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@ARTICLE{Dapp:139145,
      author       = {Dapp, Wolfgang and Müser, Martin},
      title        = {{R}edox reactions with empirical potentials: {A}tomistic
                      battery discharge simulations},
      journal      = {The journal of chemical physics},
      volume       = {139},
      number       = {6},
      issn         = {0021-9606},
      address      = {Melville, NY},
      publisher    = {American Institute of Physics},
      reportid     = {FZJ-2013-05152},
      pages        = {064106 -},
      year         = {2013},
      abstract     = {Batteries are pivotal components in overcoming some of
                      today's greatest technological challenges. Yet to date there
                      is no self-consistent atomistic description of a complete
                      battery. We take first steps toward modeling of a battery as
                      a whole microscopically. Our focus lies on phenomena
                      occurring at the electrode-electrolyte interface which are
                      not easily studied with other methods. We use the redox
                      split-charge equilibration (redoxSQE) method that assigns a
                      discrete ionization state to each atom. Along with
                      exchanging partial charges across bonds, atoms can swap
                      integer charges. With redoxSQE we study the discharge
                      behavior of a nano-battery, and demonstrate that this
                      reproduces the generic properties of a macroscopic battery
                      qualitatively. Examples are the dependence of the battery's
                      capacity on temperature and discharge rate, as well as
                      performance degradation upon recharge.},
      cin          = {JSC},
      ddc          = {540},
      cid          = {I:(DE-Juel1)JSC-20090406},
      pnm          = {411 - Computational Science and Mathematical Methods
                      (POF2-411)},
      pid          = {G:(DE-HGF)POF2-411},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000323177900006},
      pubmed       = {pmid:23947842},
      doi          = {10.1063/1.4817772},
      url          = {https://juser.fz-juelich.de/record/139145},
}