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Modelling Bulk Electrolytes and Electrolyte Interfaces with Atomistic Machine Learning
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.ORCID iD: 0000-0002-5769-5558
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.ORCID iD: 0000-0002-2383-7298
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.ORCID iD: 0000-0003-2352-0458
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2021 (English)In: Batteries & Supercaps, E-ISSN 2566-6223, Vol. 4, no 4, p. 585-595Article, review/survey (Refereed) Published
Abstract [en]

Batteries and supercapacitors are electrochemical energy storage systems which involve multiple time-scales and length-scales. In terms of the electrolyte which serves as the ionic conductor, a molecular-level understanding of the corresponding transport phenomena, electrochemical (thermal) stability and interfacial properties is crucial for optimizing the device performance and achieving safety requirements. To this end, atomistic machine learning is a promising technology for bridging microscopic models and macroscopic phenomena. Here, we provide a timely snapshot of recent advances in this area. This includes technical considerations that are particularly relevant for modelling electrolytes as well as specific examples of both bulk electrolytes and associated interfaces. A perspective on methodological challenges and new applications is also discussed.

Place, publisher, year, edition, pages
WILEY-V C H VERLAG GMBH John Wiley & Sons, 2021. Vol. 4, no 4, p. 585-595
Keywords [en]
Materials Modelling, Machine Learning, Neural Network, Electrolyte, Interface
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-454621DOI: 10.1002/batt.202000262ISI: 000604327200001OAI: oai:DiVA.org:uu-454621DiVA, id: diva2:1598726
Funder
Swedish Research Council, 2019-05012Swedish Research Council, 2019-04824Available from: 2021-09-29 Created: 2021-09-29 Last updated: 2024-01-15Bibliographically approved

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Shao, YunqiKnijff, LisanneHermansson, KerstiZhang, Chao

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