Branch BOutline of the Research Project

Advanced programs are being developed to simulate the battery processes with unprecedented reality. Our targets includes the chemical reactions at the electrode-electrolyte interface and the molecular processes at membrane or separator. Not only their individual processes, but also their coupled effects on the total performance will be targets such as the current-voltage curve of a rechargeable battery or a fuel cell. The cooperated first-principles and the force-field simulations will open up a possibility to predict microscopic processes in detail that could be essentially important in developing next-generation batteries and fuel cells, thereby contributing to the realization of "electric power storage and hydrogen energy society."