Batteries are one of the key enablers for complying with the Paris Declaration on Climate Change. Despite their widespread use, basic phenomena in the cells are still not resolved. This does not only present scientific challenges but, to a much larger extent, also invokes direct societal challenges. Battery safety is namely one of the major implications, whereas incomplete understanding of underlying mechanisms hinders the optimisation of components and, even more importantly, their proper use, control and conditioning. At present, the community is faced with unusual situation where many details about the processes occurring on nanoscale have been provided, however, the links between these local properties and a general electrochemical output are critically missing. This problem only intensifies when prediction of battery behaviour is needed at non‐standard conditions (high temperatures, prolonged cycling/aging etc.) representing critical safety conditions in everyday battery usage. Therefore, it is of utmost importance to significantly extend knowledge horizons in understanding and predicting the underlying phenomena in the batteries, which is one of the key prerequisites for development of next-generation energy storage systems.
Project AdvanceD multI-Scale modelling of NMC caThode materIals for eNhanCed next-generaTION energy storage systems (DISTINCTION) significantly contributes to these goals. The main objective of DISTINCTION focuses on significantly extending the knowledge horizon in the area of multi-scale modelling of the family of layered NMC cathode materials. This main objective is clearly reflected in four specific objectives of the project:
1. Accurately predicting material properties on the atomistic scale,
2. Developing innovative scale bridging methods,
3. Advanced tailored experiments for model development and validation,
4. Developing advanced continuum modelling framework that bridges the gap to the recent knowledge on the atomistic scale.
The DISTINCTION project will focus on a group of pristine and degraded NMC811 materials with different crystal lattices. However, the developed methods and models will have a broader applicability in the field of insertion battery materials, thus strengthening the impact of the DISTINCTION project.
These ambitious and exceptionally innovative objectives of the DISTINCTION project will resolve several very important long standing challenges in multi-scale modelling of NMC-based batteries. Resultantly, the DISTINCTION project will deliver innovative models, innovative scale bridging methodologies and innovative results that fill important knowledge gaps on different scales and which enable establishing a consistent causal relation between different scales.
These innovative models on multiple scales will enable unprecedented virtual analyses of state-of-the-art NMC batteries and enable advanced virtual prototyping with a modelling framework featuring higher prediction capability compared to the current state-of-the-art. Predictive models and knowledge generated in the DISTINCTION project will, therefore, contribute to steering development of next generation batteries through:
1) enhanced virtual electrode and cell engineering,
2) consistent causality across the scales which:
a) efficiently bridges the gap between recent knowledge on the atomistic scale and the need for higher fidelity models on the engineering level and
b) provides new insights for material development and electrode engineering through their virtual testing on the cell level.
The DISTINCTION project, therefore, represents a leapfrog that efficiently contributes to development of batteries with higher energy and power densities, as well as a prolonged lifetime and increased safety in shorter time and with less effort. Thereby, DISTINCTION addresses key KPIs of virtual battery development and thus of virtual development of next-generation energy storage systems.
