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Supervised Machine Learning-Based Classification of Li-S Battery Electrolytes
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- Jeschke, Steffen, 1986 (author)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Johansson, Patrik, 1969 (author)
- Chalmers tekniska högskola,Chalmers University of Technology,Centre national de la recherche scientifique (CNRS)
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(creator_code:org_t)
- 2021-05-04
- 2021
- English.
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In: Batteries and Supercaps. - : Wiley. - 2566-6223. ; 4:7, s. 1156-1162
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Abstract
Subject headings
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- Machine learning (ML) approaches have the potential to create a paradigm shift in science, especially for multi-variable problems at different levels. Modern battery R&D is an area intrinsically dependent on proper understanding of many different molecular level phenomena and processes alongside evaluation of application level performance: energy, power, efficiency, life-length, etc. One very promising battery technology is Li-S batteries, but the polysulfide solubility in the electrolyte must be managed. Today, many different electrolyte compositions and concepts are evaluated, but often in a more or less trial-and-error fashion. Herein, we show how supervised ML can be applied to accurately classify different Li-S battery electrolytes a priori based on predicting polysulfide solubility. The developed framework is a combined density functional theory (DFT) and statistical mechanics (COSMO-RS) based quantitative structure-property relationship (QSPR) model which easily can be extended to other battery technologies and electrolyte properties.
Subject headings
- NATURVETENSKAP -- Data- och informationsvetenskap -- Annan data- och informationsvetenskap (hsv//swe)
- NATURAL SCIENCES -- Computer and Information Sciences -- Other Computer and Information Science (hsv//eng)
- TEKNIK OCH TEKNOLOGIER -- Annan teknik -- Övrig annan teknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Other Engineering and Technologies -- Other Engineering and Technologies not elsewhere specified (hsv//eng)
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Keyword
- polysulfide
- supervised machine learning
- solubility
- electrolyte design
- lithium-sulfur batteries
Publication and Content Type
- art (subject category)
- ref (subject category)
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