Computational Science Team

Research and Development Theme８： Computational Science

To achieve overall performance improvement in batteries, multi-scale analysis and design are necessary, including enhancing the performance of each electrode and electrolyte material that constitutes the battery, as well as optimizing the material hierarchy and microstructure design of electrode layers. On the other hand, experimental analysis of the complex materials and phenomena within batteries still encounters many challenges. This is where computational science-based analysis and design become useful.

Recent significant advancements in computing power and the development of new applications have led to substantial progress in first-principles calculations at the electronic and atomic scales, materials data analysis, and chemical engineering analysis at the meso- and macro-scales, enabling closer integration among these approaches.Additionally, there has been a paradigm shift from research targeting ideal models, which has been the mainstream approach, to practical research focusing on interface phenomena and degradation phenomena in real batteries, as well as advanced material hierarchical design and battery operation modeling. By implementing these approaches, we will advance the strategic exploration of new materials and the rational design of high-performance, long-life electrode layers and battery structures, thereby accelerating the social implementation of next-generation batteries addressed in Research Task 2-5.