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

Journal Article · Sun Jan 31 00:00:00 EST 2016 · IEEE Transactions on Visualization and Computer Graphics

DOI:https://doi.org/10.1109/TVCG.2015.2467432· OSTI ID:1326072

Gyulassy, Attila ^[1]; Knoll, Aaron ^[1]; Lau, Kah Chun ^[2]; Wang, Bei ^[1]; Bremer, Peer -Timo ^[3]; Papka, Michael E. ^[2]; Curtiss, Larry A. ^[2]; Pascucci, Valerio ^[1]

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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)

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.

• Research Organization: Univ. of Utah, Salt Lake City, UT (United States); Energy Frontier Research Centers (EFRC) (United States). Center for Electrical Energy Storage (CEES)
• Sponsoring Organization: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Grant/Contract Number: NA0002375; AC02-06CH11357
• OSTI ID: 1326072
• Report Number(s): DOE-UTAH-PASCUCCI-0016
• Journal Information: IEEE Transactions on Visualization and Computer Graphics, Vol. 22, Issue 1; ISSN 1077-2626
• Publisher: IEEE
• Country of Publication: United States
• Language: English

Related Subjects

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