To investigate the effects of temperature and hydration on the microstructure of polymer electrolyte membrane and the transport of water molecules and hydronium ions, molecular dynamics simulations are performed on Nafion 117 for a series of water contents at different temperatures. The interactions among the sulfonate groups, hydronium ions, and water molecules are studied according to the analysis of radial distribution functions and coordination numbers. The sizes and connectivity of water clusters are also discussed, and it is found that the hydration level plays a key role in the phase separation of the membrane. However, the effect of the temperature is slight. When the water content increases from 3.5 to 16, the size of water clusters in the membrane increases, and the clusters connect to each other to form continuous channels for diffusion of water molecules and hydronium ions. The diffusion coefficients are estimated by studying the mean square displacements. The results show that the diffusion of water molecules and hydronium ions are both enhanced by the increase of the temperature and hydration level. Furthermore, the diffusion coefficient of water molecules is always much larger than that of hydronium ions. However, the ratio of the diffusion coefficient of water molecules to that of hydronium ions decreases with the increase of water content.

Water management within the gas diffusion layer (GDL) plays an important role in the performance of the proton exchange membrane fuel cell (PEMFC) and its reliability. The compression of the gas diffusion layer during fabrication and assembly has a significant impact on the mass transport, and the porosity gradient design of the gas diffusion layer is an essential way to improve water management. In this paper, the two-dimensional lattice Boltzmann method (LBM) is applied to investigate the two-phase behavior in gas diffusion layers with different porosity gradients under compression. Compression results in an increase in flow resistance below the ribs, prompting the appearance of the flow path of liquid water below the channel, and liquid water breaks through to the channel more quickly. GDLs with linear, multilayer, and inverted V-shaped porosity distributions with an overall porosity of 0.78 are generated to evaluate the effect of porosity gradients on the liquid water transport. The liquid water saturation values within the linear and multilayer GDLs are significantly reduced compared to that of the GDL with uniform porosity, but the liquid water within the inverted V-shaped GDL accumulates in the middle region and is more likely to cause flooding.

Water management of the gas diffusion layer (GDL) is crucial to the performance of proton exchange membrane fuel cells (PEMFCs). Appropriate water management ensures efficient transport of reactive gases and maintains wetting of the proton exchange membrane to enhance proton conduction. In this paper, a two-dimensional pseudo-potential multiphase lattice Boltzmann model is developed to study liquid water transport within the GDL. Liquid water transport from the GDL to the gas channel is the focus, and the effect of fiber anisotropy and compression on water management is evaluated. The results show that the fiber distribution approximately perpendicular to the rib reduces liquid water saturation within the GDL. Compression significantly changes the microstructure of the GDL under the ribs, which facilitates the formation of liquid water transport pathways under the gas channel, and the increase in the compression ratio leads to a decrease in liquid water saturation. The performed microstructure analysis and the pore-scale two-phase behavior simulation study comprise a promising technique for optimizing liquid water transport within the GDL.

One of the key challenges in optimizing the transfer characteristics of carbon cloth gas diffusion layers (GDLs) is accurately evaluating their effective transport properties. In this work, a stochastic reconstruction algorithm based on structural parameters was developed to generate virtual carbon cloth GDLs with varying porosities, carbon fiber diameters, and length-to-thickness ratios. A pore-scale random walk model was also developed to predict the permeability, tortuosity, and effective diffusivity of the GDLs with well-validated accuracy. The results show that higher porosity and larger carbon fiber diameters enhance the diffusion and transfer of oxygen through the GDL, and when the length-to-thickness ratio exceeds 2, the permeability stabilizes. The model developed in this study offers the advantages of low computational cost, accurate representation of the material’s microstructure, and broad applicability, making it a powerful and convenient tool for predicting the transport properties of porous media.

The performance degradation issue caused by carbon deposition has limited the commercial application of natural-gas-fueled solid oxide fuel cells. Most previous corresponding studies are based on thermodynamic equilibrium analyses, while long-term transient evaluation work is lacking. Therefore, a transient multi-physics numerical model is developed in present work. The corresponding long-term performance degradation evaluation is then conducted. The results show that, for a direct internal reforming solid oxide fuel cell, the increase in carbon deposition and deterioration of performance degradation were concentrated in the first 180 days of steady−state operation and slowed down at the later stage. The electrode inlet rapidly developed a high concentration of carbon deposition after 180 days of steady−state operation. The deposited carbon deteriorated the gas transport and decayed reaction activity within the porous electrode, eventually inducing a deactivation zone with 0 current density at the inlet. Key measures to inhibit carbon deposition should be implemented within the first 180 days of operation, and the pre-reformed operation of natural gas is encouraged for natural-gas-fueled solid oxide fuel cells.