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

doi:10.1016/j.jiec.2018.12.038

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)

^*Corresponding author for this work

Sustainable Process Technology

Research output: Contribution to journal › Article › Academic › peer-review

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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 language	English
Pages (from-to)	364-373
Number of pages	10
Journal	Journal of Industrial and Engineering Chemistry
Volume	72
DOIs	https://doi.org/10.1016/j.jiec.2018.12.038
Publication status	Published - 25 Apr 2019

Keywords

Isothermal titration calorimetry
Liquid–liquid extraction
Molecular modeling
Phenol
Crboxylic acids
22/4 OA procedure

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10.1016/j.jiec.2018.12.038

improvingFinal published version, 1.13 MBLicence: Taverne

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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.",

keywords = "Isothermal titration calorimetry, Liquid–liquid extraction, Molecular modeling, Phenol, Crboxylic acids, 22/4 OA procedure",

author = "Sprakel, {Lisette M.J.} and Boelo Schuur",

year = "2019",

month = apr,

day = "25",

doi = "10.1016/j.jiec.2018.12.038",

language = "English",

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journal = "Journal of Industrial and Engineering Chemistry",

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publisher = "Korean Society of Industrial Engineering Chemistry",

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Improving understanding of solvent effects on intermolecular interactions in reactive liquid–liquid extraction with Isothermal Titration Calorimetry and molecular modeling. / Sprakel, Lisette M.J.; Schuur, Boelo (Corresponding Author).
In: Journal of Industrial and Engineering Chemistry, Vol. 72, 25.04.2019, p. 364-373.

Research output: Contribution to journal › Article › Academic › peer-review

TY - JOUR

T1 - Improving understanding of solvent effects on intermolecular interactions in reactive liquid–liquid extraction with Isothermal Titration Calorimetry and molecular modeling

AU - Sprakel, Lisette M.J.

AU - Schuur, Boelo

PY - 2019/4/25

Y1 - 2019/4/25

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

KW - 22/4 OA procedure

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DO - 10.1016/j.jiec.2018.12.038

M3 - Article

AN - SCOPUS:85059434505

SN - 1226-086X

VL - 72

SP - 364

EP - 373

JO - Journal of Industrial and Engineering Chemistry

JF - Journal of Industrial and Engineering Chemistry

ER -

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

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