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Classical molecular dynamic simulations for sodium-graphite battery systems using reactive force field

Valerie García-Negrón
Department of Materials Science & Engineering, University of Tennessee

This page shows visualizations of the sodium graphite structure component for energy storage applications.The work was performed using reactive force field generated by Van Duin and William Goddard.

Graphite is mostly used in energy storage applications as the electrode. Sodium is used as the cathode in battery configuration and travels through electrolyte solution, then sits in the carbon structure during battery charge. Using large-scale atomic molecular massively parallel simulator (LAMMPS) allows to understand the interaction at the atomic level in battery systems. The goal of this project is to utilize LAMMPS reactive force field (ReaxFF) method and evaluate sodium-ion as cathode in the battery configuration. Results of simulation were investigated for graphite, NaC6, as seen in typical carbon fibers, and NaC12 in energy storage applications. The resulted simulation will help predict the mechanism in the electrochemical study during sodiation and desodiation from sodium-ions batteries. Ideally, the mechanism of sodium-graphite batteries will help us understand and compare the system to those that utilize bio-renewable products that can serve as substitutes and are attractive due to their low-cost when compared to lithium-graphite batteries.

Interactive Structures

Graphite NaC6

Color Legend:

  • gray = carbon (C)
  • purple = sodium (Na)


1. Hjertenæs, Eirik, Anh Quynh Nguyen, and Henrik Koch. "A ReaxFF force field for sodium intrusion in graphitic cathodes." Physical Chemistry Chemical Physics 18.46 (2016): 31431-31440.


posted: April 2018.
updated: April 2018.