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@ARTICLE{NarayananKrishnamoorthy:862546,
      author       = {Narayanan Krishnamoorthy, Anand and Holm, Christian and
                      Smiatek, Jens},
      title        = {{S}pecific ion effects for polyelectrolytes in aqueous and
                      non-aqueous media: the importance of the ion solvation
                      behavior},
      journal      = {Soft matter},
      volume       = {14},
      number       = {30},
      issn         = {1744-6848},
      address      = {London},
      publisher    = {Royal Soc. of Chemistry},
      reportid     = {FZJ-2019-02840},
      pages        = {6243 - 6255},
      year         = {2018},
      abstract     = {We present the results of atomistic molecular dynamics
                      simulations with regard to specific ion effects in water,
                      methanol and N,N-dimethylacetamide (DMAc). As a reference
                      system, we introduce rigid and rod-like models of polyanions
                      and polycations in combination with alkali metal cations and
                      halide anions as counterions. Pronounced specific ion
                      effects can be observed in terms of the individual anion and
                      cation condensation behavior. The outcomes of our
                      simulations thus reveal significant deviations from standard
                      electrostatic mean-field theories. A detailed investigation
                      of the individual energy contributions shows that
                      ion–dipole interactions play a pivotal role in
                      rationalizing the findings. The corresponding deviations in
                      terms of the cation and anion distribution can be brought
                      into agreement with the donor and acceptor numbers of the
                      solvents, which thus highlights the importance of
                      solvent–ion interactions in addition to electrostatic
                      attraction.},
      cin          = {IEK-12},
      ddc          = {530},
      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:30009285},
      UT           = {WOS:000449199000009},
      doi          = {10.1039/C8SM00600H},
      url          = {https://juser.fz-juelich.de/record/862546},
}