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Cantera currently does not allow third-body PLOG or Chebyshev reactions. For PLOG, attempting this raises an error when processing the YAML file, and for Chebyshev it raises a DepracationWarning and then ignores any third-body effects.
Motivation
Although the original motivation for this behavior may have been to emulate how Chemkin handled (i.e., ignored) third-body effects in PLOG and Chebyshev reactions, Cantera's current behavior does not allow users to specify third-body PLOG or CHEB reactions when that is their intent.
If someone includes a PLOG reaction H + O2 + M <=> O + OH + M, plus any specific third-body efficiencies, it's reasonable to expect the rate to be calculated as [H][O2][M]kf(T,P).
Current behavior:
Including + M in a PLOG reaction raises the error Found superfluous 'M' in pressure-dependent-Arrhenius reaction..
Interestingly, including + M in a Chebyshev reaction just raises DeprecationWarning: Chebyshev reaction equation: Specifying 'M' in the reaction equation for Chebyshev reactions is deprecated., rather than an error. However, my testing shows that third-body efficiencies are ignored.
Possible Solutions
Removing the check for third-body PLOG and Chebyshev reactions, and also making sure to incorporate any third-body effects when calculating the rate.
Abstract
Cantera currently does not allow third-body PLOG or Chebyshev reactions. For PLOG, attempting this raises an error when processing the YAML file, and for Chebyshev it raises a DepracationWarning and then ignores any third-body effects.
Motivation
Although the original motivation for this behavior may have been to emulate how Chemkin handled (i.e., ignored) third-body effects in PLOG and Chebyshev reactions, Cantera's current behavior does not allow users to specify third-body PLOG or CHEB reactions when that is their intent.
If someone includes a PLOG reaction
H + O2 + M <=> O + OH + M
, plus any specific third-body efficiencies, it's reasonable to expect the rate to be calculated as[H][O2][M]kf(T,P)
.Current behavior:
Including
+ M
in a PLOG reaction raises the errorFound superfluous 'M' in pressure-dependent-Arrhenius reaction.
.Interestingly, including
+ M
in a Chebyshev reaction just raisesDeprecationWarning: Chebyshev reaction equation: Specifying 'M' in the reaction equation for Chebyshev reactions is deprecated.
, rather than an error. However, my testing shows that third-body efficiencies are ignored.Possible Solutions
Removing the check for third-body PLOG and Chebyshev reactions, and also making sure to incorporate any third-body effects when calculating the rate.
The docs should also probably mention this.
References
https://groups.google.com/g/cantera-users/c/wq_DxTFWnLc/m/6mbFN6YeAwAJ?pli=1
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