Salt concentration dependence of the mechanical properties of LiPF6/poly(propylene glycol) acrylate electrolyte at a graphitic carbon interface: A reactive molecular dynamics study

Osvalds Verners, Alexey V. Lyulin, Angelo Simone

Research output: Contribution to journalArticleScientificpeer-review

2 Citations (Scopus)
35 Downloads (Pure)

Abstract

This reactive molecular dynamics study explores the salt concentration dependence of the viscoelastic and mechanical failure properties of a poly(propylene glycol)/LiPF6-based solid polymer electrolyte (SPE) at a graphitic carbon electrode interface. To account for the finite-size effect of interface-confined SPE films, the properties of two distinct film thicknesses are compared with the respective bulk properties. Additionally, the effect of uniaxial compression in the interface-normal direction on free energy profiles of Li-ion SPE-desolvation is studied.

Original languageEnglish
Pages (from-to)718-730
Number of pages13
JournalJournal of Polymer Science. Part B, Polymer Physics
Volume56
Issue number9
DOIs
Publication statusPublished - 1 May 2018

Keywords

  • failure properties
  • molecular dynamics
  • solid polymer electrolyte
  • viscoelastic properties

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