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Issue No. 01 - Jan. (2016 vol. 22)
ISSN: 1077-2626
pp: 916-925
Attila Gyulassy , , SCI Institute
Aaron Knoll , , SCI Institute
Kah Chun Lau , Materials Science Division, Argonne National Laboratory
Bei Wang , , SCI Institute
Peer-Timo Bremer , , Lawrence Livermore National Laboratory
Michael E. Papka , Materials Science Division, Argonne National Laboratory
Larry A. Curtiss , Materials Science Division, Argonne National Laboratory
Valerio Pascucci , , SCI Institute
Large-scale molecular dynamics (MD) simulations are commonly used for simulating the synthesis and ion diffusion of battery materials. A good battery anode material is determined by its capacity to store ion or other diffusers. However, modeling of ion diffusion dynamics and transport properties at large length and long time scales would be impossible with current MD codes. To analyze the fundamental properties of these materials, therefore, we turn to geometric and topological analysis of their structure. In this paper, we apply a novel technique inspired by discrete Morse theory to the Delaunay triangulation of the simulated geometry of a thermally annealed carbon nanosphere. We utilize our computed structures to drive further geometric analysis to extract the interstitial diffusion structure as a single mesh. Our results provide a new approach to analyze 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.
Carbon, Lithium, Computational modeling, Discrete Fourier transforms, Geometry, Batteries, Shape

A. Gyulassy et al., "Interstitial and Interlayer Ion Diffusion Geometry Extraction in Graphitic Nanosphere Battery Materials," in IEEE Transactions on Visualization & Computer Graphics, vol. 22, no. 1, pp. 916-925, 2016.
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