Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 17, Issue 5, Pages 3394-3401Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4cp04338c
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Funding
- Barbara Mez-Starck Foundation
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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 Paretooptimal candidates.
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