Research Group of Prof. Dr. M. Griebel
Institute for Numerical Simulation

  author = {Neuen,Christian and Griebel,Michael and Hamaekers,Jan},
  title = {Multiscale Simulation of Ion Migration for Battery
  journal = {MRS Online Proceedings Library},
  volume = {1535},
  year = {2013},
  issn = {null},
  doi = {10.1557/opl.2013.469},
  url = {},
  abstract = { In this paper we describe a multi-scale approach to ion
		  migration processes, which involves a bridging from the
		  atomic scale to the macroscopic scale. To this end, the
		  diffusion coefficient of a material i.e. a macroscopic
		  physical quantity, will be appropriately determined from
		  molecular dynamics simulations on the microscale. This way,
		  performance predictions become possible prior to material
		  synthesis. However, standard methods produce in general
		  wrong results for ensemble setups which correspond to
		  battery or capacitor applications. We introduce a novel
		  method to derive correct values also for such problems.
		  These values are then used in a macroscopic system of
		  partial differential equation (Poisson-Nernst-Planck
		  system) for the numerical simulation of ion migration in a
		  battery. },
  pdf = { 1},
  annote = {series,inspreprint},
  note = {Also available as INS Preprint no. 1208}