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Title: Morse-Smale Analysis of Ion Diffusion in Ab Initio Battery Materials Simulations

Abstract

Ab initio molecular dynamics (AIMD) simulations are increasingly useful in modeling, optimizing and synthesizing materials in energy sciences. In solving Schrödinger’s equation, they generate the electronic structure of the simulated atoms as a scalar field. However, methods for analyzing these volume data are not yet common in molecular visualization. The Morse-Smale complex is a proven, versatile tool for topological analysis of scalar fields. In this paper, we apply the discrete Morse-Smale complex to analysis of first-principles battery materials simulations. We consider a carbon nanosphere structure used in battery materials research, and employ Morse-Smale decomposition to determine the possible lithium ion diffusion paths within that structure. Our approach is novel in that it uses the wavefunction itself as opposed distance fields, and that we analyze the 1-skeleton of the Morse-Smale complex to reconstruct our diffusion paths. Furthermore, it is the first application where specific motifs in the graph structure of the complete 1-skeleton define features, namely carbon rings with specific valence. We compare our analysis of DFT data with that of a distance field approximation, and discuss implications on larger classical molecular dynamics simulations.

Authors:
 [1];  [1];  [2];  [1];  [3];  [2];  [2];  [1]
  1. Univ. of Utah, Salt Lake City, UT (United States)
  2. Argonne National Lab. (ANL), Argonne, IL (United States)
  3. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for Electrical Energy Storage (CEES)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1370671
DOE Contract Number:  
AC02-06CH11357
Resource Type:
Journal Article
Journal Name:
Topological Methods in Data Analysis and Visualization IV. TopoInVis 2015. Mathematics and Visualization
Additional Journal Information:
Related Information: CEES partners with Argonne National Laboratory (lead); University of Illinois, Urbana-Champaign; Northwest University
Publisher:
Springer, Cham; Carr H., Garth C., Weinkauf T. (eds)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 25 ENERGY STORAGE

Citation Formats

Gyulassy, Attila, Knoll, Aaron, Lau, Kah Chun, Wang, Bei, Bremer, Peer-Timo, Papka, Michael, Curtiss, Larry A, and Pascucci, Valerio. Morse-Smale Analysis of Ion Diffusion in Ab Initio Battery Materials Simulations. United States: N. p., 2017. Web. doi:10.1007/978-3-319-44684-4_8.
Gyulassy, Attila, Knoll, Aaron, Lau, Kah Chun, Wang, Bei, Bremer, Peer-Timo, Papka, Michael, Curtiss, Larry A, & Pascucci, Valerio. Morse-Smale Analysis of Ion Diffusion in Ab Initio Battery Materials Simulations. United States. doi:10.1007/978-3-319-44684-4_8.
Gyulassy, Attila, Knoll, Aaron, Lau, Kah Chun, Wang, Bei, Bremer, Peer-Timo, Papka, Michael, Curtiss, Larry A, and Pascucci, Valerio. Sat . "Morse-Smale Analysis of Ion Diffusion in Ab Initio Battery Materials Simulations". United States. doi:10.1007/978-3-319-44684-4_8.
@article{osti_1370671,
title = {Morse-Smale Analysis of Ion Diffusion in Ab Initio Battery Materials Simulations},
author = {Gyulassy, Attila and Knoll, Aaron and Lau, Kah Chun and Wang, Bei and Bremer, Peer-Timo and Papka, Michael and Curtiss, Larry A and Pascucci, Valerio},
abstractNote = {Ab initio molecular dynamics (AIMD) simulations are increasingly useful in modeling, optimizing and synthesizing materials in energy sciences. In solving Schrödinger’s equation, they generate the electronic structure of the simulated atoms as a scalar field. However, methods for analyzing these volume data are not yet common in molecular visualization. The Morse-Smale complex is a proven, versatile tool for topological analysis of scalar fields. In this paper, we apply the discrete Morse-Smale complex to analysis of first-principles battery materials simulations. We consider a carbon nanosphere structure used in battery materials research, and employ Morse-Smale decomposition to determine the possible lithium ion diffusion paths within that structure. Our approach is novel in that it uses the wavefunction itself as opposed distance fields, and that we analyze the 1-skeleton of the Morse-Smale complex to reconstruct our diffusion paths. Furthermore, it is the first application where specific motifs in the graph structure of the complete 1-skeleton define features, namely carbon rings with specific valence. We compare our analysis of DFT data with that of a distance field approximation, and discuss implications on larger classical molecular dynamics simulations.},
doi = {10.1007/978-3-319-44684-4_8},
journal = {Topological Methods in Data Analysis and Visualization IV. TopoInVis 2015. Mathematics and Visualization},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {6}
}

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