TITLE

Molecular dynamics simulation of the polymer electrolyte poly(ethylene oxide)/LiClO4. II. Dynamical properties

AUTHOR(S)
Siqueira, Leonardo J. A.; Ribeiro, Mauro C. C.
PUB. DATE
December 2006
SOURCE
Journal of Chemical Physics;12/7/2006, Vol. 125 Issue 21, p214903
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
The dynamical properties of the polymer electrolyte poly(ethylene oxide) (PEO)/LiClO4 have been investigated by molecular dynamics simulations. The effect of changing salt concentration and temperature was evaluated on several time correlation functions. Ionic displacements projected on different directions reveal anisotropy in short-time (rattling) and long-time (diffusive) dynamics of Li+ cations. It is shown that ionic mobility is coupled to the segmental motion of the polymeric chain. Structural relaxation is probed by the intermediate scattering function F(k,t) at several wave vectors. Good agreement was found between calculated and experimental F(k,t) for pure PEO. A remarkable slowing down of polymer relaxation is observed upon addition of the salt. The ionic conductivity estimated by the Nernst-Einstein equation is approximately ten times higher than the actual conductivity calculated by the time correlation function of charge current.
ACCESSION #
23420843

 

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