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@ARTICLE{Fischer:1019406,
      author       = {Fischer, Mirko and Heuer, Andreas and Diddens, Diddo},
      title        = {{S}tructure and {T}ransport {P}roperties of {P}oly(ethylene
                      oxide)-{B}ased {C}ross-{L}inked {P}olymer
                      {E}lectrolytes─{A} {M}olecular {D}ynamics {S}imulations
                      {S}tudy},
      journal      = {Macromolecules},
      volume       = {55},
      number       = {22},
      issn         = {0024-9297},
      address      = {Washington, DC},
      publisher    = {Soc.},
      reportid     = {FZJ-2023-05366},
      pages        = {10229 - 10242},
      year         = {2022},
      abstract     = {We present an extensive molecular dynamics (MD) simulation
                      study of poly(ethylene oxide) (PEO)-based densely
                      cross-linked polymers, focusing on structural properties as
                      well as the systems’ dynamics in the presence of lithium
                      salt. Motivated by experimental findings for networks with
                      short PEO strands, we employ a combination of LiTFSI
                      (lithium bis(trifluoromethanesulfonyl)imide) and LiDFOB
                      (lithium difluoro(oxalato)borate). Recently, it has been
                      shown that such multisalt systems outperform classical
                      single-salt systems [Shaji, I. Energy Storage Mater.2022,
                      44, 263−277]. To analyze the microscopic scenario, we
                      employ an analytical model, originally developed for
                      non-cross-linked polymer electrolytes or blends [Maitra, A.
                      Phys. Rev. Lett.2007, 98, 227802 and Diddens, D. J.
                      Electrochem. Soc.2017, 164, E3225–E3231]. Excluding very
                      short PEO strands, the local dynamics is only slightly
                      restricted compared to linear PEO and is not significantly
                      dependent on the network structure. The transfer of lithium
                      ions between PEO chains and the motion along the polymer
                      backbone may be controlled through the employed salt.},
      cin          = {IEK-12},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IEK-12-20141217},
      pnm          = {1221 - Fundamentals and Materials (POF4-122)},
      pid          = {G:(DE-HGF)POF4-1221},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000884919100001},
      doi          = {10.1021/acs.macromol.2c01795},
      url          = {https://juser.fz-juelich.de/record/1019406},
}