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

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 structureproperty 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.