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

Siqueira, Leonardo J. A.; Ribeiro, Mauro C. C.
December 2006
Journal of Chemical Physics;12/7/2006, Vol. 125 Issue 21, p214903
Academic Journal
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.


Related Articles

  • Simulation of polyethylene oxide: Improved structure using better models for hydrogen and flexible walls. Halley, J. W.; Duan, Yuhua; Nielsen, B.; Redfern, Paul C.; Curtiss, Larry A. // Journal of Chemical Physics;8/22/2001, Vol. 115 Issue 8 

    We describe calculations of the structure of amorphous polyethylene oxide using a previously reported model, but with better treatment of hydrogen positions and in a code which allows relaxation of stresses in the polymerized sample by Rahman-Parrinello techniques. We also report the effects of...

  • Lithium Mobility in Lithium-Montmorillonite/Poly(Ethylene Oxide) Electrolytes: A Molecular Dynamics Simulation Study. Afifah, Hasna; Tanuwijaya, Viny V.; Nugraha; Dipojono, Hermawan K. // Advanced Materials Research;2014, Issue 893, p834 

    Classical molecular dynamic simulation was performed on electrolyte system of lithiummontmorillonite/ poly(ethylene oxide) to investigate mobility behavior of lithium once it had been absorbed into montmorillonite's octahedral site. Temperature of 100, 200, and 300 K were chosen for measurement...

  • Polymer-ionic liquid ternary systems for Li-battery electrolytes: Molecular dynamics studies of LiTFSI in a EMIm-TFSI and PEO blend. Costa, Luciano T.; Bing Sun; Jeschull, Fabian; Brandell, Daniel // Journal of Chemical Physics;2015, Vol. 143 Issue 2, p1 

    This paper presents atomistic molecular dynamics simulation studies of lithium bis(trifluoromethane) sulfonylimide (LiTFSI) in a blend of 1-ethyl-3-methylimidazolium (EMIm)-TFSI and poly(ethylene oxide) (PEO), which is a promising electrolyte material for Li- and Li-ion batteries. Simulations of...

  • A molecular dynamics model of the amorphous regions of polyethylene oxide. Lin, Bin; Boinske, P. T.; Halley, J. W. // Journal of Chemical Physics;7/22/1996, Vol. 105 Issue 4, p1668 

    We report a molecular dynamics model of the amorphous regions of polyethylene oxide for use in study of the ionic transport mechanisms in this polymer when it is used as an electrolyte in batteries. The model is produced by beginning with a molecular dynamics of dimethyl ether which we have...

  • A computer simulation study of the chain configurations in poly(ethylene oxide)-homolog melts. Neyertz, Sylvie; Brown, David // Journal of Chemical Physics;6/22/1995, Vol. 102 Issue 24, p9725 

    The configurations of a series of diethyl ether chain molecules with the general formula C2H5–O–(CH2–CH2–O)m–C2H5, i.e., homologs of poly(ethylene oxide), PEO, have been determined from NpT molecular dynamics simulations of the pure melts at 400 K. The fraction...

  • On the aggregation of Poly(Ethylene Oxide) in water. Magazu`, S.; Branca, C.; Faraone, A.; Maisano, G.; Migliardo, P.; Villari, V. // AIP Conference Proceedings;2000, Vol. 513 Issue 1, p146 

    The topic dealt concerns with a study of the structural and dynamical properties of aqueous solutions of Poly(Ethylene Oxide) (PEO) by means different spectroscopic techniques. All the findings show that aggregation processes do not constitute an inherent property of the PEO-water system. In...

  • Slow dynamics features in aqueous solutions of high molecular weight Poly(Ethylene Oxide). Faraone, A.; Branca, C.; Magazu`, S.; Maisano, G.; Migliardo, P.; Villari, V. // AIP Conference Proceedings;2000, Vol. 513 Issue 1, p118 

    In this contribution results of Photon Correlation Spectroscopy measurements on aqueous solutions of high molecular weight Poly(Ethylene Oxide) in the semidilute regime are reported. They clearly reveal the existence of two distinct k[sup 2]-dependent processes on far different time scales: a...

  • A dynamical theory of unimolecular ionic dissociation reactions in polar solvents. Zichi, Dominic A.; Hynes, James T. // Journal of Chemical Physics;2/15/1988, Vol. 88 Issue 4, p2513 

    A dynamical theory for the rates of unimolecular dissociations in polar solvents is constructed. Two classes of dissociation reactions, with dipolar and ionic transition states, are considered, and the theory is illustrated for a generalized continuum model water solvent. The rate of charge...

  • Dynamics of caged ions in glassy ionic conductors. Habasaki, J.; Ngai, K. L.; Hiwatari, Y. // Journal of Chemical Physics;5/1/2004, Vol. 120 Issue 17, p8195 

    At sufficiently high frequency and low temperature, the dielectric responses of glassy, crystalline, and molten ionic conductors all invariably exhibit nearly constant loss. This ubiquitous characteristic occurs in the short-time regime when the ions are still caged, indicating that it could be...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics