[lammps-users] Simulate the adsorption of NH3 on Carbon

Can LAMMPS be used to simulate NH3 being absorbed by Carbon substrate? If so, how will that work? Thanks!

If you have a C substrate and NH3 molecules in a gas above it,
and it wants to absorb, then yes LAMMPS can run such a model.


Great. Any additional information on the models of C substrate and NH3?
What kind of potentials and bondings? Thanks!

C can be modeled with Tersoff or AIREBO potentials. NH3 with CHARMM.
I have no idea about the cross interactions.