Abstract
A mesoscopic mass transfer model of the lithium air battery was developed by the coarse-grained molecular dynamics simulation method, which focused on diffusion and the order of positive mass transfer in mesoscopic conditions of the lithium air battery. Based on the principle of a Martini force field, the Mesocite module in Material Studio was used to establish a mesoscopic model. The change trend of the diffusion coefficients of H2O, Li+, OH−, and O2 beads in the solution distribution situation was studied. The effects of temperature, carbon nanotube length, carbon nanotube content, and electrolyte concentration for the lithium air battery were discussed. The type of carbon nanotubes and the quality of different mixed carbon nanotubes on the diffusion coefficient were also analyzed in the positive electrode of the lithium air battery. The study found that increasing the porosity of the system, reducing the concentration of the electrolyte, and adjusting the complexity of the system are conducive to the improvement of the diffusion coefficient of each particle in the solution system.
Highlights
Uncontrollable depletion of fossil fuels and the increasing environmental pollution have resulted in an enhanced demand for electric and hybrid electric vehicles
In order to explore the diffusion behavior of each particle in the positive electrode of the lithium air battery, the simulation analysis will be performed from the following aspects: the effect of temperature of the solution system on the diffusion coefficient of H2O, Li+, OH−, and O2 beads; the effect of length variation of carbon nanotubes on the diffusion coefficient of each bead; the effect of mass ratio of carbon nanotubes to the electrolyte on the diffusion coefficient of each bead; and the influence of the concentration of LiOH solution on the diffusion of each bead
The variation trend of the diffusion coefficient of H2O, Li+, OH−, and O2 beads in the solution system and the radial distribution function between the four beads were analyzed
Summary
Uncontrollable depletion of fossil fuels and the increasing environmental pollution have resulted in an enhanced demand for electric and hybrid electric vehicles. Wang and Zhou[9–12] proposed the experimental study of the double-electrolyte lithium air battery; a LISCON film was set to protect the electrolyte in positive and negative electrodes. In their previous study, the influence of the external conditions, electrolyte, and catalyst on the power performance of the lithium air battery was analyzed. The mass transfer and diffusion of carbon nanotubes as catalysts in lithium air batteries were studied by Huang et al.[16]. The influence of the diffusion limited transient mathematical model of lithium air in an organic electrolyte on the battery specific capacity was studied by Sandhu et al.[17]. The regularity of mass transfer and the change law of the diffusion coefficient in the air electrode of the lithium air battery were analyzed
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