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Polymers 2013, 5(1), 56-76; doi:10.3390/polym5010056
Article

Modeling and Simulation for Fuel Cell Polymer Electrolyte Membrane

*  and
Received: 3 December 2012; Accepted: 9 January 2013 / Published: 21 January 2013
(This article belongs to the Special Issue Polymers for Fuel Cells & Solar Energy)
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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 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
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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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.

AMA Style

Morohoshi K, Hayashi T. Modeling and Simulation for Fuel Cell Polymer Electrolyte Membrane. Polymers. 2013; 5(1):56-76.

Chicago/Turabian Style

Morohoshi, Kei; Hayashi, Takahiro. 2013. "Modeling and Simulation for Fuel Cell Polymer Electrolyte Membrane." Polymers 5, no. 1: 56-76.


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