Title of article :
Molecular dynamics modeling the Li-PolystyreneTFSI/PEO blend
Author/Authors :
Brandell، نويسنده , , Daniel and Kasemنgi، نويسنده , , Heiki and Tamm، نويسنده , , Tarmo and Aabloo، نويسنده , , Alvo، نويسنده ,
Issue Information :
هفته نامه با شماره پیاپی سال 2014
Abstract :
Classical Molecular Dynamics (MD) simulation studies of the single-ion conductor lithium poly(4-styrenesulfonyl(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 transport 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 electrolytes at room temperature conditions, while pure PSTFSI has very little Li mobility at all. Realistic Li diffusion coefficients of ~ 1 × 10− 13 m2 s− 1 were generated for the PSTFSI/PEO blend.
Keywords :
lithium battery , Polymer electrolyte , Molecular dynamics , Single-ion conduction
Journal title :
Solid State Ionics
Journal title :
Solid State Ionics