Roadmap

Achieved

03/20

Specifications & requirements

06/20

Data schemes and meta data

06/20

Upgraded kMC model

12/20

Prototypic model for prediction

12/20

1D single cell performance model

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

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

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
06/22 Homogenized parameters of cell design
06/22 Optimized TEM
08/22 Electrochemical stack model

Ahead

09/22

Experimental and kMC results 2

09/22

Scaling strategies

11/22

Multi-chemsitry RFB model

12/22

Prototypic workflow for inverse models

12/22

kMC software deposit

12/22

Numerical upscaling of EDL model

12/22

Validation for cell design optimization

12/22

Pore-scale resolved continuum model

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

06/23

Validated cell performance simulation

08/23

Coupled hydraulic, electrochemical and thermal model

08/23

Experimental and kMC results 3

09/23

Scaling strategies 3

09/23

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