Molecular dynamics modeling the Li-PolystyreneTFSI/PEO blend (original) (raw)

Solid State Ionics, 2014

Abstract

ABSTRACT Classical Molecular Dynamics (MD) simulation studies of the single-ion conductor lithium poly(4-styrenesul-fonyl(trifluorosulfonyl)imide) (PSTFSI) are for the first time presented here. The polymer electrolyte system comprises anions which are covalently bonded to a polymer backbone, thus rendering very high positive trans-port numbers. The studies here include a quantum chemistry based force field generation for this system and MD simulations of PSTFSI and a blend between PSTFSI and poly(ethylene oxide) (PEO). The simulations show that PEO acts as a very good solvent for the Li-ions, and that the transport properties are similar to Li-salt/PEO electro-lytes at room temperature conditions, while pure PSTFSI has very little Li mobility at all. Realistic Li diffusion co-efficients of ~1 × 10 −13 m 2 s −1 were generated for the PSTFSI/PEO blend.

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