Towards the Application of Structure–Property Relationship Modeling in Materials Science: Predicting the Seebeck Coefficient for Ionic Liquid/Redox Couple Systems | Zendy

Sosnowska Anita | Zendy; Barycki Maciej | Zendy; Gajewicz Agnieszka | Zendy; Bobrowski Maciej | Zendy; Freza Sylwia | Zendy; Skurski Piotr | Zendy; Uhl Stefanie | Zendy; Laux Edith | Zendy; Journot Tony | Zendy; Jeandupeux Laure | Zendy; Keppner Herbert | Zendy; Puzyn Tomasz | Zendy

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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.

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