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@ARTICLE{Lesch:840035,
      author       = {Lesch, Volker and Heuer, Andreas and Holm, Christian and
                      Smiatek, Jens},
      title        = {{P}roperties of {A}polar {S}olutes in {A}lkyl
                      {I}midazolium-{B}ased {I}onic {L}iquids: {T}he {I}mportance
                      of {L}ocal {I}nteractions},
      journal      = {ChemPhysChem},
      volume       = {17},
      number       = {3},
      issn         = {1439-4235},
      address      = {Weinheim},
      publisher    = {Wiley-VCH Verl.},
      reportid     = {FZJ-2017-07601},
      pages        = {387 - 394},
      year         = {2016},
      abstract     = {The solvation and the dynamic properties of apolar model
                      solutes in alkyl imidazolium-based ionic liquids (IL) are
                      studied by using all-atom molecular dynamics simulations. In
                      regards to specific IL effects, we focused on the often used
                      1-ethyl-3-methyl imidazolium cation in combination with the
                      anions tetrafluoroborate, acetate, and
                      bis(trifluoromethanesulfonyl)imide. Our findings reveal that
                      the size of the anion crucially influences the accumulation
                      behavior of the cations, which results in modified IL
                      solvation properties. Deviations between the different alkyl
                      imidazolium-based IL combinations can be also observed with
                      regard to the results for the radial distribution functions,
                      the number of surrounding molecules, and the molecular
                      orientation. The analysis of the van Hove function further
                      shows pronounced differences in the dynamic behavior of the
                      solutes. The simulations verify that the solute mobilities
                      are mainly influenced by the composition of the local
                      solvent shell and the properties of the underlying
                      Lennard–Jones interactions. Additional simulations with
                      regard to modified short-range dispersion energies for alkyl
                      imidazolium-based ILs validate our conclusions.},
      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:26639367},
      UT           = {WOS:000370004800008},
      doi          = {10.1002/cphc.201501021},
      url          = {https://juser.fz-juelich.de/record/840035},
}