Electrochimica Acta, Vol.57, 228-236, 2011
Branched polyethylene/poly(ethylene oxide) as a host matrix for Li-ion battery electrolytes: A molecular dynamics study
This article discusses the structural and dynamic properties of a model polymer electrolyte system suitable for Li-ion batteries, investigated by Molecular Dynamics simulations at 293 K. It consists of a non-polar polyethylene backbone, onto which polar oligomeric polyethylene oxide side-chains of length 4-15 EO units are attached. LiPF(6) salt is dissolved into the matrix to a concentration corresponding to a Li:EO ratio of 1:12. It is found that the system display significantly higher mobility values that linear PEO using the same concentration, which is attributed to the high side-chain dynamics and the polar/non-polar topology of the system. An optimum side-chain length of 10 EO units is found for many properties, such as the dissolution of salt, although the Li(+) ion diffusion was found to be the highest for side-chain lengths of 15 EO units: 1.54 x 10(-13) m(2) s(-1). (C) 2011 Elsevier Ltd. All rights reserved.