Towards the Application of Structure–Property Relationship Modeling in Materials Science: Predicting the Seebeck Coefficient for Ionic Liquid/Redox Couple Systems |
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| Authors: | Dr Anita Sosnowska Maciej Barycki Dr Agnieszka Gajewicz Dr Maciej Bobrowski Dr Sylwia Freza Prof Piotr Skurski Stefanie Uhl Edith Laux Tony Journot Laure Jeandupeux Prof Herbert Keppner Dr Tomasz Puzyn |
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| Institution: | 1. Laboratory of Environmental Chemometrics, Department of Chemistry, University of Gdansk, Gdansk, Poland;2. Department of Technical Physics and Applied Mathematics, Gdansk University of Technology, Gdansk, Poland;3. Department of Chemistry, University of Gdansk, Gdansk, Poland;4. HES-SO Arc, Institut des Microtechnologies Appliquees, La Chaux-de Fonds, Switzerland |
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| 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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| Keywords: | computational chemistry ionic liquids materials science redox chemistry structure– activity relationships |
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