RMG-Py
RMG-Py copied to clipboard
Coverage dependence not written for StickingCoefficient reactions
Apparently if you have StickingCoefficient
kinetics with coverage_dependence
attributes, coming from a reaction library, the coverage dependence does not get written to the chemkin file (or at least not in such a way that they end up in the cantera file, which is what we actually looked at).
at least when I tried it, it does get written to the chemkin file like this:
! Reaction index: Chemkin #1; RMG #1
! Library reaction: Surface/CPOX_Pt/Deutschmann2006_adjusted
! Flux pairs: H2(2), H*(10); X(1), H*(10); X(1), H*(10);
X(1)+X(1)+H2(2)=H*(10)+H*(10) 4.600e-02 0.000 0.000
STICK
COV / X(1) 0 -1 0.000 /
but it does not get written to the cantera file:
# Reaction index: Chemkin #1; RMG #1
# Library reaction: Surface/CPOX_Pt/Deutschmann2006_adjusted
# Flux pairs: H2(2), H*(10); X(1), H*(10); X(1), H*(10);
# surface1 Reaction 1
surface_reaction('X(1) + X(1) + H2(2) <=> H*(10) + H*(10)', stick(4.600000e-02, 0.0, 0.0),
id='surface1-1')
I suspect it has something to do with ck2cti parser. when I execute the following code with the chemkin files:
from cantera import ck2cti
parser = ck2cti.Parser()
parser.convertMech(
'meoh/chemkin/chem_annotated-gas.inp',
outName='test_cantera.cti',
quiet=True,
permissive=True,
surfaceFile='meoh/chemkin/chem_annotated-surface.inp'
)
I get the same result in cantera. using a later version of cantera does not fix it. however, using ck2yaml gives me the following:
surface1-reactions:
- equation: X(1) + X(1) + H2(2) <=> H*(10) + H*(10) # Reaction 1
sticking-coefficient: {A: 0.046, b: 0.0, Ea: 0.0}
coverage-dependencies:
X(1): [0.0, -1.0, 0.0]
I am not sure if we have an issue for it, but the solution to this issue is we need to upgrade the cantera version we use to 2.5/2.6 and start using yamls for the output, since they are deprecating the cti functions.
Maybe we should be making yaml not cti anyway.
resolved with merge of #2288