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@ARTICLE{Lesch:840037,
      author       = {Lesch, Volker and Montes-Campos, Hadrián and
                      Méndez-Morales, Trinidad and Gallego, Luis Javier and
                      Heuer, Andreas and Schröder, Christian and Varela, Luis M.},
      title        = {{M}olecular dynamics analysis of the effect of electronic
                      polarization on the structure and single-particle dynamics
                      of mixtures of ionic liquids and lithium salts},
      journal      = {The journal of chemical physics},
      volume       = {145},
      number       = {20},
      issn         = {1089-7690},
      address      = {Melville, NY},
      publisher    = {American Institute of Physics},
      reportid     = {FZJ-2017-07603},
      pages        = {204507 -},
      year         = {2016},
      abstract     = {We report a molecular dynamics study on the effect of
                      electronic polarization on the structure and single-particle
                      dynamics of mixtures of the aprotic ionic liquid
                      1-ethyl-3-methylimidazolium
                      bis-(trifluoromethylsulfonyl)-imide ([EMIM][TFSI]) doped
                      with a lithium salt with the same anion at 298 K and 1 bar.
                      In particular, we analyze the effect of electron density
                      fluctuations on radial distribution functions, velocity
                      autocorrelation functions, cage correlation functions,
                      mean-squared displacements, and vibrational densities of
                      states, comparing the predictions of the
                      quantum-chemistry-based Atomistic Polarizable Potential for
                      Liquids, Electrolytes, $\&$ Polymers $(APPLE\&P)$ with those
                      of its nonpolarizable version and those of the standard
                      non-polarizable Optimized Potentials for Liquid
                      Simulations-All Atom (OPLS-AA). We found that the structure
                      of the mixture is scarcely modified by the fluctuations in
                      electron charge of their constituents, but their transport
                      properties are indeed quite drastically changed, with larger
                      mobilities being predicted for the different species in the
                      bulk mixtures with the polarizable force field.
                      Specifically, the mean-squared displacements are larger for
                      the polarizable potentials at identical time intervals and
                      the intermediate subdiffusive plateaus are greatly reduced,
                      so the transition to the diffusive regime takes place much
                      earlier than in the non-polarizable media. Moreover, the
                      correlations of the added cations inside their cages are
                      weakened out earlier and their vibrational densities of
                      states are slightly red-shifted, reflecting the weakening
                      effect of the electronic polarization on the Coulomb
                      coupling in these dense ionic media. The comparison of
                      OPLS-AA with non-polarizable $APPLE\&P$ indicates that
                      adding polarization to OPLS-AA is not sufficient to achieve
                      results close to experiments.},
      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:27908097},
      UT           = {WOS:000390118200034},
      doi          = {10.1063/1.4968393},
      url          = {https://juser.fz-juelich.de/record/840037},
}