Effect of temperature on concentrated electrolytes for advanced lithium ion batteries.

Salt-concentrated electrolytes are emerging as promising electrolytes for advanced lithium ion batteries (LIBs) that can offer high energy density and improved cycle life. To further improve these electrolytes, it is essential to understand their inherent behavior at various operating conditions of LIBs. Molecular dynamics (MD) simulations are extensively used to study various properties of electrolytes and explain the associated molecular-level phenomena. In this study, we use classical MD simulations to probe the properties of the concentrated electrolyte solution of 3 mol/kg lithium hexafluorophosphate (LiPF6) salt in the propylene carbonate solvent at various temperatures ranging from 298 to 378 K. Our results reveal that the properties such as ionic diffusivity and molar conductivity of a concentrated electrolyte are more sensitive to temperature compared to that of dilute electrolytes. The residence time analysis shows that temperature affects the Li+ ion solvation shell dynamics significantly. The effect of temperature on the transport and dynamic properties needs to be accounted carefully while designing better thermal management systems for batteries made with concentrated electrolytes to garner the advantages of these electrolytes.

• Publication year

  2021

• Venue

  Journal of Chemical Physics

• Publication date

  2021-06-07

• Fields of study

  Medicine, Materials Science, Chemistry, Engineering

• Identifiers
  DOI 10.1063/5.0049259PMID 34240968
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

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