Improving understanding of solvent effects on intermolecular interactions in reactive liquid–liquid extraction with Isothermal Titration Calorimetry and molecular modeling

Lisette M.J. Sprakel, Boelo Schuur (Corresponding Author)

Research output: Contribution to journalArticleAcademicpeer-review

3 Citations (Scopus)

Abstract

Isothermal Titration Calorimetry (ITC) and molecular modeling (MM) were combined with liquid-liquid equilibrium data to obtain better understanding of solvent effects on complexation in reactive liquid–liquid extraction. Two examples with ample extraction literature available were studied, acetic acid extraction and phenol extraction. Interactions with binary solvents were studied. Based on the insight and quantification of complexation with MM and ITC, models describing the liquid-liquid equilibrium (LLE) were formulated and validated with experiments, showing that ITC can predict LLE. ITC together with MM indeed can yield additional insight in complexation behavior in reactive liquid–liquid extraction and may guide solvent selection procedures.

Original languageEnglish
Pages (from-to)364-373
Number of pages10
JournalJournal of Industrial and Engineering Chemistry
Volume72
DOIs
Publication statusPublished - 25 Apr 2019

Fingerprint

Molecular modeling
Calorimetry
Titration
Liquids
Complexation
Phenol
Acetic acid
Acetic Acid
Phenols
Experiments

Keywords

  • Isothermal titration calorimetry
  • Liquid–liquid extraction
  • Molecular modeling
  • Phenol
  • Crboxylic acids

Cite this

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title = "Improving understanding of solvent effects on intermolecular interactions in reactive liquid–liquid extraction with Isothermal Titration Calorimetry and molecular modeling",
abstract = "Isothermal Titration Calorimetry (ITC) and molecular modeling (MM) were combined with liquid-liquid equilibrium data to obtain better understanding of solvent effects on complexation in reactive liquid–liquid extraction. Two examples with ample extraction literature available were studied, acetic acid extraction and phenol extraction. Interactions with binary solvents were studied. Based on the insight and quantification of complexation with MM and ITC, models describing the liquid-liquid equilibrium (LLE) were formulated and validated with experiments, showing that ITC can predict LLE. ITC together with MM indeed can yield additional insight in complexation behavior in reactive liquid–liquid extraction and may guide solvent selection procedures.",
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AU - Schuur, Boelo

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N2 - Isothermal Titration Calorimetry (ITC) and molecular modeling (MM) were combined with liquid-liquid equilibrium data to obtain better understanding of solvent effects on complexation in reactive liquid–liquid extraction. Two examples with ample extraction literature available were studied, acetic acid extraction and phenol extraction. Interactions with binary solvents were studied. Based on the insight and quantification of complexation with MM and ITC, models describing the liquid-liquid equilibrium (LLE) were formulated and validated with experiments, showing that ITC can predict LLE. ITC together with MM indeed can yield additional insight in complexation behavior in reactive liquid–liquid extraction and may guide solvent selection procedures.

AB - Isothermal Titration Calorimetry (ITC) and molecular modeling (MM) were combined with liquid-liquid equilibrium data to obtain better understanding of solvent effects on complexation in reactive liquid–liquid extraction. Two examples with ample extraction literature available were studied, acetic acid extraction and phenol extraction. Interactions with binary solvents were studied. Based on the insight and quantification of complexation with MM and ITC, models describing the liquid-liquid equilibrium (LLE) were formulated and validated with experiments, showing that ITC can predict LLE. ITC together with MM indeed can yield additional insight in complexation behavior in reactive liquid–liquid extraction and may guide solvent selection procedures.

KW - Isothermal titration calorimetry

KW - Liquid–liquid extraction

KW - Molecular modeling

KW - Phenol

KW - Crboxylic acids

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