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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
Author(s) -
Sosnowska Anita,
Barycki Maciej,
Gajewicz Agnieszka,
Bobrowski Maciej,
Freza Sylwia,
Skurski Piotr,
Uhl Stefanie,
Laux Edith,
Journot Tony,
Jeandupeux Laure,
Keppner Herbert,
Puzyn Tomasz
Publication year - 2016
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201600080
Subject(s) - redox , seebeck coefficient , quantitative structure–activity relationship , chemistry , applicability domain , ionic liquid , work (physics) , ionic bonding , thermoelectric effect , thermodynamics , computational chemistry , inorganic chemistry , ion , organic chemistry , stereochemistry , catalysis , physics
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/I 2 redox couple), which have the most influence on the Seebeck coefficient ( S e ) 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 S e . In addition, the QSPR model enables the values of S e 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 S e is also quantitatively described. Thus, it is possible to calculate how the value of S e will change with changing redox‐couple concentration. The presence of the LiI/I 2 redox couple in lower concentrations increases the values of S e , as expected.