage solventselection tool. Ample data are available on the use of a variety ofmodels, which complicates decision making on which model toapply and when to apply it. A comparative study was performed foreight predictive models at 298.15 K, including the Hildebrandparameter and the Hansen solubility parameters. Also, three groupcontribution methods based on UNIFAC, COSMO-RS, theAbraham model, and the MOSCED model were evaluated. Overall,the MOSCED model and the Abraham model are most accurate formolecular solvents and ionic liquids, respectively, with averagerelative deviations of 16.2% ± 1.35% and 65.1% ± 4.50%.Therefore, cautious decision making based on predicted γi∞ in ionic liquids should always be done, because of the expectedsignificant deviations. A MOSCED model for ionic liquids could be a potential approach for higher accuracy.

AB - The infinite dilution activity coefficient (γi∞) is oftenapplied to characterize solvent−solute interactions, and, whenaccurately predicted, it can also serve as an early-stage solventselection tool. Ample data are available on the use of a variety ofmodels, which complicates decision making on which model toapply and when to apply it. A comparative study was performed foreight predictive models at 298.15 K, including the Hildebrandparameter and the Hansen solubility parameters. Also, three groupcontribution methods based on UNIFAC, COSMO-RS, theAbraham model, and the MOSCED model were evaluated. Overall,the MOSCED model and the Abraham model are most accurate formolecular solvents and ionic liquids, respectively, with averagerelative deviations of 16.2% ± 1.35% and 65.1% ± 4.50%.Therefore, cautious decision making based on predicted γi∞ in ionic liquids should always be done, because of the expectedsignificant deviations. A MOSCED model for ionic liquids could be a potential approach for higher accuracy.

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