Modelling for the search for new active materials for redox flow batteries
Modelling for the search for new active materials for redox flow batteries

Roadmap

Achieved

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  This report has provisional status, as it has not yet been formally reviewed by the European Commission
11/22 MATLAB-optimized multi-chemistry RFB model  
12/22 Prototype of workflows for inverse modelling  
12/22 kMC software deposit in GitHub public report + github This report has provisional status, as it has not yet been formally reviewed by the European Commission
12/22 Numerical upscaling of the EDL model public report  This report has provisional status, as it has not yet been formally reviewed by the European Commission
12/22 Validation for cell design optimization  
12/22 Use Cases public report  This report has provisional status, as it has not yet been formally reviewed by the European Commission
03/22 1D RFB model including upscaled models  
03/22 Standalone software for battery model and CAPEX  
06/23 Validated models for screening  
06/23 Prediction of reaction pathways  
06/23 Performance data for stack and system model  
08/23 Validated cell performance simulation  
08/23 Coupled hydraulic, electrochemical and thermal model  
09/23 Experimental and kMC results 3  
09/23 Scaling strategies 3 public report This report has provisional status, as it has not yet been formally reviewed by the European Commission
12/23 Validated 3D model of lab-sized RFB test cell  
12/23 System level model  
12/23 Standalone application for stack & system model  
12/23 Optimization for HTS  
12/23 Workshops and Tutorials public report This report has provisional status, as it has not yet been formally reviewed by the European Commission
12/23 Dissemination public report  This report has provisional status, as it has not yet been formally reviewed by the European Commission