Lammps lithium ion battery intercalation question

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1

I have tried to model a lithium ion battery intercalation of lithium ions in the batterys anode but the simulation is fastest for Graphite but in reality Titanium dioxide is the fast charging best intercalation. I was wondering where my error is in producing inaccurate simulations. I am using lennard jones potential with parameters found in literature. I have attached my code and it can also be found here:
https://github.com/noob8/Lithium-ion-battery-anode-intercalation

anatase2.lmpdat (270 KB)

graphene.in (1.32 KB)

graphite.lmpdat (56.9 KB)

silicon.in (1.31 KB)

silicon.lmpdat (141 KB)

TiO2.in (1.34 KB)

2

your simulations are completely bogus. the pure lennard-jones potential cannot capture the properties of the materials that you are simulating. please note, that parameters in classical models are not very transferable. so if you found some parameters for lithium (metal) atoms, those are in no way applicable to lithium ions. on top of everything you seem to be completely ignoring coulomb interactions. thus with a bogus model you get bogus results.

axel.