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Molecular Dynamics Simulations of the Ionic Conductivity: From Aqueous Electrolytes to Polymer Electrolytes
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.ORCID iD: 0000-0002-7167-0840
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.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
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2019 (English)Conference paper, Oral presentation with published abstract (Other academic)
Abstract [en]

Lithium batteries are electrochemical devices which involve multiple time-scale and length-scale to achieve its optimal performance and safety requirement. In terms of the electrolyte which serves as the ionic conductor, a molecular-level understanding of the corresponding transport phenomenon is crucial for the rational design. In this talk, we will report our recent progress on molecular dynamics simulations of ionic conductivities in different types of electrolytes. These include: 1) LiCl solution which is a prototype system for strongly dissociated 1-1 electrolytes; 2) Alkaline electrolyte NaOH where the conduction mechanism involves the interchange of chemical and hydrogen bonds; 3) Polymer electrolytes in which both bond polarity and solvent polarity can play important roles. An outlook on using machine-learning as a multi-scale modelling tool for investigating ion transport and dielectric properties will be also given.

Place, publisher, year, edition, pages
2019.
National Category
Materials Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-400341OAI: oai:DiVA.org:uu-400341DiVA, id: diva2:1380997
Conference
The Electrochemical Society Meeting
Funder
StandUpeSSENCE - An eScience CollaborationAvailable from: 2019-12-19 Created: 2019-12-19 Last updated: 2019-12-19

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http://ma.ecsdl.org/content/MA2019-01/40/1943.short

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