I present here our ongoing efforts at developing and demonstrating a multiscale computational framework devoted to rationalize the formulation of lithium ion battery composite electrodes containing next-generation material chemistries. The framework is being established through the combination of discrete particle (Coarse Grained Molecular Dynamics) and continuum mathematical models within a multiparadigm and multiscale approach mimicking the different steps along the electrode fabrication process, i.e. slurry preparation, drying and calendering. In strong complement to dedicated experimental characterizations, the theoretical framework provides fundamental insights on self-organization mechanisms of material mixtures in slurries and on the relationship between the materials properties, the electrode composition (formulation), the fabrication process layout and the arising electrode microstructure.

Practical application of the framework to lithium ion battery electrodes based on NMC materials is presented. Finally, I discuss its potential to provide insights leading to proposals of new and highly efficient industrial techniques for the fabrication of cheaper and reliable next-generation lithium ion battery electrodes for a wide spectrum of applications, including Electric Transportation.

References

ERC Project "ARTISTIC" (Advanced and Reusable Theory for the In Silico- optimization of composite electrode fabrication processes for rechargeable battery Technologies with Innovative Chemistries) (European Research Council funded project, grant agreement No. 772873).

A. Ngandjong, A. Rucci, M. Maiza, G. Shukla, J. Vazquez-Arenas, A.A. Franco, "Towards A Multiscale Simulation Platform Linking Lithium Ion Battery Electrode Fabrication Process With Performance At The Cell Level", J. Phys. Chem. Letters, 8 (23) (2017) 5966.

A.A. Franco, M.L. Doublet, W. Bessler, Eds., book title: "Multiscale Modeling and Numerical Simulation of Electrochemical Devices for Energy Conversion and Storage", Springer, UK (2015).