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@ARTICLE{NarayananKirshnamoorthy:857734,
      author       = {Narayanan Kirshnamoorthy, Anand and Oldiges, Kristina and
                      Winter, Martin and Heuer, Andreas and Cekic-Laskovic,
                      Isidora and Holm, Christian and Smiatek, Jens},
      title        = {{E}lectrolyte solvents for high voltage lithium ion
                      batteries: ion correlation and specific anion effects in
                      adiponitrile},
      journal      = {Physical chemistry, chemical physics},
      volume       = {20},
      number       = {40},
      issn         = {1463-9084},
      address      = {Cambridge},
      publisher    = {RSC Publ.66479},
      reportid     = {FZJ-2018-06702},
      pages        = {25701 - 25715},
      year         = {2018},
      abstract     = {We studied dynamic and structural properties of two lithium
                      conducting salts in the aprotic organic solvent adiponitrile
                      by a combination of atomistic molecular dynamics (MD)
                      simulations, quantum chemical calculations, and experimental
                      findings. The outcomes of our simulations reveal significant
                      differences between both lithium salts, namely lithium
                      tetrafluoroborate (LiBF4) and lithium
                      bis(trifluoromethanesulfonyl)imide (LiTFSI) at various
                      concentrations, which can be mainly attributed to the
                      solvation behavior of the individual anions. The increased
                      tendency of ion complex formation for LiBF4 is reflected by
                      lower values regarding the measured and computed effective
                      ionic conductivities when compared to LiTFSI. All findings
                      highlight the crucial importance of specific anion effects
                      in combination with molecular details of solvation, and
                      advocate the use of adiponitrile as a beneficial solvent in
                      modern lithium ion battery technology with high voltage
                      electrodes.},
      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:30280151},
      UT           = {WOS:000448345800016},
      doi          = {10.1039/C8CP04102D},
      url          = {https://juser.fz-juelich.de/record/857734},
}