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ck2yaml converter gives empty values for coverage_dependancies #956

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gkogekar opened this issue Jan 12, 2021 · 3 comments · Fixed by #961
Closed

ck2yaml converter gives empty values for coverage_dependancies #956

gkogekar opened this issue Jan 12, 2021 · 3 comments · Fixed by #961

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@gkogekar
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gkogekar commented Jan 12, 2021

Problem description

When a surface mechanism from Chemkin is converted into YAML format using the ck2yaml command, the field coverage_dependancies for surface reactions is empty. Another issue is that the reaction numbers are also not updated. (Always shows # Reaction -1).

If the same mechanism is used to convert to CTI format using the ck2cti command, coverage_dependancies are updated accurately.

To reproduce
Run the command :
python.exe -m cantera.ck2yaml --input=chem.inp --thermo=therm.dat --transport=tran.dat --surface=surf.inp --permissive

Behavior

The surface reactions in the original Chemkin surface file are -

N2 +Ru(s) +Ru(s) =>N(s) +N(s)             5.160E-05  0.000      32.842 
    STICK 
    COV/N(s)  						0.000E+00  0.000      -27.000/
H2 +Ru(s) +Ru(s) =>H(s) +H(s)             5.625E-03  0.000      -0.371 
    STICK 
H(s) +H(s) =>Ru(s) +Ru(s) +H2             1.492E+17  0.489      85.249 
    COV/H(s)                                0.000E+00  0.000      -5.000/

The converted YAML file shows

- equation: N2 + Ru(s) + Ru(s) => N(s) + N(s)  # Reaction -1
  sticking-coefficient: {A: 5.16e-05, b: 0.0, Ea: 32.842}
  coverage-dependencies: {}
- equation: H2 + Ru(s) + Ru(s) => H(s) + H(s)  # Reaction -1
  sticking-coefficient: {A: 5.625e-03, b: 0.0, Ea: -0.371}
- equation: H(s) + H(s) => Ru(s) + Ru(s) + H2  # Reaction -1
  rate-constant: {A: 1.492e+17, b: 0.489, Ea: 85.249}
  coverage-dependencies: {}

System information

  • Cantera version: 2.5.0b1
  • OS: Windows 10

Attachments
convertedYAML.txt
convertedCTI.txt
surf.txt
chem.txt
therm.txt

@speth
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speth commented Jan 12, 2021

Can you please provide a full example, e.g. including the complete Chemkin surface, thermo, and gas phase input files?

@gkogekar
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I have attached the mechanism in .txt format here. It doesn't allow me to attach *.inp files.

speth added a commit to speth/cantera that referenced this issue Jan 20, 2021
An indentation error meant that coverage dependencies weren't being
written in the (simpler) case where we don't have to modify the units
for the activation energy.

Fixes Cantera#956
speth added a commit that referenced this issue Jan 21, 2021
An indentation error meant that coverage dependencies weren't being
written in the (simpler) case where we don't have to modify the units
for the activation energy.

Fixes #956
@khaledcomb

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3 participants