|Research Fields||Quantum mechanics, Molecular fluid engineering, Material science and engineering|
|Academic Society Membership||The Japan Society of Mechanical Engineers, The Heat Transfer Society of Japan, The Electrochemical Society of Japan|
Because of the expansion in energy demand on a world scale, polymer electrolyte fuel cells (PEFCs) are expected to achieve carbon dioxide emissions reduction and highly efficient energy utilization. PEFCs generate electricity when the protons, produced by the hydrogen oxidation reaction at the anode side, permeate through the polymer electrolyte membrane (PEM) to the cathode side and form water by the oxygen reduction reaction at the cathode side. It is generally known that the efficiency of proton transport in the PEM is one of the dominant factors controlling the power generating efficiency of PEFCs, and thus improvement in the proton transport efficiency will contribute to their practical use. However, because proton transport in the membrane is largely attributed to the nanoscopic structure and dynamics of solvent molecules and polymer membranes, many macroscopic simulations that are based on continuum theory have found it difficult to discuss the relation between the structural and dynamic properties of protons within the membrane in the previous experimental research. Therefore, in this study, atomistic simulations, such as molecular dynamics (MD) simulations and ab initio calculations, have been employed to understand the dynamic and structural properties of protons and water molecules in the membranes, which could help in the design of new polymer membranes having additional desirable properties.