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@ARTICLE{Diddens:830218,
      author       = {Diddens, Diddo and Paillard, Elie-Elisée and Heuer,
                      Andreas},
      title        = {{I}mproving the {L}ithium {I}on {T}ransport in {P}olymer
                      {E}lectrolytes by {F}unctionalized {I}onic-{L}iquid
                      {A}dditives: {S}imulations and {M}odeling},
      journal      = {Journal of the Electrochemical Society},
      volume       = {164},
      number       = {11},
      issn         = {0013-4651},
      address      = {Pennington, NJ},
      publisher    = {Electrochemical Soc.},
      reportid     = {FZJ-2017-03792},
      pages        = {E3225 - E3231},
      year         = {2017},
      abstract     = {We present a theoretical study combining molecular dynamics
                      (MD) simulations with an analytical lithium ion transport
                      model [Maitra and Heuer, Phys. Rev. Lett. 2007, 98, 227802]
                      to highlight a novel strategy to increase the lithium
                      mobility in polymer electrolytes based on poly(ethylene
                      oxide) (PEO). This is achieved by using a
                      pyrrolidinium-based ionic liquid (IL) where the cation has
                      been chemically functionalized by a short oligoether side
                      chain [von Zamory et al., Phys. Chem. Chem. Phys. 2016,
                      18(31), 21539] as an additive. Since the oligoether moieties
                      at the pyrrolidinium cations form pronounced coordinations
                      to the lithium ions for sufficiently long side chains, the
                      ions can be detached from the PEO backbone. In this way, a
                      fundamentally new lithium ion transport mechanism is
                      established (shuttling mechanism), in which the lithium
                      dynamics is decoupled from the polymer dynamics, the latter
                      typically being slow under experimental conditions. Based on
                      our simulations, we incorporate this novel mechanism into
                      our existing model, which accurately reproduces the observed
                      lithium dynamics. We demonstrate that the use of
                      oligoether-functionalized IL additives significantly
                      increases the lithium diffusivity. Finally, we show that for
                      experimentally relevant electrolytes containing long polymer
                      chains, an even stronger increase of the lithium mobility
                      can be expected.},
      cin          = {IEK-12},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IEK-12-20141217},
      pnm          = {131 - Electrochemical Storage (POF3-131)},
      pid          = {G:(DE-HGF)POF3-131},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000413263000010},
      doi          = {10.1149/2.0271711jes},
      url          = {https://juser.fz-juelich.de/record/830218},
}