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With the introduction of YAML, there's an opportunity to discontinue the separation of FalloffReaction and ChemicallyActivatedReaction prior to release to production. The classes differ in a single detail, i.e.
cantera/src/kinetics/GasKinetics.cpp
Lines 144 to 148 in 719cb3d
| if (reactionType(m_fallindx[i]) == FALLOFF_RXN) { | |
| pr[i] *= m_rfn_high[i]; | |
| } else { // CHEMACT_RXN | |
| pr[i] *= m_rfn_low[i]; | |
| } |
Rather than specifying a chemically activated reaction as a separate type:
- equation: ch3 + oh (+M) <=> ch2o + h2 (+M) # Reaction 1
type: chemically-activated
low-P-rate-constant: {A: 282320.078, b: 1.46878, Ea: -3270.56495}
high-P-rate-constant: {A: 5.88e-14, b: 6.721, Ea: -3022.227}
Troe: {A: 1.671, T3: 434.782, T1: 2934.21, T2: 3919.0}the following equivalent would be sufficient:
- equation: ch3 + oh (+M) <=> ch2o + h2 (+M) # Reaction 1
type: falloff
chemically-activated: true
low-P-rate-constant: {A: 282320.078, b: 1.46878, Ea: -3270.56495}
high-P-rate-constant: {A: 5.88e-14, b: 6.721, Ea: -3022.227}
Troe: {A: 1.671, T3: 434.782, T1: 2934.21, T2: 3919.0}i.e. over-riding chemically-activated being false by default for falloff reactions.
It's also relatively straight-forward to deprecate the remaining instantiation calls (i.e. XML and from scratch). Changes in the converters (cti2yaml/ctml2yaml) are likely trivial.
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