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

O. Verners, A.V. Lyulin, A. Simone

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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.

TaalEngels
Pagina's718-730
TijdschriftJournal of Polymer Science, Part B: Polymer Physics
DOI's
StatusGepubliceerd - 8 mrt 2018

Vingerafdruk

Propylene Glycol
acrylates
Glycols
propylene
Electrolytes
Propylene
Molecular dynamics
glycols
Polymers
Carbon
Salts
electrolytes
mechanical properties
molecular dynamics
salts
Mechanical properties
carbon
polymers
Free energy
Film thickness

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    Citeer dit

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    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.",
    keywords = "Failure properties, Molecular dynamics, Solid polymer electrolyte, Viscoelastic properties",
    author = "O. Verners and A.V. Lyulin and A. Simone",
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    KW - Failure properties

    KW - Molecular dynamics

    KW - Solid polymer electrolyte

    KW - Viscoelastic properties

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