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@ARTICLE{Lesch:840036,
      author       = {Lesch, Volker and Li, Zhe and Bedrov, Dmitry and Borodin,
                      Oleg and Heuer, Andreas},
      title        = {{T}he influence of cations on lithium ion coordination and
                      transport in ionic liquid electrolytes: a {MD} simulation
                      study},
      journal      = {Physical chemistry, chemical physics},
      volume       = {18},
      number       = {1},
      issn         = {1463-9084},
      address      = {Cambridge},
      publisher    = {RSC Publ.},
      reportid     = {FZJ-2017-07602},
      pages        = {382 - 392},
      year         = {2016},
      abstract     = {The dynamical and structural properties in two ionic liquid
                      electrolytes (ILEs) based on 1-ethyl-3-methylimidazolium
                      bis-(trifluoromethanesulfonyl)-imide ([emim][TFSI]) and
                      N-methyl-N-propylpyrrolidinium
                      bis-(trifluoromethanesulfonyl)imide([pyr13][TFSI]) were
                      compared as a function of lithium
                      bis-(trifluoromethanesulfonyl)-imide (LiTFSI) salt
                      concentrations using atomistic molecular dynamics (MD)
                      simulations. The many-body polarizable $APPLE\&P$ force
                      field has been utilized. The influence of anion polarization
                      on the structure of the first coordination shell of Li+ was
                      examined. In particular, the reduction of the oxygen of the
                      TFSI anion (OTFSI) polarizability from 1.36 Å3 to 1.00 Å3
                      resulted in an increased fraction of the TFSI anion
                      bidentate coordination to the Li+. While the overall
                      dynamics in [pyr13][TFSI]-based ILEs was slower than in
                      [emim][TFSI]-based ILEs, the exchange of TFSI anions in and
                      out of the first coordination shell of Li+ was found to be
                      faster in pyr13-based systems. The Li+ ion transference
                      number is higher for these systems as well. These trends can
                      be related to the difference in interaction of TFSI with the
                      IL cation which is stronger for pyr13 than for emim.},
      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},
      pubmed       = {pmid:26617256},
      UT           = {WOS:000368755500042},
      doi          = {10.1039/C5CP05111H},
      url          = {https://juser.fz-juelich.de/record/840036},
}