Modeling & Simulation of Li-ion Batteries

BatteryDict

BatteryDict is the GeoDict module to generate electrode material models and simulate the charge of Li-ion batteries.

For the latter, the BEST solver (Battery and Electrochemistry Simulation Tool) of the Fraunhofer Institute for Industrial Mathematics, ITWM has been integrated into GeoDict. The charge curve at a user-chosen charging rate is obtained and compared to the corresponding equilibrium curve at a very slow charging rate. The curves are displayed in the simulation result summary.

BatteryDict also analyzes the microstructure of battery materials and shows inactive regions in material and electrolyte.

BatteryDict contains:

  • BatteryDesigner: Battery modelling 
  • AnalyzeBattery: Analyze a Battery structure for unconnectued volumes
  • ChargeBattery: Battery charging and discharging simulations
  • ChargeHalfCell: Half cell charging and discharging simulations
  • Degradation: Mechanical stress and strain due to lithium (de)intercalation upon electrochemical cycling (requires the ElastoDict module)

Examples of Applications

  • Checking for inactive material in the cell 
  • Running the simulations with different boundary conditions (either specified charge rate or specified potentials)
  • Determining the connected capacity of the battery structure
  • Estimating the performance of the battery by comparing the cell potential over state of charge to the open-circuit voltage 
  • Tracking down different contributions to overpotentials to improve the structure for better cycling performance
  • Observing the changes in Li-ion concentration in each particle during charging
  • Observing the mechanical stress and strain upon lithium intercalation indicating the mechanical degradation of the structure

Examples of Applications

BatteryDict Features

BatteryDesigner - Battery modelling

The BatteryDesigner produces battery materials with material models generated in GeoDict. The separation distance and the orientation of the electrodes can be specified to obtain the cell geometry, including the amount and location of all the components of the cell and the unconnected components, which reduce the energy density of the cell.

The following parameters and materials can be digitally defined and modified:

  • Anode material 
  • Cathode material 
  • Separator 
  • Lithium reservoir as counter electrode
  • Current collectors on anode and cathode side

BatteryAnalyzer - Batterie-Strukturen analysieren

Der BatteryAnlayzer prüft Ihre Batteriestruktur auf verbundene und unverbundene Materialien und zeigt Ihnen die unterschiedlichen Volumenanteile in Anode und Kathode an. Prüfen Sie Ihre Batterie auf die Reduzierung von unverbundenem Material und auf die richtige Balance zwischen Kathode und Anode.

BESTmicro - Battery-charging simulation

GeoDict with BESTMicro is a user-friendly, easy-to-use bridge between the structures modelled with GeoDict and the testing of their performance using the feature-rich BESTMicro (Battery and Electrochemistry Simulation Tool). BESTMicro, already well known in the field of battery simulations, is being developed at the Fraunhofer ITWM for years.

Uniting these two software-tools was a natural step after long years of parallel development. As a result, many of the functionalities of BESTMicro can be used without leaving the comfortable environment of GeoDict.

 

 

 

Additional modules needed?

  • The GeoDict Base package is needed for the basic functionality
  • ImportGeo-Vol: for the import and segmentation of the µCT images and the generation of the 3D structural models
  • Modules from Digital Material Design for the creation of 3D structural models in GeoDict.
  • ConductoDict: BatteryDict kann den Solver von ConductoDict verwenden, um den Diffusionskoeffizienten innerhalb der Materialien zu bestimmen.
  • GrainFind: kann nützlich sein, um die Korngrößen von Granulatstrukturen in den Batteriematerialien zu bestimmen.
  • PoroDict und MatDict: könnten interessant sein, um die geometrischen Eigenschaften von Porenraum und Solids im Batteriemodell zu analysieren.