Activity modelling of the solid-liquid equilibrium of deep eutectic solvents

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Abstract

Compared to conventional solvents used in the chemical industry, deep eutectic solvents (DESs) are considered as promising potentially sustainable solvents. DESs are binary mixtures and the resulting liquid mixture is characterized by a large melting point depression with respect to the melting temperatures of its constituents. The relative melting point depression becomes larger as the two components have stronger attractive interactions, resulting in non-ideal behavior. The compositional range over which such binary mixtures are liquids is set by the location of the solid-liquid phase boundary. Here we present experimental phase diagrams of various recent and new DESs that vary in the degree of non-ideality. We investigate whether thermodynamic models are able to describe the solid-liquid equilibria and focus on relating the parameters of these models to the non-ideal behavior, including asymmetric behavior of the activity coefficients. It is shown that the orthogonal Redlich-Kister-like polynomial (OP) expansion, including an additional first order term, provides an accurate description. This theory can be considered as an extension of regular solution theory and enables physical interpretation of the fit parameters.

Original languageEnglish
Pages (from-to)1341–1349
Number of pages9
JournalPure and Applied Chemistry
Volume91
Issue number8
DOIs
Publication statusPublished - 1 Aug 2019

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Eutectics
Liquids
Melting point
Binary mixtures
Activity coefficients
Phase boundaries
Chemical industry
Phase diagrams
Polynomials
Thermodynamics

Keywords

  • deep eutectic solvent
  • eutectic mixture
  • ISSP-18
  • phase behavior
  • solid-liquid coexistence
  • thermodynamic modelling

Cite this

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title = "Activity modelling of the solid-liquid equilibrium of deep eutectic solvents",
abstract = "Compared to conventional solvents used in the chemical industry, deep eutectic solvents (DESs) are considered as promising potentially sustainable solvents. DESs are binary mixtures and the resulting liquid mixture is characterized by a large melting point depression with respect to the melting temperatures of its constituents. The relative melting point depression becomes larger as the two components have stronger attractive interactions, resulting in non-ideal behavior. The compositional range over which such binary mixtures are liquids is set by the location of the solid-liquid phase boundary. Here we present experimental phase diagrams of various recent and new DESs that vary in the degree of non-ideality. We investigate whether thermodynamic models are able to describe the solid-liquid equilibria and focus on relating the parameters of these models to the non-ideal behavior, including asymmetric behavior of the activity coefficients. It is shown that the orthogonal Redlich-Kister-like polynomial (OP) expansion, including an additional first order term, provides an accurate description. This theory can be considered as an extension of regular solution theory and enables physical interpretation of the fit parameters.",
keywords = "deep eutectic solvent, eutectic mixture, ISSP-18, phase behavior, solid-liquid coexistence, thermodynamic modelling",
author = "Kollau, {Laura J.B.M.} and Mark Vis and {van den Bruinhorst}, Adriaan and {de With}, Gijsbertus and Remco Tuinier",
year = "2019",
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T1 - Activity modelling of the solid-liquid equilibrium of deep eutectic solvents

AU - Kollau, Laura J.B.M.

AU - Vis, Mark

AU - van den Bruinhorst, Adriaan

AU - de With, Gijsbertus

AU - Tuinier, Remco

PY - 2019/8/1

Y1 - 2019/8/1

N2 - Compared to conventional solvents used in the chemical industry, deep eutectic solvents (DESs) are considered as promising potentially sustainable solvents. DESs are binary mixtures and the resulting liquid mixture is characterized by a large melting point depression with respect to the melting temperatures of its constituents. The relative melting point depression becomes larger as the two components have stronger attractive interactions, resulting in non-ideal behavior. The compositional range over which such binary mixtures are liquids is set by the location of the solid-liquid phase boundary. Here we present experimental phase diagrams of various recent and new DESs that vary in the degree of non-ideality. We investigate whether thermodynamic models are able to describe the solid-liquid equilibria and focus on relating the parameters of these models to the non-ideal behavior, including asymmetric behavior of the activity coefficients. It is shown that the orthogonal Redlich-Kister-like polynomial (OP) expansion, including an additional first order term, provides an accurate description. This theory can be considered as an extension of regular solution theory and enables physical interpretation of the fit parameters.

AB - Compared to conventional solvents used in the chemical industry, deep eutectic solvents (DESs) are considered as promising potentially sustainable solvents. DESs are binary mixtures and the resulting liquid mixture is characterized by a large melting point depression with respect to the melting temperatures of its constituents. The relative melting point depression becomes larger as the two components have stronger attractive interactions, resulting in non-ideal behavior. The compositional range over which such binary mixtures are liquids is set by the location of the solid-liquid phase boundary. Here we present experimental phase diagrams of various recent and new DESs that vary in the degree of non-ideality. We investigate whether thermodynamic models are able to describe the solid-liquid equilibria and focus on relating the parameters of these models to the non-ideal behavior, including asymmetric behavior of the activity coefficients. It is shown that the orthogonal Redlich-Kister-like polynomial (OP) expansion, including an additional first order term, provides an accurate description. This theory can be considered as an extension of regular solution theory and enables physical interpretation of the fit parameters.

KW - deep eutectic solvent

KW - eutectic mixture

KW - ISSP-18

KW - phase behavior

KW - solid-liquid coexistence

KW - thermodynamic modelling

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