One of the biggest concerns in the human society is its energy resource. In this project, We will conduct computer simulations for the creation, conversion, and efficient use of energy. Due to computational costs, simulations performed by many others thus far typically truncate the entire system, e.g. devices and reactions, by looking at only a subsystem and/or by assuming an ideal situation. To overcome this difficulty, we will make use of the post-K computer to enable large-scale simulations which take into account all the chemically important effects. Treating whole device and reaction provides informations in nearly real environments, and therefore such simulations can elucidate complex phenomena triggered by the interactions between a large number of atoms and molecules. We will contribute to the development of the following technologies: low-cost production of organic solar batteries and high-efficiency solar batteries, artificial photosynthesis where hydrogen is produced from water under sunlight, high-efficiency fuel cells and storage batteries, and extraction of methane from methane hydrate layers found in large quantities underneath the sea near Japan.
- Sub-issue A: Creation and storage of alternative energy resources - Solar cells and artificial photosynthesis
- Sub-issue B: Conversion and storage of energy - Fuel cells and rechargeable Batteries
- Sub-issue C: Effective use of energy and material resources - Methane, CO2, and efficient catalysts