Periodic Reporting for period 2 - MODALIS2 (MODelling of Advanced LI Storage Systems)
Période du rapport: 2021-07-01 au 2023-08-31
The development processes for EVs depend heavily on the progress made regarding the manufacturing and smart integration of batteries – and ultimately on the advancements on the battery cell technology. This logic applies equally to the parameters: speed, cost and reliability. For the European OEMs and Tier-1/-2 suppliers it is therefore crucial to be able to rely on efficient and reliable processes and toolchains for the battery cell development.
With the integrated modelling and simulation approach, MODALIS² will provide degrees of freedom for the cell and battery development processes that will then allow to address the following design challenges:
-The need for faster development of batteries with higher energy density with new materials
-The need for faster development of materials with higher optimized performances for higher-energy battery applications
-Improved battery safety, both during transport and operation
-Optimization of cyclability by using MODALIS² tools
-Lower development costs
-Better understanding of material interactions within the cell
The main achievement and contribution of MODALIS² is therefore to develop and validate modelling and simulation tools for the following next generation batteries:
-Gen 3b: aiming for higher capacities for the positive and negative electrodes
-Gen 4b: enabling the use of solid electrolytes for improved safety and to facilitate the use of Li-M for the negative electrode
MODALIS2 will add relevant effects for next Gen Lithium Ion batteries to state-of-the-art simulation tools. This will enable industry to incorporate new and innovative materials within their next generation Lithium Ion battery cells.
With the integrated modelling and simulation approach, MODALIS² will provide degrees of freedom for the cell and battery development processes that will then allow to address the following design challenges:
-The need for faster development of batteries with higher energy density with new materials
-The need for faster development of materials with higher optimized performances for higher-energy battery applications
-Improved battery safety, both during transport and operation
-Optimization of cyclability by using MODALIS² tools
-Lower development costs
-Better understanding of material interactions within the cell
The main achievement and contribution of MODALIS² is therefore to develop and validate modelling and simulation tools for the following next generation batteries:
-Gen 3b: aiming for higher capacities for the positive and negative electrodes
-Gen 4b: enabling the use of solid electrolytes for improved safety and to facilitate the use of Li-M for the negative electrode
MODALIS2 will add relevant effects for next Gen Lithium Ion batteries to state-of-the-art simulation tools. This will enable industry to incorporate new and innovative materials within their next generation Lithium Ion battery cells.
WP1 Cell and Material Production:
A first set of Gen3b batteries has been designed by Saft using numerical tools provided by SISW. Cells were manufactured and sent to partners using Umicore positive material, Solvay’s liquid electrolyte and a Si rich negative material.
Then the focus shifted on Gen4 cell using argyrodite electrolyte, NMC811 and Li/In negative electrode. The materials have been implemented in pressure cells by Saft.
Following initial tests an optimized formulation of the electrolyte has been performed by Solvay and implemented in a second batch of pressure cells.
WP2 Interfaces and Cells Phenomenological Modelling:
A complete modelling tool chain has been developed for Gen3b and Gen4 batteries from the molecular aspects up until the complete cell behaviour especially regarding the mechanical behaviour of the Si based negative electrode and solid electrolyte interfaces.
Safety modelling was also assessed in Gen3b cells showing a good fit of SoA models with this new technology.
WP3 Cell and Components Characterization Methodologies:
Characterization has been performed from marerial to full scale on both Gen3b and Gen4 cells.
2 test matrix were prepared by SAGCT and implemented to evaluate Gen3b and Gen 4 cells nominal behaviour as well as their aging and safety.
In Gen3b cells, tests showed a good repeatability between cells and partners. The results showed a clear impact of mechanical phenomena on aging and the specific behaviour of full cell swelling.
Initial Gen4 tests showed strong heterogeneities between cells and performance decreased very fast. At the very end of the project tests on new Gen4 cells showed better and reproducible results which could be used for validation.
WP4 Validations:
The KPIs and the user cases for the validation of the software toolchain of the project were defined.
Following reception of experimental results it was possible to validate the models developed on both Gen3b and Gen4 technologies. Especially, swelling of Gen3b cells was explained and its effect on aging was correctly replicated. Then use cases defined were implemented by SAFT, CRF and UMICORE to validate the modelling approach according to their needs.
WP5 Development of a Chain of Simulation Tools for faster Design:
End-user needs have been captured by SISW to map the various user’s profile, list their simulation needs and usage expectations from the models to be implemented in the tools. These adaptations requirements have been described for both 1D and 3D models.
Models developed in WP2 were gradually implemented into Simcenter Amesim and Simcenter StarCCP+ as they were finalized.
A specific design tool was developed in Simcenter StarCCM+ to facilitate cell design and subsequent 3D modelling accounting for electrode stacking and geometry.
WP6 Dissemination & Exploitation
MODALIS² website as well as project brochure and project presentation have been established and published. Following a dissemination plan prepared by the consortium, partners attended to many conferences and workshop to disseminate MODALIS² results. The website was regularly updated with information on the project and a final online workshop has been organised.
MODALIS² project lead to many dissemination activities including 2 peer reviewed papers published (3 in revision). Partners participated to 5 national conferences or workshops and 11 international conferences. MODALIS² results were exploited by partners by being implemented into commercial softwares. Academic partners developed and applied their modelling methodology to the fast-growing battery field. End-users partners learned how to use these tools and models and integrated the modelling toolchain into their development processes. During the project, 2 patents were filed based on technologies developed within MODALIS² and further work has been initiated leading to 1 Master thesis and 1 PHD thesis.
The knowledge provided by MODALIS² project allowed partners to take part in further initiatives aiming at next generation batteries at the national and European level.
WP7 Project Management:
The project has been initialized, including the setup of the project bodies and the initiation of the internal management and communication processes. The project progress, quality of the project results as well as project risks were monitored with respect to the project plan by the Coordinator and the General Assembly. Regular technical meetings ensured a continuous communication between the partners for an optimal exploitation of synergies.
A first set of Gen3b batteries has been designed by Saft using numerical tools provided by SISW. Cells were manufactured and sent to partners using Umicore positive material, Solvay’s liquid electrolyte and a Si rich negative material.
Then the focus shifted on Gen4 cell using argyrodite electrolyte, NMC811 and Li/In negative electrode. The materials have been implemented in pressure cells by Saft.
Following initial tests an optimized formulation of the electrolyte has been performed by Solvay and implemented in a second batch of pressure cells.
WP2 Interfaces and Cells Phenomenological Modelling:
A complete modelling tool chain has been developed for Gen3b and Gen4 batteries from the molecular aspects up until the complete cell behaviour especially regarding the mechanical behaviour of the Si based negative electrode and solid electrolyte interfaces.
Safety modelling was also assessed in Gen3b cells showing a good fit of SoA models with this new technology.
WP3 Cell and Components Characterization Methodologies:
Characterization has been performed from marerial to full scale on both Gen3b and Gen4 cells.
2 test matrix were prepared by SAGCT and implemented to evaluate Gen3b and Gen 4 cells nominal behaviour as well as their aging and safety.
In Gen3b cells, tests showed a good repeatability between cells and partners. The results showed a clear impact of mechanical phenomena on aging and the specific behaviour of full cell swelling.
Initial Gen4 tests showed strong heterogeneities between cells and performance decreased very fast. At the very end of the project tests on new Gen4 cells showed better and reproducible results which could be used for validation.
WP4 Validations:
The KPIs and the user cases for the validation of the software toolchain of the project were defined.
Following reception of experimental results it was possible to validate the models developed on both Gen3b and Gen4 technologies. Especially, swelling of Gen3b cells was explained and its effect on aging was correctly replicated. Then use cases defined were implemented by SAFT, CRF and UMICORE to validate the modelling approach according to their needs.
WP5 Development of a Chain of Simulation Tools for faster Design:
End-user needs have been captured by SISW to map the various user’s profile, list their simulation needs and usage expectations from the models to be implemented in the tools. These adaptations requirements have been described for both 1D and 3D models.
Models developed in WP2 were gradually implemented into Simcenter Amesim and Simcenter StarCCP+ as they were finalized.
A specific design tool was developed in Simcenter StarCCM+ to facilitate cell design and subsequent 3D modelling accounting for electrode stacking and geometry.
WP6 Dissemination & Exploitation
MODALIS² website as well as project brochure and project presentation have been established and published. Following a dissemination plan prepared by the consortium, partners attended to many conferences and workshop to disseminate MODALIS² results. The website was regularly updated with information on the project and a final online workshop has been organised.
MODALIS² project lead to many dissemination activities including 2 peer reviewed papers published (3 in revision). Partners participated to 5 national conferences or workshops and 11 international conferences. MODALIS² results were exploited by partners by being implemented into commercial softwares. Academic partners developed and applied their modelling methodology to the fast-growing battery field. End-users partners learned how to use these tools and models and integrated the modelling toolchain into their development processes. During the project, 2 patents were filed based on technologies developed within MODALIS² and further work has been initiated leading to 1 Master thesis and 1 PHD thesis.
The knowledge provided by MODALIS² project allowed partners to take part in further initiatives aiming at next generation batteries at the national and European level.
WP7 Project Management:
The project has been initialized, including the setup of the project bodies and the initiation of the internal management and communication processes. The project progress, quality of the project results as well as project risks were monitored with respect to the project plan by the Coordinator and the General Assembly. Regular technical meetings ensured a continuous communication between the partners for an optimal exploitation of synergies.
The reduction of the development time and cost for battery cell of up to 30% through the development of generic physical model fit for next generation batteries (lead by WP2) and the development of model-based simulation tool chain (led by WP5) will lead to significant decrease in of development and shorter time to market for materials and cells innovations.
Optimizing the cell design using improved analysis methods that include different physical domains results in new tools to evaluate the cell behaviour of production-scale batteries, which will allow optimizing interactions between the various materials involved in a call production.
The resulting reduction of experiments cycles by a factor of 3 for the overall development process is enabled by the new characterization methods for model calibration based on ab initio modelling (WP3) and the sensitivity analysis allowing an optimized parameter calibration of fewer parameters (WP4). This approach will be carefully validated to allow up-scaling towards volume manufacturing of cells and materials.
The most important impact will be that MODALIS² is already now addressing Generation 4 cell chemistries, which goes beyond the scope of the LC-BAT-06-2019 call.
Optimizing the cell design using improved analysis methods that include different physical domains results in new tools to evaluate the cell behaviour of production-scale batteries, which will allow optimizing interactions between the various materials involved in a call production.
The resulting reduction of experiments cycles by a factor of 3 for the overall development process is enabled by the new characterization methods for model calibration based on ab initio modelling (WP3) and the sensitivity analysis allowing an optimized parameter calibration of fewer parameters (WP4). This approach will be carefully validated to allow up-scaling towards volume manufacturing of cells and materials.
The most important impact will be that MODALIS² is already now addressing Generation 4 cell chemistries, which goes beyond the scope of the LC-BAT-06-2019 call.