title: 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.
authors.affiliation: Laboratory of Environmental Chemometrics, Department of Chemistry, University of Gdansk, Wita Stwosza 63, 80-308, Gdansk, Poland.
authors.forename: Anita
authors.initials: A
authors.lastname: Sosnowska
authors.affiliation: Laboratory of Environmental Chemometrics, Department of Chemistry, University of Gdansk, Wita Stwosza 63, 80-308, Gdansk, Poland.
authors.forename: Maciej
authors.initials: M
authors.lastname: Barycki
authors.affiliation: Laboratory of Environmental Chemometrics, Department of Chemistry, University of Gdansk, Wita Stwosza 63, 80-308, Gdansk, Poland.
authors.forename: Agnieszka
authors.initials: A
authors.lastname: Gajewicz
authors.affiliation: Department of Technical Physics and Applied Mathematics, Gdansk University of Technology, Narutowicza 11/12, 80-233, Gdansk, Poland.
authors.forename: Maciej
authors.initials: M
authors.lastname: Bobrowski
authors.affiliation: Department of Chemistry, University of Gdansk, Wita Stwosza 63, 80-308, Gdansk, Poland.
authors.forename: Sylwia
authors.initials: S
authors.lastname: Freza
authors.affiliation: Department of Chemistry, University of Gdansk, Wita Stwosza 63, 80-308, Gdansk, Poland.
authors.forename: Piotr
authors.initials: P
authors.lastname: Skurski
authors.affiliation: HES-SO Arc, Institut des Microtechnologies Appliquees, La Chaux-de Fonds, Switzerland.
authors.forename: Stefanie
authors.initials: S
authors.lastname: Uhl
authors.affiliation: HES-SO Arc, Institut des Microtechnologies Appliquees, La Chaux-de Fonds, Switzerland.
authors.forename: Edith
authors.initials: E
authors.lastname: Laux
authors.affiliation: HES-SO Arc, Institut des Microtechnologies Appliquees, La Chaux-de Fonds, Switzerland.
authors.forename: Tony
authors.initials: T
authors.lastname: Journot
authors.affiliation: HES-SO Arc, Institut des Microtechnologies Appliquees, La Chaux-de Fonds, Switzerland.
authors.forename: Laure
authors.initials: L
authors.lastname: Jeandupeux
authors.affiliation: HES-SO Arc, Institut des Microtechnologies Appliquees, La Chaux-de Fonds, Switzerland.
authors.forename: Herbert
authors.initials: H
authors.lastname: Keppner
authors.affiliation: Laboratory of Environmental Chemometrics, Department of Chemistry, University of Gdansk, Wita Stwosza 63, 80-308, Gdansk, Poland. t.puzyn@qsar.eu.org.
authors.forename: Tomasz
authors.initials: T
authors.lastname: Puzyn
keywords: computational chemistry; ionic liquids; materials science; redox chemistry; structure-activity relationships