Sticking species not detected correctly when ‘solid’ species are involved #1210
Description
Problem description
Steps to reproduce
Convert haca2.cti (CTI file pulled verbatim from Cantera 2.5.1)
Open interface as:
In [1]: import cantera as ct
...:
...: phase = ct.Interface("haca2.yaml", "soot_interface")
---------------------------------------------------------------------------
CanteraError Traceback (most recent call last)
Input In [2], in <module>
1 import cantera as ct
----> 3 phase = ct.Interface("haca2.yaml", "soot_interface")
File /work/GitHub/cantera/interfaces/cython/cantera/base.pyx:63, in cantera._cantera._SolutionBase.__cinit__()
File /work/GitHub/cantera/interfaces/cython/cantera/base.pyx:120, in cantera._cantera._SolutionBase._cinit()
File /work/GitHub/cantera/interfaces/cython/cantera/base.pyx:207, in cantera._cantera._SolutionBase._init_yaml()
CanteraError:
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CanteraError thrown by addReactions:
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InputFileError thrown by InterfaceKinetics::buildSurfaceArrhenius:
Error on line 89 of ./haca2.yaml:
Multiple non-interface species ('CB-CB3' and 'OH')
found in sticking reaction: 'CB-CB3 + Csoot-H + OH => CO + Csoot-* + H2'.
Sticking species must be explicitly specified.
| Line |
| 84 | rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0}
| 85 | - equation: Csoot-* + C2H2 => Csoot-H + H + 2 CB-CB3 # Reaction 6
| 86 | rate-constant: {A: 8.0e+07, b: 1.56, Ea: 3.8}
| 87 | - equation: Csoot-* + O2 + 2 CB-CB3 => Csoot-* + 2 CO # Reaction 7
| 88 | rate-constant: {A: 2.2e+12, b: 0.0, Ea: 7.5}
> 89 > - equation: OH + Csoot-H + CB-CB3 => Csoot-* + CO + H2 # Reaction 8
^
| 90 | sticking-coefficient: {A: 0.13, b: 0.0, Ea: 0.0}
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Behavior
presumably the original CTI input file is valid (it has been part of the test suite), so it is not entirely clear what is going on … it looks like an issue with the logic in the validation of the sticking species that somehow has evaded detection: it probably should only consider gas phases?
System information
- Cantera version: 2.6.0a4
- OS: any
- Python/MATLAB/other software versions: Python 3.10 (conda)
Additional context
Issue was found when working on #1205
Resolution is contingent on #1181, and can be incorporated into #1205 [Edit: the unit test using haca2 bypasses the (newly introduced) validation step, so this issue doesn't need to be resolved for #1205]
As a reference, the sticking species is (presumably manually) added in the current ‘official’ YAML file https://github.com/Cantera/cantera/blob/main/test_problems/surfSolverTest/haca2.yaml
Possible Solutions
- Add detection and specification of sticking species to
cti2yaml - Only consider species that are in the gas phase in
InterfaceKinetics::buildSurfaceArrhenius
I believe (2) is both more robust and easier to implement.