title: Combined Computational Approach Based on Density Functional Theory and Artificial Neural Networks for Predicting The Solubility Parameters of Fullerenes.
abstract: The solubility of organic semiconductors in environmentally benign solvents is an important prerequisite for the widespread adoption of organic electronic appliances. Solubility can be determined by considering the cohesive forces in a liquid via Hansen solubility parameters (HSP). We report a numerical approach to determine the HSP of fullerenes using a mathematical tool based on artificial neural networks (ANN). ANN transforms the molecular surface charge density distribution (σ-profile) as determined by density functional theory (DFT) calculations within the framework of a continuum solvation model into solubility parameters. We validate our model with experimentally determined HSP of the fullerenes C60, PC61BM, bisPC61BM, ICMA, ICBA, and PC71BM and through comparison with previously reported molecular dynamics calculations. Most excitingly, the ANN is able to correctly predict the dispersive contributions to the solubility parameters of the fullerenes although no explicit information on the van der Waals forces is present in the σ-profile. The presented theoretical DFT calculation in combination with the ANN mathematical tool can be easily extended to other π-conjugated, electronic material classes and offers a fast and reliable toolbox for future pathways that may include the design of green ink formulations for solution-processed optoelectronic devices.
authors.affiliation: Institute of Materials for Electronics and Energy Technology (i-MEET), Friedrich-Alexander-Universität Erlangen-Nürnberg , Martensstrasse 7, 91058 Erlangen, Germany.
authors.forename: J Darío
authors.initials: JD
authors.lastname: Perea
authors.affiliation: Institute of Materials for Electronics and Energy Technology (i-MEET), Friedrich-Alexander-Universität Erlangen-Nürnberg , Martensstrasse 7, 91058 Erlangen, Germany.
authors.forename: Stefan
authors.initials: S
authors.lastname: Langner
authors.affiliation: Institute of Materials for Electronics and Energy Technology (i-MEET), Friedrich-Alexander-Universität Erlangen-Nürnberg , Martensstrasse 7, 91058 Erlangen, Germany.|Instituto de Telecomunicações, Instituto Superior Tecnico , Av. Rovisco Pais, P-1049-001 Lisboa, Portugal.
authors.forename: Michael
authors.initials: M
authors.lastname: Salvador
authors.affiliation: Department of Chemistry, University of Pannonia , Egyetem Street 10, H-8200 Veszprém, Hungary.
authors.forename: Janos
authors.initials: J
authors.lastname: Kontos
authors.affiliation: Department of Chemistry, University of Pannonia , Egyetem Street 10, H-8200 Veszprém, Hungary.
authors.forename: Gabor
authors.initials: G
authors.lastname: Jarvas
authors.affiliation: Institute of Materials for Electronics and Energy Technology (i-MEET), Friedrich-Alexander-Universität Erlangen-Nürnberg , Martensstrasse 7, 91058 Erlangen, Germany.
authors.forename: Florian
authors.initials: F
authors.lastname: Winkler
authors.affiliation: Bavarian Center for Applied Energy Research (ZAE Bayern) , Haberstrasse 2a, 91058 Erlangen, Germany.
authors.forename: Florian
authors.initials: F
authors.lastname: Machui
authors.affiliation: Lehrstuhl für Theoretische Chemie and Interdisciplinary Center for Interface Controlled Processes, Friedrich-Alexander-Universität Erlangen-Nürnberg , Egerlandstrasse 3, 91058 Erlangen, Germany.
authors.forename: Andreas
authors.initials: A
authors.lastname: Görling
authors.affiliation: Department of Chemistry, University of Pannonia , Egyetem Street 10, H-8200 Veszprém, Hungary.
authors.forename: Andras
authors.initials: A
authors.lastname: Dallos
authors.affiliation: Institute of Materials for Electronics and Energy Technology (i-MEET), Friedrich-Alexander-Universität Erlangen-Nürnberg , Martensstrasse 7, 91058 Erlangen, Germany.
authors.forename: Tayebeh
authors.initials: T
authors.lastname: Ameri
authors.affiliation: Institute of Materials for Electronics and Energy Technology (i-MEET), Friedrich-Alexander-Universität Erlangen-Nürnberg , Martensstrasse 7, 91058 Erlangen, Germany.|Bavarian Center for Applied Energy Research (ZAE Bayern) , Haberstrasse 2a, 91058 Erlangen, Germany.
authors.forename: Christoph J
authors.initials: CJ
authors.lastname: Brabec