CO2 reduction at polycrystalline Cu

Creation of the CatINT input file

COMSOL arguments

COMSOL has to be run only once instead of iteratively as in the case of the CatMAP calculator. In that case, it is possible to let COMSOL do the iterations over the descriptor range, by setting

comsol_args['desc_method'] = 'internal'

Since the potential is correlated with the flux of species, it serves as a kind of non-linearity ramping and we do not need the 'flux_factor' as an additional ramping. We thus define

comsol_args['par_name'] = 'phiM'
comsol_args['par_method'] = 'internal-reinit'

Note, that 'par_name' must be a name from the transport.descriptors list and the values are assigned automatically, if not changed here. We can perform the iterations by using the 'internal-reinit' (solutions are reinitialized at each potential – default) or 'internal-cont' (solutions are initialized by the previous potential) methods.