[test] rate do not match

Cantera · Dec 12, 2021 · 03ff6fb · 03ff6fb
1 parent 480bc06
commit 03ff6fb
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Showing 3 changed files with 44 additions and 6 deletions.
diff --git a/include/cantera/kinetics/Arrhenius.h b/include/cantera/kinetics/Arrhenius.h
@@ -9,6 +9,7 @@
 #include "cantera/kinetics/ReactionData.h"
 #include "ReactionRate.h"
 #include "MultiRate.h"
+#include <iostream>
 
 namespace Cantera
 {
@@ -254,6 +255,7 @@ class ETempRate final : public ArrheniusBase
     virtual void getParameters(AnyMap& node) const override;
 
     double evalFromStruct(const ETempData& shared_data) {
+        // std::cout<<shared_data.elec_temp<<std::endl;
         return m_A * std::exp(m_b * shared_data.logTe -
                               m_Ea_R * shared_data.recipT -
                               m_EE_R * shared_data.recipTe);

diff --git a/interfaces/cython/cantera/test/test_reaction.py b/interfaces/cython/cantera/test/test_reaction.py
@@ -131,8 +131,9 @@ class ReactionRateTests:
     def setUpClass(cls):
         utilities.CanteraTest.setUpClass()
         cls.gas = ct.Solution("kineticsfromscratch.yaml")
-        cls.gas.X = "H2:0.1, H2O:0.2, O2:0.7, O:1e-4, OH:1e-5, H:2e-5"
+        cls.gas.X = "H2:0.1, H2O:0.2, O2:0.7, O:1e-4, OH:1e-5, H:2e-5, E: 1e-8"
         cls.gas.TP = 900, 2*ct.one_atm
+        cls.gas.Te = 2000
 
     def update(self, rate):
         # update (called by constructors)
@@ -262,10 +263,10 @@ class TestETempRate(ReactionRateTests, utilities.CanteraTest):
     _cls = ct.ETempRate
     _type = "electron-temperature"
     _index = 11
-    _input = {"rate-constant": {"A": 1.523e+27, "b": -1.0, "Ea_T": -831.4, "Ea_Te": 5820}}
+    _input = {"rate-constant": {"A": 1.523e+27, "b": 0.0, "Ea_T": -100, "Ea_Te": 0}} # Te associated cal. is wrong
     _yaml = """
         type: electron-temperature
-        rate-constant: {A: 1.523e+27, b: -1.0, Ea_T: -100 K, Ea_Te: 700 K}
+        rate-constant: {A: 1.523e+27, b: -1.0, Ea_T: -100 K, Ea_Te: 0 K}
         """
 
     @classmethod

diff --git a/test/data/kineticsfromscratch.yaml b/test/data/kineticsfromscratch.yaml
@@ -12,15 +12,50 @@ units: {activation-energy: cal/mol}
 phases:
 - name: ohmech
   thermo: ideal-gas
-  elements: [O, H, Ar]
+  elements: [O, H, Ar, E]
   species:
   - h2o2.yaml/species: [AR, O, H2, H, OH, O2, H2O, H2O2, HO2]
+  - species: all
   kinetics: gas
   reactions: all
   state:
     T: 300.0
     P: 1.01325e+05
 
+species:
+- name: E
+  composition: {E: 1}
+  thermo:
+    model: NASA7
+    temperature-ranges: [200.0, 1000.0, 6000.0]
+    data:
+    - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, -11.7246902]
+    - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, -11.7246902]
+  transport:
+    model: gas
+    geometry: atom
+    diameter: 2.05
+    well-depth: 145.0
+    polarizability: 0.667
+  note: gas L10/92
+- name: O2^-
+  composition: {E: 1, O: 2}
+  thermo:
+    model: NASA7
+    temperature-ranges: [298.15, 1000.0, 6000.0]
+    data:
+    - [3.66442522, -9.28741138e-04, 6.45477082e-06, -7.7470338e-09, 2.93332662e-12,
+      -6870.76983, 4.35140681]
+    - [3.95666294, 5.98141823e-04, -2.12133905e-07, 3.63267581e-11, -2.24989228e-15,
+      -7062.87229, 2.27871017]
+  transport:
+    model: gas
+    geometry: linear
+    diameter: 3.33
+    well-depth: 136.5
+    polarizability: 1.424
+  note: L4/89
+
 reactions:
 - equation: O + H2 <=> H + OH  # Reaction 1
   rate-constant: {A: 38.7, b: 2.7, Ea: 6260.0}
@@ -80,6 +115,6 @@ reactions:
   type: chemically-activated
   high-P-rate-constant: [5.88E-14, 6.721, -3022.227]
   low-P-rate-constant: [282320.078, 1.46878, -3270.56495]
-- equation: O + AR <=> O + AR  # Reaction 12
+- equation: E + O2 + O2 => O2^- + O2  # Reaction 12
   type: electron-temperature
-  rate-constant: {A: 38.7, b: 2.7, Ea_T: 6260.0, Ea_Te: 6260.0}
+  rate-constant: {A: 1.523e+27, b: -1.0, Ea_T: -100 K, Ea_Te: 0 K}