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Quantum and Molecular Dynamic Simulations of Transport Phenomena in Fuel Cell



It is necessary to grasp nanoscale transport phenomena of materials in polymer electrolyte fuel cell to improve its performance. In our laboratory, nanoscale transport phenomena are analyzed by large scale molecular dynamics simulations using a supercomputer system. As the present theme, the dependence of the materials or structures of polymer electrolyte membrane on the ability of proton transfer(Fig. 1), the ability of proton transfer or oxygen permeability of ionomer in catalyst layer(Fig. 2), and the mechanism of transport phenomena of a water droplet in a nano pore in gas diffusion layer or micro porous layer(Fig. 3), are analyzed in detail.

Targeted Application(s)/Industry

These research can be applied to the analysis of flow field in devices which have nanoscale structure, for instance, fabrication process of semiconductor, friction phenomena of such nanoscale devices or next generation batteries, as well as the field of fuel cell.


Quantum Nanoscale Flow Systems Laboratory, Institute of Fluid Science

TOKUMASU, Takashi , Professor
Doctor of Engineering


Related Information

Takashi Tokumasu, Akinori Fukushima, Takuya Mabuchi and Yuta Sugaya, "Large-scale Molecular Dynamics Simulations for Analyses of Transport Phenomena in Polymer Electrolyte Fuel Cell", Journal of Computational Chemistry, Japan, Vol.12, No. 1, pp.8-15, March, 2013.

Takashi Tokumasu and Daigo Ito, “The Dynamic Effects of Dissociation Probability of H2-Pt(111) System by Embedded Atom Method”, Journal of Applied Physics, Vol.109, No.6, 063509, March, 2011.