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Modeling and Simulation for Fuel Cell Polymer Electrolyte Membrane
Toyota Motor Corporation, 1200, Mishuku, Susono, Shizuoka 410-1193, Japan
* Author to whom correspondence should be addressed.
Received: 3 December 2012 / Accepted: 9 January 2013 / Published: 21 January 2013
Abstract: We have established methods to evaluate key properties that are needed to commercialize polyelectrolyte membranes for fuel cell electric vehicles such as water diffusion, gas permeability, and mechanical strength. These methods are based on coarse-graining models. For calculating water diffusion and gas permeability through the membranes, the dissipative particle dynamics–Monte Carlo approach was applied, while mechanical strength of the hydrated membrane was simulated by coarse-grained molecular dynamics. As a result of our systematic search and analysis, we can now grasp the direction necessary to improve water diffusion, gas permeability, and mechanical strength. For water diffusion, a map that reveals the relationship between many kinds of molecular structures and diffusion constants was obtained, in which the direction to enhance the diffusivity by improving membrane structure can be clearly seen. In order to achieve high mechanical strength, the molecular structure should be such that the hydrated membrane contains narrow water channels, but these might decrease the proton conductivity. Therefore, an optimal design of the polymer structure is needed, and the developed models reviewed here make it possible to optimize these molecular structures.
Keywords: polymer design; simulation modeling; fuel cell polyelectrolyte membrane; Nafion; dissipative particle dynamics; coarse-grained molecular dynamics; Monte Carlo method; proton conductivity; gas permeability; elastic modulus
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MDPI and ACS Style
Morohoshi, K.; Hayashi, T. Modeling and Simulation for Fuel Cell Polymer Electrolyte Membrane. Polymers 2013, 5, 56-76.
Morohoshi K, Hayashi T. Modeling and Simulation for Fuel Cell Polymer Electrolyte Membrane. Polymers. 2013; 5(1):56-76.
Morohoshi, Kei; Hayashi, Takahiro. 2013. "Modeling and Simulation for Fuel Cell Polymer Electrolyte Membrane." Polymers 5, no. 1: 56-76.