Large-scale virtual high-throughput screening for the identification of new battery electrolyte solvents: computing infrastructure and collective properties,10.1039/C4CP04338C

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Lactoyl-CoA 全氟丁基戊烷白叶藤碱全氟己基辛烷新白叶藤碱壳寡糖特色专题-生物多肽

Large-scale virtual high-throughput screening for the identification of new battery electrolyte solvents: computing infrastructure and collective properties

Tamara Husch,Nusret Duygu Yilmazer,Andrea Balducci,Martin Korth

Physical Chemistry Chemical Physics Pub Date : 12/10/2014 00:00:00 , DOI:10.1039/C4CP04338C

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.