Modelling for the search for new active materials for redox flow batteriesAchieved
03/20 |
Specifications & requirements |
|
| 06/20 | Data schemes and meta data | |
| 10/20 | Upgraded kMC model | public report |
| 12/20 | Prototypic model for predicting properties | |
| 12/20 | 1D single cell performance model | public report+ github |
| 12/20 | Homogenized and effective parameters | |
| 12/20 | Interface between electronic structure calculations and mesoscle/ ML models established | |
| 03/21 | kMC model using experimental parameters | |
| 06/21 | Database with DFT results | |
| 06/21 | Database with calculated parameters | public report |
| 06/21 | Hierarchy of protocols for calculations of redox potentials and solvation free energies validated against experiments | |
| 09/21 | Prototype of workflows for screening | |
| 09/21 | Experimental and kMC results 1 | |
| 09/21 | Scaling strategies 1 | public report |
| 12/21 | Prototypic workflow for design optimizations | |
| 12/21 | Validation of calculated potentials & solvation free energies | |
| 12/21 | kMC model using DFT parameters | |
| 02/22 | Hydraulic model for battery stack | |
| 06/22 | Simplified model of electric double layer | public report |
| 06/22 | Homogenized parameters of cell design | |
| 06/22 | Optimized Techno-Economical Model | public report |
| 08/22 | Electrochemical stack model | |
| 09/22 | Scaling strategies 2 | public report |
| 11/22 | MATLAB-optimized multi-chemistry RFB model | |
| 12/22 | Prototype of workflows for inverse modelling | |
| 12/22 | kMC software deposit in GitHub | github |
| 12/22 | Numerical upscaling of the EDL model | public report |
| 12/22 | Validation for cell design optimization | |
| 12/22 | Use Cases | public report |