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@ARTICLE{NarayananKrishnamoorthy:846004,
      author       = {Narayanan Krishnamoorthy, Anand and Holm, Christian and
                      Smiatek, Jens},
      title        = {{I}nfluence of {C}osolutes on {C}hemical {E}quilibrium: a
                      {K}irkwood–{B}uff {T}heory for {I}on {P}air
                      {A}ssociation–{D}issociation {P}rocesses in {T}ernary
                      {E}lectrolyte {S}olutions},
      journal      = {The journal of physical chemistry / C},
      volume       = {122},
      number       = {19},
      issn         = {1932-7455},
      address      = {Washington, DC},
      publisher    = {Soc.},
      reportid     = {FZJ-2018-03176},
      pages        = {10293 - 10302},
      year         = {2018},
      abstract     = {We present an application of the Kirkwood–Buff theory,
                      which is introduced to describe the influence of cosolutes
                      on the chemical equilibrium between dissociated and
                      associated ion pairs in ternary electrolyte solutions. Our
                      approach makes use of Kirkwood–Buff integrals and the
                      introduction of a local/bulk partition model. The cosolute
                      species can be either charged or uncharged, and our approach
                      is applicable for ideal and weak nonideal solutions in
                      combination with low ion concentrations. As the main result,
                      the theory reveals that differences in the local cosolute
                      accumulation behavior around the ions induce a shift of the
                      chemical equilibrium either to the associated or the
                      dissociated state. The findings of our analysis are useful
                      for a deeper understanding of electrolyte solutions in
                      modern electrochemical storage devices. All results are
                      verified by atomistic molecular dynamics simulations in
                      terms of sodium chloride pairs in dimethylacetamide–water
                      mixtures.},
      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:000432753700001},
      doi          = {10.1021/acs.jpcc.7b12255},
      url          = {https://juser.fz-juelich.de/record/846004},
}