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."
Thanks in advance
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.
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
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.