Development of innovative battery technology by large scale quantum/molecular simulations
Takashi Tokumasu, professor,
2-1-1, Katahira, Aoba-ku, Sendai, Miyagi, 980-8577, Japan
Fuel Cell, Molecular Simulations, Hydrogen, Transport Property, Nanoscale Structure
At present, the effective utilization of hydrogen energy and the development of battery ability are strongly needed due to the global warming and the drain on fossil fuels. To achieve these aims, it is necessary to understand and control the characteristics of hydrogen or reaction materials in batteries. However, the "quantum characteristics" of atoms or molecules are remarkable in the flow phenomena of hydrogen which has very light mass or in the reaction phenomena in batteries and they affect on their thermal flow phenomena. Moreover, the size of the flow field where these materials flow is in the order of nanometer due to the development of fabrication technology in nanoscale, which makes the analysis of flow field by conventional continuum theory difficult. In our laboratory, these nanoscale flow phenomena considering quantum characteristics are analyzed by large scale quantum/molecular dynamics simulations using supercomputers. From the results we perform theoretical designs of next generation batteries or high performance machine for hydrogen which have high efficiency and low cost.