The discussion is about seeking suitable force-field parameters or alternative methods to model the LiPF2O and PF2O- species for classical MD simulations in LAMMPS.

[catherine100228]

Hello everyone,

I am working on electrolyte simulations for a Li-ion battery system and would like to include LiPF2O in a classical MD force field. I attempted to generate parameters using LigParGen (for both LiPF2O and PF2O-), but the server is unable to generate force fields for these species.

Before I proceed with manually deriving parameters, I wanted to ask the community:

1. Has anyone previously parameterized LiPF2O or PF2O- for use in LAMMPS?
2. Are there recommended workflows or alternative force fields that may be more suitable for modeling such inorganic species?

Any guidance, references, or example parameter files would be greatly appreciated.

Thank you very much for your help!

Best regards,
Chenlu

[akohlmey]

@catherine100228

Any guidance, references, or example parameter files would be greatly appreciated.

My experience from 15+ years of following the LAMMPS mailing list and the forum is that this kind of inquiry has an extremely low chance of being successful. The overlap between the group of people with the experience in the relevant area of research for such a type of question with the group of people that are willing to respond is almost always zero.

Thus the usual recommendation is to survey the published literature and identify research groups with the relevant expertise and either follow the suggestions and workflows in those publications or reach out to the authors or the P.I.s for advice.