• Membrane Journal
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• v.27 no.4
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• pp.358-366
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• 2017

The most important factor in the performances of polymer electrolyte membranes for fuel cells is how fast hydrogen ions can be transported along the water channel formed inside the electrolyte membrane. Since the morphology of the water channel and the diffusivity of the protons are very important factors for the proton transport behavior, various molecular dynamics simulation studies are being carried out to clarify this. The force-field is an important variable parameterizing the movement and interaction of each atom in molecular dynamics simulation. In this study, proton diffusivities of the 3D models of polymer electrolyte membranes were calculated in order to analyze the effects of various types of force-fields on the molecular simulation. It has been found that the charge value determining the non-bonding interaction plays a very important role in the formation of the water channel morphology, and the COMPASS force-field can calculate the accurate proton diffusion behavior. Accordingly, for molecular dynamics simulation of polymer electrolyte membranes, the proper selection of the force-field is very important due to its great effect on the proton diffusion as well as the final molecular structure.

• Transactions of the Korean Society of Mechanical Engineers B
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• v.40 no.11
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• pp.689-695
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• 2016

The performance of proton exchange membrane fuel cells (PEMFC) is strongly related to the water flow and accumulation in the gas diffusion layer (GDL) and catalyst layer. Understanding the behavior of fluid from the characteristics of the media is crucial for the improvement of the performance and design of the GDL. In this paper, a numerical method is proposed to calculate the design parameters of the GDL, i.e., permeability, tortuosity, and effective diffusivity. The fluid flow in a channel filled with randomly packed hard spheres is simulated to validate the method. The flow simulation was performed by lattice Boltzmann method with bounce back condition for the solid volume fraction in the porous media, with different values of porosities. Permeability, which affects the flow, was calculated from the average pressure drop and the velocity in the porous media. Tortuosity, calculated by the ratio the average path length of the randomly injected massless particles to the thickness of the porous media, and the resultant effective diffusivity were in good agreement with the theoretical model. The suggested method can be used to calculate the parameters of real GDL accurately without any modification.

• Advances in Energy Research
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• v.4 no.4
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• pp.285-297
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• 2016

Fundamental understanding of vanadium ion transport and the detrimental effects of cross-contamination on vanadium redox flow battery (VRFB) performance is critical for developing low-cost, robust, and highly selective proton-conducting membranes for VRFBs. The objective of this work is to examine the effect of conductivity and diffusivity, two key membrane parameters, on long-cycle performance of a VRFB at different operating conditions using a transient 2D multi-component model. This single-channel model combines the transport of vanadium ions, chemical reactions between permeated ions, and electrochemical reactions. It has been discovered that membrane selecting criterion for long cycles depends critically on current density and operating voltage range of the cell. The conducted simulation work is also designed to study the synergistic effects of the membrane properties on dynamics of VRFBs as well as to provide general guidelines for future membrane material development.