title: Large-scale virtual high-throughput screening for the identification of new battery electrolyte solvents: computing infrastructure and collective properties.
abstract: A volunteer computing approach is presented for the purpose of screening a large number of molecular structures with respect to their suitability as new battery electrolyte solvents. Collective properties like melting, boiling and flash points are evaluated using COSMOtherm and quantitative structure-property relationship (QSPR) based methods, while electronic structure theory methods are used for the computation of electrochemical stability window estimators. Two application examples are presented: first, the results of a previous large-scale screening test (PCCP, 2014, 16, 7919) are re-evaluated with respect to the mentioned collective properties. As a second application example, all reasonable nitrile solvents up to 12 heavy atoms are generated and used to illustrate a suitable filter protocol for picking Pareto-optimal candidates.
authors.affiliation: Institute for Theoretical Chemistry, Ulm University, Albert-Einstein-Allee 11, 89069 Ulm, Germany. martin.korth@uni-ulm.de.
authors.forename: Tamara
authors.initials: T
authors.lastname: Husch
authors.forename: Nusret Duygu
authors.initials: ND
authors.lastname: Yilmazer
authors.forename: Andrea
authors.initials: A
authors.lastname: Balducci
authors.forename: Martin
authors.initials: M
authors.lastname: Korth