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Abstract
In this paper we present the methodology for assessing the ionic liquids' viscosity at six temperature points (25, 35, 45, 50, 60 and 70 [C]), which utilizes only the in silico approach. The main idea of such assessment is based on the "correction equation" describing the correlation between experimentally measured viscosity and theoretically derived density (calculated with use of molecular mechanics), given at 6 different temperature points. The equation allows for recalculating the viscosity of ILs at 25 C to determine the viscosity of ILs at other, higher temperature. Since the equation needs the basic viscosity value (at 25 C) we additionally developed QSPR model that allows predicting it. According to our model, the viscosity of ILs is dependent to the size and branching of the cation and size, shape, symmetry and the vertical electron binding energy of IL's anion. With those novel tools, it is possible to predict the viscosity of new ionic liquids at different temperatures without the need of experimental measurements.
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Authors (14)
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Maciej Barycki
- University of Gdansk Laboratory of Environmental Chemometrics, Department of Chemistry
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Anita Sosnowska
- University of Gdansk Laboratory of Environmental Chemometrics, Department of Chemistry
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Agnieszka Gajewicz
- University of Gdansk Laboratory of Environmental Chemometrics, Department of Chemistry
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Dorota Wileńska mgr
- University of Gdansk Department of Chemistry
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Stefanie Uhl mgr
- HES-SO Arc, Institut des Microtechnologies Appliquees .
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Edith Laux dr
- HES-SO Arc, Institut des Microtechnologies Appliquees .
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Tony Journot
- HES-SO Arc, Institut des Microtechnologies Appliquees .
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Laure Jeandupeux
- HES-SO Arc, Institut des Microtechnologies Appliquees .
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Herbert Keppner prof.
- HES-SO Arc, Institut des Microtechnologies Appliquees .
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Tomasz Puzyn dr hab.
- University of Gdansk Laboratory of Environmental Chemometrics, Department of Chemistry
Cite as
Full text
- Publication version
- Accepted or Published Version
- DOI:
- Digital Object Identifier (open in new tab) 10.1016/j.fluid.2016.06.043
- License
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Details
- Category:
- Articles
- Type:
- artykuł w czasopiśmie wyróżnionym w JCR
- Published in:
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FLUID PHASE EQUILIBRIA
no. 427,
pages 9 - 17,
ISSN: 0378-3812 - Language:
- English
- Publication year:
- 2016
- Bibliographic description:
- Barycki M., Sosnowska A., Gajewicz A., Bobrowski M., Wileńska, D., Skurski P., Giełdoń A., Czaplewski C., Uhl S., Laux E., Journot T., Jeandupeux L., Keppner H., Puzyn T.: Temperature-dependent structure-property modeling of viscosity for ionic liquids// FLUID PHASE EQUILIBRIA. -Vol. 427, (2016), s.9-17
- DOI:
- Digital Object Identifier (open in new tab) 10.1016/j.fluid.2016.06.043
- Verified by:
- Gdańsk University of Technology
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