Abstract
To study the mesoscopic transfer characteristics of water and hydronium ions in Nafion membrane of all vanadium flow battery, a mesoscopic model was developed in this paper. In this model, Nafion membrane, water, and hydronium ions were coarse-grained according to the Dissipative Particle Dynamics (DPD) method by Materials Studio software, and the three-dimensional topology of water channel is developed by the DPD theory as well. The impact of temperature, water content and hydronium ions content on diffusion coefficient was analyzed by the diffusion coefficient, and the radial distribution function and its influencing factor were also studied. The results show that, the adsorbed water on sulfonic acid group in the Nafion membrane forms the water channel for hydrated hydrogen ion transfer; more water and higher temperature respectively increase the transfer coefficient of hydrated hydrogen ion in the Nafion membrane by increasing water channel and speeding up movement of the hydrated hydrogen ion. This work is helpful to understand working principle of Nafion membrane and will promote the application of all vanadium flow battery.
Highlights
INTRODUCTIONThe dissipative particle dynamics method became a simulation bridge linking the microscopic and macroscopic.[28] Ouyang et al found that the dissipative particle dynamics can predict the migration process of the polymers when it is subjected to the driving force in the nanotubes.[29,30] Yamamoto and Hyodo indicated that it appeared the bilateral consecutive water channel with sponge-like structure and in the model constituting by water molecules and high polymers.[31] Wu et al proposed that the high EW ionomers exhibited significantly greater dispersion of the water regions than the low EW membranes by dissipative particle dynamics calculation
As one kind of energy storage technique, the vanadium redox flow battery plays a crucial role on the stabilization and smooth output of renewable energy.[1]
The water content in Nafion membrane is set to λ, which is the ratio of water molecules and sulfonic acid group
Summary
The dissipative particle dynamics method became a simulation bridge linking the microscopic and macroscopic.[28] Ouyang et al found that the dissipative particle dynamics can predict the migration process of the polymers when it is subjected to the driving force in the nanotubes.[29,30] Yamamoto and Hyodo indicated that it appeared the bilateral consecutive water channel with sponge-like structure and in the model constituting by water molecules and high polymers.[31] Wu et al proposed that the high EW ionomers exhibited significantly greater dispersion of the water regions than the low EW membranes by dissipative particle dynamics calculation It pointed out the contour plots of the water density reveal that as the hydration level was increased.[32] Sun et al simulated that a phase-segregated microstructure can be formed in both humidified Nafion and PVA/Nafion blendmembranes. This study will make a contribution to the modification of Nafion membrane and the performance enhancement of the vanadium redox flow battery
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