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@ARTICLE{Maiti:1019405,
      author       = {Maiti, Moumita and Krishnamoorthy, Anand Narayanan and
                      Mabrouk, Youssef and Mozhzhukhina, Nataliia and Matic,
                      Aleksandar and Diddens, Diddo and Heuer, Andreas},
      title        = {{M}echanistic understanding of the correlation between
                      structure and dynamics of liquid carbonate electrolytes:
                      impact of polarization},
      journal      = {Physical chemistry, chemical physics},
      volume       = {25},
      number       = {30},
      issn         = {1463-9076},
      address      = {Cambridge},
      publisher    = {RSC Publ.},
      reportid     = {FZJ-2023-05365},
      pages        = {20350 - 20364},
      year         = {2023},
      abstract     = {Liquid electrolyte design and modelling is an essential
                      part of the development of improved lithium ion batteries.
                      For mixed organic carbonates (ethylene carbonate (EC) and
                      ethyl–methyl carbonate (EMC) mixtures)-based electrolytes
                      with LiPF6 as salt, we have compared a polarizable force
                      field with the standard non-polarizable force field with and
                      without charge rescaling to model the structural and dynamic
                      properties. The result of our molecular dynamics simulations
                      shows that both polarizable and non-polarizable force fields
                      have similar structural factors, which are also in agreement
                      with X-ray diffraction experimental results. In contrast,
                      structural differences are observed for the lithium
                      neighborhood, while the lithium–anion neighbourhood is
                      much more pronounced for the polarizable force field.
                      Comparison of EC/EMC coordination statistics with Fourier
                      transformed infrared spectroscopy (FTIR) shows the best
                      agreement for the polarizable force field. Also for
                      transport quantities such as ionic conductivities,
                      transference numbers, and viscosities, the agreement with
                      the polarizable force field is by far better for a large
                      range of salt concentrations and EC[thin space
                      (1/6-em)]:[thin space (1/6-em)]EMC ratios. In contrast, for
                      the non-polarizable variants, the dynamics are largely
                      underestimated. The excellent performance of the polarizable
                      force field is explored in different ways to pave the way to
                      a realistic description of the structure–dynamics
                      relationships for a wide range of salt and solvent
                      compositions for this standard electrolyte. In particular,
                      we can characterize the distinct correlation terms between
                      like and unlike ions, relate them to structural properties,
                      and explore to which degree the transport in this
                      electrolyte is mass or charge limited.},
      cin          = {IEK-12},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IEK-12-20141217},
      pnm          = {1221 - Fundamentals and Materials (POF4-122) / BIG-MAP -
                      Battery Interface Genome - Materials Acceleration Platform
                      (957189)},
      pid          = {G:(DE-HGF)POF4-1221 / G:(EU-Grant)957189},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {37465859},
      UT           = {WOS:001031236300001},
      doi          = {10.1039/D3CP01236K},
      url          = {https://juser.fz-juelich.de/record/1019405},
}