Highlights
December 5, 2016
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.
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
