Simulation of equivalent weight dependence of Nafion morphologies and predicted trends regarding water diffusion

Dorenbos, G.; Suga, Yoshinori

doi:10.1016/j.memsci.2008.11.056

Cited by 88 publications

(212 citation statements)

References 46 publications

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“…However, as the probe radius increases, the surface features are filled in. In order to distinguish the interior of the agglomerate from its exterior, the agglomerate volume (V 0 ) is defined here as the space inside the 16 limiting surface of the agglomerate with a larger probe radius. For the probe radius of 4 nm, which is appropriate for the primary pore analysis, the convex hull is obtained and marked in blue (see Fig.…”

Section: Microscopic Parameters Evaluationmentioning

confidence: 99%

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Process Based Large Scale Molecular Dynamic Simulation of a Fuel Cell Catalyst Layer

Xiao

Yuan

Sundén

2012

J. Electrochem. Soc.

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In this paper, a large scale molecular dynamic method for reconstruction of the catalyst layers (CLs) in proton exchange membrane fuel cells is developed as a systematic technique to provide an insight into the self-organized phenomena and the microscopic structure. The proposed Coarse-Grained (CG) method is developed and applied to the step formation process, which follows the preparation of the catalyst-coated membranes (CCMs). The fabrication process is mimicked and evaluated in details with consideration of the interactions of material components at a large scale. By choosing three sizes of the unit box, the relevant configurations of the equilibrium states are compared and analyzed. Furthermore, the primary pores of 2-10 nm in the agglomerates mainly consist of the channel space, which acts as the large networks and could be filled with liquid water. Moreover, various physical parameters are predicted and evaluated for four cases. The active Pt surface areas are also calculated by the current model, and then compared with the experimental data available in the literature. Finally, the pair correlation functions are employed to 2 predict the distributions and hydrophobic properties of the components, providing the information on phase segregation and microscopic structure of the CLs.

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Section: Microscopic Parameters Evaluationmentioning

confidence: 99%

“…Therefore, it is expected to use the multiscale simulation strategies to bridge the models and simulation techniques across the atomic-scale to microscale. Several approaches have been proposed, such as Dissipative Particle Dynamics (DPD) method 16,17 and…”

Section: Introductionmentioning

confidence: 99%

Process Based Large Scale Molecular Dynamic Simulation of a Fuel Cell Catalyst Layer

Xiao

Yuan

Sundén

2012

J. Electrochem. Soc.

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“…As for the required CPU time, one type of membrane can be evaluated within about one day and therefore a systematic search can be performed for membranes with various molecular structures generated in a computer virtually. This allowed us to deduce persistent trends for diffusion when a certain parameter is systematically varied, such as membrane EW [16], side chain length, block length, parameters between different molecular fragments [3], etc. For this reason, polyelectrolyte membranes shown in Figure 4 were investigated.…”

Section: Proton Conductivitymentioning

confidence: 99%

“…Equations (15)(16)(17)(18) with T in Kelvin were used for diffusion in the Nafion phase [26] and water phase [27]. Water diffusion D'…”

Section: Gas Permeabilitymentioning

confidence: 99%

“…In this paper, we review the coarse-graining DPD and Monte Carlo (MC) methods [16] that were used for the evaluation of proton conductivity and gas permeability by considering the motion of tracer particles by MC through the phase-separated structures obtained from DPD. Another coarse-graining strategy, coarse-grained molecular dynamics (CGMD), was applied to understand the microstructure within the membrane [17] and catalyst layer [18].…”

Section: Introductionmentioning

confidence: 99%

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Modeling and Simulation for Fuel Cell Polymer Electrolyte Membrane

Morohoshi

Hayashi

2013

Polymers

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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.

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Fundamentals and Applications of Hydrogen and Fuel Cells

Sundén¹

2022

The 4Ds of Energy Transition

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Simulation of equivalent weight dependence of Nafion morphologies and predicted trends regarding water diffusion

Cited by 88 publications

References 46 publications

Process Based Large Scale Molecular Dynamic Simulation of a Fuel Cell Catalyst Layer

Process Based Large Scale Molecular Dynamic Simulation of a Fuel Cell Catalyst Layer

Modeling and Simulation for Fuel Cell Polymer Electrolyte Membrane

Fundamentals and Applications of Hydrogen and Fuel Cells

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