Periodic Reporting for period 4 - ARTISTIC (Advanced and Reusable Theory for the In Silico-optimization of composite electrode fabrication processes for rechargeable battery Technologies with Innovative Chemistries)
Reporting period: 2022-10-01 to 2023-09-30
The aim of the ARTISTIC project is to develop and to demonstrate a novel theoretical framework devoted to rationalizing the formulation of composite electrodes and cells for high energy density batteries. The framework is established through the combination of physics-based discrete particle and continuum models, and Artificial intelligence/Machine Learning models within a multiscale computational workflow mimicking the different steps along the electrode and cell manufacturing process, including slurry preparation, drying, calendering and electrolyte filling. Strongly complemented by dedicated in house experimental characterizations which are devoted to its validation, the goal of this framework is to provide insights about the impacts of material properties and manufacturing process parameters on the electrode mesostructures and their corresponding correlation to the resulting electrochemical performance. Optimal electrode formulation, manufacturing process and the arising electrode mesostructure can then be achieved. Additionally, the framework is integrated into an online and open access infrastructure, allowing predictive electrode and cell design. This project has provided deep insights leading to proposals of new and highly efficient industrial techniques for the manufacturing of cheaper and reliable next-generation secondary battery electrodes for a wide spectrum of applications, including Electric Transportation.
ARTISTIC developed an innovative integrated computational platform capable of inverse designing lithium-ion battery (LIB) manufacturing processes. Our platform integrates novel 3D-resolved physics-based mesoscopic models predicting the impact of manufacturing parameters on the electrodes/cells properties. It encompasses stages such as mixing, casting, drying (utilizing Coarse Grain Particle Dynamics), calendering (simulated through a Discrete Element Method), electrolyte filling (via a Lattice Boltzmann Method), formation and electrochemical performance (using a Finite Element Method). These interconnected models ensure that outputs from one step serve as inputs for the subsequent one, capturing the interdependencies between process steps.The platform also employs Machine Learning (ML) techniques to expedite parameterization of these models. The entire physics-based modeling process is rigorously validated against experimental data acquired from our battery manufacturing pilot line. ML techniques have been also used to create surrogate models derived from experimental datasets, synthetic datasets (generated by physics-based models), or hybrid datasets. These surrogate models, integrated into a Bayesian optimizer, predict optimal manufacturing parameter values to optimize different electrode and cell properties. We have demonstrated our platform for several LIB active material chemistries, and we also demonstrated the approach transferability to sodium-ion and solid-state batteries.
The development of the ARTISTIC Online Calculator, integrating our manufacturing models, allows global accessibility for researchers to simulate and analyze the manufacturing process steps through internet browsers (engaging over 1100+ users worldwide by December 2023). Based on ARTISTIC results, we developed Virtual Reality/Mixed Reality serious games to engage and educate students and trainees in battery manufacturing. Prof. A.A. Franco frequently integrates ARTISTIC results in his teaching activities in the Erasmus+ master MESC+ and i-MESC MSc. programmes. He also uses the serious games to present the ARTISTIC results to the general public in science festivals (e.g. Pint of Science). In 2019 he won the French National Prize for Pedagogy Innovation. Since 2020 we organized every year the Manufacturing Battery Days/Webinar Series (2600+ attendees along the 4 years), in which the project members presented their results and recognized researchers were invited to present their battery work. With numerous publications and numerous conference invitations received by Prof. A.A. Franco, ARTISTIC has significantly influenced academia and industry. Prof. Franco secured an ERC PoC Grant for the SMARTISTIC project which integrated part of the ARTISTIC models into a Mixed Reality interface to aid decision-making directly in the field of experimentation. ARTISTIC results have attracted more than 100 expressions of interest from industry, prompting Prof. Franco to assemble a startup co-founding team. This startup will commercialize the ARTISTIC digital tools. This received support from the CNRS INNOVATION RISE programme, an accelerator for startup creation.
The development of the ARTISTIC Online Calculator, integrating our manufacturing models, allows global accessibility for researchers to simulate and analyze the manufacturing process steps through internet browsers (engaging over 1100+ users worldwide by December 2023). Based on ARTISTIC results, we developed Virtual Reality/Mixed Reality serious games to engage and educate students and trainees in battery manufacturing. Prof. A.A. Franco frequently integrates ARTISTIC results in his teaching activities in the Erasmus+ master MESC+ and i-MESC MSc. programmes. He also uses the serious games to present the ARTISTIC results to the general public in science festivals (e.g. Pint of Science). In 2019 he won the French National Prize for Pedagogy Innovation. Since 2020 we organized every year the Manufacturing Battery Days/Webinar Series (2600+ attendees along the 4 years), in which the project members presented their results and recognized researchers were invited to present their battery work. With numerous publications and numerous conference invitations received by Prof. A.A. Franco, ARTISTIC has significantly influenced academia and industry. Prof. Franco secured an ERC PoC Grant for the SMARTISTIC project which integrated part of the ARTISTIC models into a Mixed Reality interface to aid decision-making directly in the field of experimentation. ARTISTIC results have attracted more than 100 expressions of interest from industry, prompting Prof. Franco to assemble a startup co-founding team. This startup will commercialize the ARTISTIC digital tools. This received support from the CNRS INNOVATION RISE programme, an accelerator for startup creation.
ARTISTIC has pioneered the concept of digital twin of battery manufacturing processes, with the publication of the first computational models able to simulate, predict and optimize the influence of manufacturing parameters on electrode/cell properties. This is a breakthrough, which advanced very significantly the battery manufacturing process rationalization and optimization.
The physics-based simulation methodss introduced by ARTISTIC allowed for the first time the simulation of the:
- multiple types of electrode slurry chemistries;
- effect of slurry drying rates on the resulting electrode microstructures;
- electrode calendering by describing explicitly active material particles and carbon-binder domain (CBD), including particle deformability and fracture;
- complex electrode microstructures, thanks to a novel meshing code which allows accounting for different physics for the active material and CBD in the electrochemical performance models;
- electrolyte impregnation of 3D-resolved electrode microstructures and cell geometries arising from the manufacturing simulations, stochastic generation or computer tomography;
- dynamic 3D-resolved solid electrolyte interphase formation and electrochemical response of the electrodes and cells by accounting by the explicit location of active material particles and CBD,
- entire manufacturing process, thanks to the integration of all the previously listed simulation tools into a single computational workflow linking manufacturing with electrochemical performance;
The AI/ML methods introduced by ARTISTIC allowed for the first time the:
- optimization of the parameters used in the physics-based simulations listed above;
- discovery of correlations between manufacturing parameters;
- inverse design of the battery manufacturing process (prediction of which manufacturing parameters values to adopt in order to maximize or minimize multiple target electrode and cell properties).
A novel experimental methodology was developed for the calibration, validation and training of the models, taking benefit from the data collected in our battery manufacturing pilot line.
The ARTISTIC Online Calculator, integrating online the computational models developed in ARTISTIC and making them usable through user friendly graphical user interfaces, constitutes the first one of its kind worldwide.
It is also the first time that Virtual Reality/Mixed Reality serious games are developed/demonstrated for teaching battery concepts. Through strong collaboration with ergonomists, we shown that these serious games help at understanding complex battery manufacturing concepts. They are also efficient tools for showcasing the ARTISTIC results to students and the general public (University lectures, demonstrations in conferences and in science popularization events).
The physics-based simulation methodss introduced by ARTISTIC allowed for the first time the simulation of the:
- multiple types of electrode slurry chemistries;
- effect of slurry drying rates on the resulting electrode microstructures;
- electrode calendering by describing explicitly active material particles and carbon-binder domain (CBD), including particle deformability and fracture;
- complex electrode microstructures, thanks to a novel meshing code which allows accounting for different physics for the active material and CBD in the electrochemical performance models;
- electrolyte impregnation of 3D-resolved electrode microstructures and cell geometries arising from the manufacturing simulations, stochastic generation or computer tomography;
- dynamic 3D-resolved solid electrolyte interphase formation and electrochemical response of the electrodes and cells by accounting by the explicit location of active material particles and CBD,
- entire manufacturing process, thanks to the integration of all the previously listed simulation tools into a single computational workflow linking manufacturing with electrochemical performance;
The AI/ML methods introduced by ARTISTIC allowed for the first time the:
- optimization of the parameters used in the physics-based simulations listed above;
- discovery of correlations between manufacturing parameters;
- inverse design of the battery manufacturing process (prediction of which manufacturing parameters values to adopt in order to maximize or minimize multiple target electrode and cell properties).
A novel experimental methodology was developed for the calibration, validation and training of the models, taking benefit from the data collected in our battery manufacturing pilot line.
The ARTISTIC Online Calculator, integrating online the computational models developed in ARTISTIC and making them usable through user friendly graphical user interfaces, constitutes the first one of its kind worldwide.
It is also the first time that Virtual Reality/Mixed Reality serious games are developed/demonstrated for teaching battery concepts. Through strong collaboration with ergonomists, we shown that these serious games help at understanding complex battery manufacturing concepts. They are also efficient tools for showcasing the ARTISTIC results to students and the general public (University lectures, demonstrations in conferences and in science popularization events).