[lammps-users] how to define reduction and oxidation

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1

Hi

I need to know , how to define reduction and oxidation in the lammps input file?
as like this article:
" To keep the system neutral with a net charge of zero at all times, every time a Li-ion is reduced (Li+ + e- → Li) in the anode, a Li of the LiCoO2 cathode is oxidized (Li → Li+ + e- ). This concerted behavior was programmed in the LAMMPS input script for the simulations under electric fields, keeping the whole nanobattery charge neutral."

link: https://link.springer.com/content/pdf/10.1007/s00894-017-3283-2.pdf

Thanks in advance

2

you have to contact the authors of this publication to get to know how this was done specifically, but the general idea is obvious: you change the charge from +1 to 0 on Li one atom and from 0 to +1 on another Li atom at the same time.

axel.

3

Dear Dr. Axel Kohlmeyer, Thank you very much for your quick reply.
Do you have any suggestions on this ( change of lithium charge from 0 to +1 and from +1 to 0 )?

thank you once again

4

I don’t know enough about the science of what you want to do to make a recommendation beyond what I already advised you to do.

For more details of what you can do, there is the LAMMPS manual.

Axel.