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Towards the Application of Structure-Property Relationship Modeling in Materials Science: Predicting the Seebeck Coefficient for Ionic Liquid/Redox Couple Systems
Abstract
This work focuses on determining the influence of both ionic liquid (IL) type and redox couple concentration on Seebeck coefficient values of such a system. The quantitative structure property relationship (QSPR) and read-across techniques are proposed as methods to identify structural features of ILs (mixed with LiI/I2 redox couple), which have the most influence on the Seebeck coefficient (Se) values of the system. ILs consisting of small, symmetric cations and anions with high values of vertical electron binding energy are recognized as those with the highest values of Se. In addition, the QSPR model enables the values of Se to be predicted for each IL that belongs to the applicability domain of the model. The influence of the redox-couple concentration on values of Se is also quantitatively described. Thus, it is possible to calculate how the value of Se will change with changing redox-couple concentration. The presence of the LiI/I2 redox couple in lower concentrations increases the values of Se, as expected.
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Authors (12)
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Anita Sosnowska dr inż.
- University of Gdansk Laboratory of Environmental Chemometrics, Department of Chemistry
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Maciej Barycki
- 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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Stefanie Uhl mgr
- HES-SO Arc, Institut des Microtechnologies Appliquees, La Chaux-de Fonds, Switzerland .
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Edith Laux dr
- HES-SO Arc, Institut des Microtechnologies Appliquees, La Chaux-de Fonds, Switzerland .
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Tony Journot
- HES-SO Arc, Institut des Microtechnologies Appliquees, La Chaux-de Fonds, Switzerland .
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Laure Jeandupeux
- HES-SO Arc, Institut des Microtechnologies Appliquees, La Chaux-de Fonds, Switzerland .
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Herbert Keppner prof.
- HES-SO Arc, Institut des Microtechnologies Appliquees, La Chaux-de Fonds, Switzerland .
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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) 10.1002/cphc.201600080
- License
- Copyright (2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)
Keywords
Details
- Category:
- Articles
- Type:
- artykuł w czasopiśmie wyróżnionym w JCR
- Published in:
-
CHEMPHYSCHEM
no. 17,
edition 11,
pages 1591 - 1600,
ISSN: 1439-4235 - Language:
- English
- Publication year:
- 2016
- Bibliographic description:
- Sosnowska A., Barycki M., Gajewicz A., Bobrowski M., Freza S., Skurski P., Uhl S., Laux E., Journot T., Jeandupeux L., Keppner H., Puzyn T.: Towards the Application of Structure-Property Relationship Modeling in Materials Science: Predicting the Seebeck Coefficient for Ionic Liquid/Redox Couple Systems// CHEMPHYSCHEM. -Vol. 17, iss. 11 (2016), s.1591-1600
- DOI:
- Digital Object Identifier (open in new tab) 10.1002/cphc.201600080
- Verified by:
- Gdańsk University of Technology
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