A ReaxFF force field for sodium intrusion in graphitic cathodes

A new force field has been developed to study sodium interactions in carbonaceous materials, using the MCFF Optimizer on ADF energies and MDC-q charges. With this force field important processes in sodium ion batteries and aluminium electrolysis can be studied: sodium intercalation and adsorption on graphitic carbon. Grand-Canonical Monte Carlo (GCMC-MD) calculations show that sodium vapour from porous channels in the structure can penetrate in between graphene sheets at elevated temperatures.

Sodium intercalation graphite

NOTES:

  • The recently implemented ACKS2 charge equilibration scheme could further improve the description of such electrochemical processes with ReaxFF
  • The force field is available from the current development snapshot
  • The training set is available upon request
  • Hands-on MCFF Optimizer and GCMC materials: ReaxFF workshop page
  • Tutorial on reparametrization with ReaxFF

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E.Hjertenaes, A.Q. Nguyen and H. Koch A ReaxFF force field for sodium intrusion in graphitic cathodes Phys. Chem. Chem. Phys. 18, 31431-31440 (2016)

Key concepts