- Predict the transport of lithium ions in the anode and how the lithium ions arrange within the anode during charging and discharging
- Determine the processes which lead to graphene exfoliation and overall anode degradation
- Explore the factors which control the growth and stabilization of the solid electrolyte interface
- Determine the atomic-scale mechanisms for degradation in battery performance such as the formation of metal dendrites
- Calculate the Open Cell Voltage (OCV) for various cathode materials to estimate the charging and discharging curves
- Assess changes in cathode structure during cycling to determine its impacts on overall cathode capacity
- Explore and optimize the interactions between the cathode surface and various coatings
- Calculate the diffusion of lithium ions throughout pure electrolytes or mixtures
- Investigate how electrolyte molecules are broken up and incorporated into the solid electrolyte interface during operation
- Determine the properties of electrolyte additives to assess how they influence the performance
- Predict the viscosity of electrolyte formulations
- Materials Studio may also be combined with COSMOtherm to predict the safety of electrolytes based on properties like vapor pressure and flash point
- Calculate material information needed by Abaqus from SIMULIA to perform 3D simulations of thermal and mechanical properties of battery cells
- Determine properties required by the electrochemical models in the Dymola Battery Library from CATIA to run 1D System level simulations of the performance of battery cells
