Molecular dynamics simulation of the polymer electrolyte poly(ethylene oxide)/LiClO4. II. Dynamical properties
作者： Leonardo J. A. Siqueira , Mauro C. C. Ribeiro
DOI: 10.1063/1.2400221
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摘要: The dynamical properties of the polymer electrolyte poly(ethylene oxide) (PEO)∕LiClO4 have been investigated by molecular dynamics simulations. effect changing salt concentration and temperature was evaluated on several time correlation functions. Ionic displacements projected different directions reveal anisotropy in short-time (rattling) long-time (diffusive) Li+ cations. It is shown that ionic mobility coupled to segmental motion polymeric chain. Structural relaxation probed intermediate scattering function F(k,t) at wave vectors. Good agreement found between calculated experimental for pure PEO. A remarkable slowing down observed upon addition salt. conductivity estimated Nernst-Einstein equation approximately ten times higher than actual charge current.
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