skip to main content


This content will become publicly available on January 31, 2017

Title: Interstitial and interlayer ion diffusion geometry extraction in graphitic nanosphere battery materials

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. Lastly, 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.
 [1] ;  [1] ;  [2] ;  [1] ;  [3] ;  [2] ;  [2] ;  [1]
  1. Univ. of Utah, Salt Lake City, UT (United States). SCI Institute
  2. Argonne National Lab. (ANL), Argonne, IL (United States)
  3. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Publication Date:
OSTI Identifier:
Report Number(s):
Journal ID: ISSN 1077-2626
Grant/Contract Number:
Accepted Manuscript
Journal Name:
IEEE Transactions on Visualization and Computer Graphics
Additional Journal Information:
Journal Volume: 22; Journal Issue: 1; Journal ID: ISSN 1077-2626
Research Org:
Univ. of Utah, Salt Lake City, UT (United States)
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
36 MATERIALS SCIENCE; 25 ENERGY STORAGE graphic nanosphere; ion diffusion; computational geometry; materials science; morse-smale; topology; Delaunay; carbon; lithium; computational modeling; discrete Fourier transforms; geometry; batteries; shape