Simulation of Ion Migration

© Photo Fraunhofer SCAI

Combined diffusion and convection of ions through different materials are the foundation of a variety of technically interesting processes, ranging from battery operation via concrete degradation to the use of biomembranes.

NPNP is a software for numerical simulation of complex ion migration processes of multiple ion species while observing the coupling of electric field and charges in arbitrary geometries. NPNP is designed for time-dependent problems.

NPNP Features

  • Multiple species
    • Multiple ionic species can be handled by NPNP.
  • Time dependency
    • To compute time-dependent solutions stabilizing iteration procedures are used
  • Adaptivity
    • Complex geometries are treated with adaptive meshes. (2D and 3D available)
  • Parallelization
    • The tool is optimized for the use with multiprocessor machines and shared memory. In the future this will be extended to distributed memory machines.
  • Multiscaling
    • The construction of the NPNP Software allows to make use of results from prior atomistic simulations (e.g. from Tremolo-X).

References

  1. C. Neuen, M. Griebel, and J. Hamaekers. Multiscale simulation of ion migration for battery systems. MRS Online Proceedings Library, 1535, 2013.
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  2. C. Neuen. Ein Multiskalenansatz zur Poisson-Nernst-Planck Gleichung (A Multiscale Approach to the Poisson-Nernst-Planck Equation). Diplomarbeit, Institut für Numerische Simulation, Universität Bonn, July 2010.
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