The Li-ion battery (LIB) has been expected further improvement for wider usage. In this research, we have performed the first-principles molecular dynamics simulations of the SWCNT-encapsulated quinones molecules with/without Li using our divide-&-conquer-type real-space grid DFT code optimized for many-core-type supercomputers. We have thereby found their electronic structures, atomic configurations, and Li-ion transfer dynamics during the charging/discharging process as the positive electrode of the next-generation LIB, which are difficult be observed in experiments.

I am honored to be awarded this great prize. I greatly acknowledge my supervisor (Prof. Shuji Ogata), laboratory members, collaborators (Profs. Shinji Kawasaki and Yosuke Ishii of NITech), and my family members. I will put my best effort to research and develop various materials.