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@INPROCEEDINGS{Dapp:151396,
      author       = {Dapp, Wolfgang and Müser, Martin},
      title        = {{A}tomistic {M}odelling of {R}edox {R}eactions in
                      {N}on-{E}quilibrium},
      volume       = {47},
      address      = {Jülich},
      publisher    = {John von Neumann Institute for Computing},
      reportid     = {FZJ-2014-01362},
      series       = {NIC Series},
      pages        = {25-32},
      year         = {2014},
      comment      = {NIC Symposium 2014 - Proceedings},
      booktitle     = {NIC Symposium 2014 - Proceedings},
      abstract     = {We developed a new atomistic method to model
                      (non-equilibrium) redox reaction using empirical force
                      fields for use in MD simulations. To this end, we added the
                      (formal) ionisation state as a discrete variable into the
                      “split charge equilibration” method (SQE). This
                      extension allows atoms to swap integer charges across bonds,
                      in addition to exchanging fractional charges. We call this
                      method “redoxSQE”, and, in first steps, used it to study
                      contact electrification and to set up a model rechargeable
                      nano-battery that reproduces the generic features of the
                      discharge of a macroscopic battery qualitatively. Other
                      popular charge-transfer force fields fundamentallycannot
                      describe any history-dependent effect because they calculate
                      the charge distribution as a unique function of atomic
                      positions. For similar reasons, state-of-the-art DFT-based
                      methods fail to describe redox reactions in
                      non-equilibrium.},
      month         = {Feb},
      date          = {2014-02-12},
      organization  = {NIC Symposium 2014, Jülich (Germany),
                       12 Feb 2014 - 13 Feb 2014},
      cin          = {JSC},
      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)8 / PUB:(DE-HGF)7},
      url          = {https://juser.fz-juelich.de/record/151396},
}