ExpectedOutcome:
Batteries have complex and dynamic processes taking place in and between materials and at the interfaces/interphases within a battery cell. For each new battery chemistry explored, new challenges in understanding these processes are revealed. To accelerate the finding of new material’s and their combinations for both existing and future battery chemistries the iterative and fragmented trial and error approach used today needs to be replaced since it is slow and insufficient.
To accelerate the discovery of battery interfaces, materials and new sustainable concepts with high energy and/or power performance there is a need to develop a fully autonomous and chemistry neutral Materials Acceleration Platform (MAP) for battery materials and interfaces. This is a key and long-term challenge for European battery community. The aim is to integrate advanced multi-scale computational modelling, materials synthesis, characterisation and testing to perform closed-loop autonomous materials findings and interphase engineering that would accelerate by at least a factor of five the discovery of new battery chemistries with ultra-high performances.
Building upon the shared data infrastructure, standards and protocols developed in the BATTERY 2030+ initiative, this call topic addresses the need of increasing the level of autonomy in the MAP-based discovery and development process. The proposal should also cover the contribution and collaboration to the BATTERY 2030+ large scale initiative.
Project results are expected to contribute to all of the following expected outcomes
- Develop new tools and methods for significantly accelerating the development and optimisation of battery materials and interfaces, in order to increase the competitiveness of the battery material and cell industry in Europe.
- Demonstrate a fully autonomous battery-MAP capable of integrating computational modelling, materials synthesis and characterisation of both Li-ion and beyond Li-ion chemistries.
- Scale-bridging, multi-scale battery interface models capable of integrating data from embedded sensors in the discovery and prediction process, e.g. to orchestrate proactive self-healing.
- Community wide state-of-the-art collaborative environment to access data and utilise automated workflows for integrated simulations and experiments on heterogeneous sites, e.g., exploiting European HPC architectures and Large-scale facilities in collaboration with LENS and LEAPS.
- Demonstrate a robotic system that is capable of material synthesis for inorganic, organic or hybrid compounds following standard synthesis routes via automated characterisation of intermediate and final products and autonomous decision-making.
- Deploy predictive hybrid physics- and data-driven models for the spatio-temporal evolution of battery interfaces and demonstrate inverse design of a battery material/interface.
Scope:
- Infrastructure tools for secure remote data access, data analysis and predictive modelling: Develop a FAIR[1] data infrastructure for raw and curated experimental and modelling data, which can be accessed remotely and securely by relevant stakeholders, including industry. Develop the software infrastructure required to operate this platform, also with regard to future reproducibility and further exploitation of the results of the research activities. The software should provide specific access right and allow remote data access, complemented by distributed workflows using software-agnostic workflow engines that provide rapid-prototyping. Inverse materials design using hybrid physics- and data-driven battery interface genome models should also be demonstrated.
- Automated high throughput characterisation and integrated experimental and computational workflows: High throughput, multimodal operando experimental techniques using standardised battery cells and established protocols should be optimised to perform effective screening of new materials and on-line diagnosis of realistic devices. A central objective is to establish, structure, operate and dynamically refine such facility platform to harmonise, mutualise and optimise the global demand for battery characterisation. This includes automated experimental and computational workflows and modules for data acquisition and multimodal/multiscale analysis. Particular attention should be paid to battery interfaces and direct observation of interfaces under dynamic conditions, which are key to improve the performances and the lifetime of batteries.
- Autonomous synthesis robotics and orchestration software: The transition from low/no automated robotics for the synthesis of battery materials requires several R&I steps towards fully autonomous systems. Within the scope of this proposed call are partially autonomous systems following standard synthesis routes for inorganic and organic battery materials, especially also multi-step and high-temperature synthesis, that so far are challenging to automate for high throughput. AI-based orchestration and optimisation software modules and packages specifically targeting battery materials and interfaces are also central to the scope.
- Inverse design and AI-assisted scale-bridging models for multiple time- and length-scale processes: To develop scale-bridging models correctly describing the multiple mechanisms occurring at atomistic scale and the mesoscopic scale on the cell level. The new model approaches should be able to incorporate data from the advanced sensing in virtual design optimisation and battery control algorithms for SoX estimation. Sensitivity analysis and uncertainty quantification of the developed SoX models is also a requirement to assess the robustness of the developed models. These models should achieve a challenge based rational balance of accuracy and computational effort. They should accurately describe the actual state of the system, but also enable diagnosis and prediction, e.g., when self-healing procedures should be initiated. Multiscale Modelling approaches should be developed for the control of safety between BOL (Beginning Of Life) and EOL (End of Life) of a battery system by different uses and diagnosing the safety state of a battery system by innovative methods.
This topic implements the co-programmed European Partnership on ‘Towards a competitive European industrial battery value chain for stationary applications and e-mobility’.
Specific Topic Conditions:
Activities are expected to achieve TRL 3-4 by the end of the project – see General Annex B.
Cross-cutting Priorities:
Co-programmed European PartnershipsDigital AgendaArtificial Intelligence
[1]FAIR (Findable, Accessible, Interoperable, Reusable)
