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@ARTICLE{Lesch:828998,
      author       = {Lesch, Volker and Heuer, Andreas and Rezaei Rad, Babak and
                      Winter, Martin and Smiatek, Jens},
      title        = {{A}tomistic insights into deep eutectic electrolytes: the
                      influence of urea on the electrolyte salt {L}i{TFSI} in view
                      of electrochemical applications},
      journal      = {Physical chemistry, chemical physics},
      volume       = {18},
      number       = {41},
      issn         = {1463-9084},
      address      = {Cambridge},
      publisher    = {RSC Publ.},
      reportid     = {FZJ-2017-02815},
      pages        = {28403 - 28408},
      year         = {2016},
      abstract     = {The influence of urea on the conducting salt lithium
                      bis-(trifluoromethanesulfonyl)-imide (LiTFSI) in terms of
                      lithium ion coordination numbers and lithium ion transport
                      properties is studied via atomistic molecular dynamics
                      simulations. Our results indicate that the presence of urea
                      favors the formation of a deep eutectic electrolyte with
                      pronounced ion conductivities which can be explained by a
                      competition between urea and TFSI in occupying the first
                      coordination shell around lithium ions. All simulation
                      findings verify that high urea concentrations lead to a
                      significant increase of ionic diffusivities and an
                      occurrence of relatively high lithium transference numbers
                      in good agreement with experimental results. The outcomes of
                      our study point at the possible application of deep eutectic
                      electrolytes as ion conducting materials in lithium ion
                      batteries.},
      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:000386668200002},
      doi          = {10.1039/C6CP04217A},
      url          = {https://juser.fz-juelich.de/record/828998},
}