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

Abstract

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.

Authors:
 [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:
Research Org.:
Univ. of Utah, Salt Lake City, UT (United States); Energy Frontier Research Centers (EFRC) (United States). Center for Electrical Energy Storage (CEES)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1326072
Report Number(s):
DOE-UTAH-PASCUCCI-0016
Journal ID: ISSN 1077-2626
Grant/Contract Number:  
NA0002375; AC02-06CH11357
Resource Type:
Journal Article: 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
Publisher:
IEEE
Country of Publication:
United States
Language:
English
Subject:
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

Citation Formats

Gyulassy, Attila, Knoll, Aaron, Lau, Kah Chun, Wang, Bei, Bremer, Peer -Timo, Papka, Michael E., Curtiss, Larry A., and Pascucci, Valerio. Interstitial and interlayer ion diffusion geometry extraction in graphitic nanosphere battery materials. United States: N. p., 2016. Web. doi:10.1109/TVCG.2015.2467432.
Gyulassy, Attila, Knoll, Aaron, Lau, Kah Chun, Wang, Bei, Bremer, Peer -Timo, Papka, Michael E., Curtiss, Larry A., & Pascucci, Valerio. Interstitial and interlayer ion diffusion geometry extraction in graphitic nanosphere battery materials. United States. https://doi.org/10.1109/TVCG.2015.2467432
Gyulassy, Attila, Knoll, Aaron, Lau, Kah Chun, Wang, Bei, Bremer, Peer -Timo, Papka, Michael E., Curtiss, Larry A., and Pascucci, Valerio. 2016. "Interstitial and interlayer ion diffusion geometry extraction in graphitic nanosphere battery materials". United States. https://doi.org/10.1109/TVCG.2015.2467432. https://www.osti.gov/servlets/purl/1326072.
@article{osti_1326072,
title = {Interstitial and interlayer ion diffusion geometry extraction in graphitic nanosphere battery materials},
author = {Gyulassy, Attila and Knoll, Aaron and Lau, Kah Chun and Wang, Bei and Bremer, Peer -Timo and Papka, Michael E. and Curtiss, Larry A. and Pascucci, Valerio},
abstractNote = {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.},
doi = {10.1109/TVCG.2015.2467432},
url = {https://www.osti.gov/biblio/1326072}, journal = {IEEE Transactions on Visualization and Computer Graphics},
issn = {1077-2626},
number = 1,
volume = 22,
place = {United States},
year = {Sun Jan 31 00:00:00 EST 2016},
month = {Sun Jan 31 00:00:00 EST 2016}
}

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