Interstitial and Interlayer Ion Diffusion Geometry Extraction in Graphitic Nanosphere Battery Materials


Massive-scale molecular dynamics (MD) simulations are commonly used for simulating the synthesis and ion diffusion of battery materials. A sensible battery anode material is set by its capability to store ion or other diffusers. But, modeling of ion diffusion dynamics and transport properties at large length and very long time scales would be impossible with current MD codes. To research the basic properties of those materials, so, we tend to flip to geometric and topological analysis of their structure. During this paper, we apply a unique technique galvanized by discrete Morse theory to the Delaunay triangulation of the simulated geometry of a thermally annealed carbon nanosphere. We tend to utilize our computed structures to drive any geometric analysis to extract the interstitial diffusion structure as a single mesh. Our results offer a replacement approach to research the geometry of the simulated carbon nanosphere, and new insights into the role of carbon defect size and distribution in determining the charge capacity and charge dynamics of these carbon based battery materials.

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