Lithium ion transport in a model of amorphous polyethylene oxide

Boinske, P. T.; Curtiss, Larry A.; Halleý, J. W.; Lin, Bin; Sutjianto, A.

doi:10.1007/bf01185677

Cited by 24 publications

(20 citation statements)

References 8 publications

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“…The calculated number of ethylene oxide units (EOs) that bind to one lithium ion is about 10. Recent molecular dynamics simulation68–73 studies for bulk systems have been performed to investigate the structural and dynamical properties of ion/ion and ion/polymer interactions at the molecular level. The amorphous phase in a polymer electrolyte is mainly responsible for ion transport.…”

Section: Resultsmentioning

confidence: 99%

Morphology of Lithium‐Containing Diblock Copolymer Thin Films

Metwalli

Nie

Körstgens

et al. 2011

Macro Chemistry & Physics

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The morphology of block‐copolymer, ion‐conductive, electrolyte thin films is studied. Based on PS‐b‐PEO and the alkali salt Li[N(CF3SO2)2], hybrid structures are probed as a function of Li/PEO ratio. Using optical microscopy, AFM and grazing incidence SAXS, films of 50 nm thickness are probed right after spin‐coating. Below a critical Li/PEO weight ratio of 0.015, the crystallization of PEO is prohibited and nanostructured block copolymer films with Li incorporated in the PEO domains are obtained. In the range of 0.015 > Li/PEO > 0.035, aggregation of Li salt on the polymer film surface occurs. Solvent‐vapor annealing of such films further enriches the Li salt at the surface. For Li/PEO > 0.035, the electrolyte films become unstable and dewet on the surface of the silicon substrate.

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Section: Resultsmentioning

confidence: 99%

Morphology of Lithium‐Containing Diblock Copolymer Thin Films

Metwalli

Nie

Körstgens

et al. 2011

Macro Chemistry & Physics

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“…It would be desirable to make a similar comparison between the model and the experiment for the amorphous parts of the semicrystalline sample below the melting point. Studies are also in progress on lithium-conducting salt-in-PEO solutions where MD simulations have been carried out 18 with potentials based on ab initio quantummechanical calculations. 19…”

Section: Discussionmentioning

confidence: 99%

Atomic structure of solid and liquid polyethylene oxide

Johnson

Saboungi

Price

et al. 1998

The Journal of Chemical Physics

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The structure of polyethylene oxide ͑PEO͒ was investigated by neutron scattering in both semicrystalline and liquid states. Deuterated samples were studied in addition to the protonated ones in order to avoid the large incoherent scattering of hydrogen and identify features in the pair correlation functions attributable to C-H pairs. Analysis of the deuterated sample gave additional information on the CO and CC pairs. The results are compared with molecular-dynamics simulations of liquid PEO.

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“…In addition, bond breaking associated with ionic motion through the polymeric backbone is mostly a local effect involving a small number of bonds at the time, and for this purpose the chosen number of five units in the supermolecule seems to be adequate. Support for this local model is also derived from molecular dynamics calculations …”

Section: Description Of the System And Modelmentioning

confidence: 84%

A Semiempirical Quantum Chemical Study of Some Local Aspects of Ionic Conduction in Poly(ethylene oxide): Ion Motion and Rotational Barriers

1998

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Several aspects of electronic potential energy curves for the ionic conduction process in poly(ethylene oxide) are modeled. A supermolecule is taken as a local model for a section of a polymer chain in the amorphous phase. Ion-polymer interaction, rotational barriers for the free and charged supermolecule, and the activation energy for intrachain ionic motion were calculated. For the latter, the oxygen-cation distance is considered as the reaction coordinate. The supermolecule assembly consists of five monomer units and a proton as probe ion. Strong coupling occurs between the motion of the ion and the flexional dynamics of the polymer that is manifest in the rearrangement that takes place in the nuclear framework of the chain as the position of the ion changes. The calculated activation energy was found in the range of the experimental values. All these results are consistent with the picture that ionic conduction in solid electrolytes such as poly(ethylene oxide) takes place mainly in the amorphous phase, because a considerable degree of flexibility on the polymer backbone is required to allow for the necessary bond rearrangements to promote cationic motion.

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Lithium ion transport in a model of amorphous polyethylene oxide

Cited by 24 publications

References 8 publications

Morphology of Lithium‐Containing Diblock Copolymer Thin Films

Morphology of Lithium‐Containing Diblock Copolymer Thin Films

Atomic structure of solid and liquid polyethylene oxide

A Semiempirical Quantum Chemical Study of Some Local Aspects of Ionic Conduction in Poly(ethylene oxide): Ion Motion and Rotational Barriers

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