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Thermophysical properties of glyceline-water mixtures investigated by molecular modelling.
Baz, Jörg; Held, Christoph; Pleiss, Jürgen; Hansen, Niels.
Afiliação
  • Baz J; Institute of Thermodynamics and Thermal Process Engineering, University of Stuttgart, Pfaffenwaldring 9, 70569 Stuttgart, Germany. hansen@itt.uni-stuttgart.de.
  • Held C; Department of Biochemical and Chemical Engineering, Laboratory of Thermodynamics, Technische Universität Dortmund, Emil-Figge-Str. 70, 44227 Dortmund, Germany.
  • Pleiss J; Institute of Biochemistry and Technical Biochemistry, University of Stuttgart, Allmandring 31, 70569 Stuttgart, Germany.
  • Hansen N; Institute of Thermodynamics and Thermal Process Engineering, University of Stuttgart, Pfaffenwaldring 9, 70569 Stuttgart, Germany. hansen@itt.uni-stuttgart.de.
Phys Chem Chem Phys ; 21(12): 6467-6476, 2019 Mar 28.
Article em En | MEDLINE | ID: mdl-30840001
ABSTRACT
The effect of water content on the static and dynamic properties of the deep eutectic solvent glyceline is studied using molecular dynamics (MD) simulations. Static properties are additionally calculated using the PC-SAFT equation of state. Force fields calibrated on water-free glyceline show predictive power for density and water activity over the entire composition range. In contrast, the PC-SAFT approach using pseudo one-component or two-component modelling strategies performed better for the density or the water activity, respectively. The MD simulations show that at low water content, the hydrogen-bond network between glycerol molecules as well as between glycerol and the cholinium cation is hardly affected by the water molecules while at higher water content, glycerol-glycerol hydrogen bonds are replaced by glycerol-water hydrogen bonds indicating the formation of an aqueous solution accompanied by a strong decrease of the shear viscosity. At the same time, the thermodynamic activity of water increases such that the MD simulations are able to guide the optimal composition with respect to requirements in biocatalytic applications such as low viscosity and low water activity. The combined application of PC-SAFT to efficiently predict static properties and molecular dynamics simulations to predict static and dynamic properties offers a powerful framework in solvent design applications.

Texto completo: 1 Base de dados: MEDLINE Tipo de estudo: Prognostic_studies Idioma: En Ano de publicação: 2019 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Tipo de estudo: Prognostic_studies Idioma: En Ano de publicação: 2019 Tipo de documento: Article