Skip to content

Commit

Permalink
Merge pull request #2729 to Fix library reaction barrier heights for …
Browse files Browse the repository at this point in the history
…linear scaling.

If you include a library for a surface mechanism that uses linear scaling, this can cause some reaction barriers to be below the endothermicity of the reaction. This PR fixes the barrier heights for library reactions that have been scaled across metals
  • Loading branch information
rwest authored Nov 21, 2024
2 parents 5397e7f + 33cbda3 commit 881e246
Showing 1 changed file with 4 additions and 0 deletions.
4 changes: 4 additions & 0 deletions rmgpy/rmg/model.py
Original file line number Diff line number Diff line change
Expand Up @@ -548,6 +548,10 @@ def make_new_reaction(self, forward, check_existing=True, generate_thermo=True,
# correct barrier heights of estimated kinetics
if isinstance(forward, (TemplateReaction, DepositoryReaction)): # i.e. not LibraryReaction
forward.fix_barrier_height() # also converts ArrheniusEP to Arrhenius.
elif isinstance(forward, LibraryReaction) and forward.is_surface_reaction():
# do fix the library reaction barrier if this is scaled from another metal
if any(['Binding energy corrected by LSR' in x.thermo.comment for x in forward.reactants + forward.products]):
forward.fix_barrier_height()

if self.pressure_dependence and forward.is_unimolecular():
# If this is going to be run through pressure dependence code,
Expand Down

0 comments on commit 881e246

Please sign in to comment.