Simulating electrodeposition

LAMMPS LAMMPS General Discussion
1

Hello

I would like to simulate/study electrodeposition/reduction of metal cations from an electrolyte solution onto an electrode surface. Does anyone know of a method to do this? The main challenge it seems to us is to maintain charge neutrality of the system when reducing a cation to an elemental particle. How do we compensate for the loss of positive charge in the system?
Is it necessary to employ ReaxFF to do such a simulation or is it possible without?

Any help, ideas and suggestions are greatly appreciated.

Kind regards,
Øystein

2

You may want to check if you can use fix bond/react, which enables simulation of reactions for non-reactive force fields.

3

You may want to check out the slides from this talk and contact the people listed: Virtual LAMMPS Workshop and Symposium - August 10-13, 2021

4

Thanks for the good advice!