Adding a python test for non-ideal flame model

Cantera · Jun 22, 2023 · 76d5bee · 76d5bee
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diff --git a/data/h2o2.yaml b/data/h2o2.yaml
@@ -18,6 +18,15 @@ phases:
   transport: mixture-averaged
   state: {T: 300.0, P: 1 atm}
 
+# Note: The Redlich-Kwong thermodynamic data is obtained from nDodecane_Reitz.yaml
+- name: ohmech-RK
+  thermo: Redlich-Kwong
+  elements: [O, H, Ar, N]
+  species: [H2, H, O, O2, OH, H2O, HO2, H2O2, AR, N2]
+  kinetics: gas
+  transport: mixture-averaged
+  state: {T: 300.0, P: 1 atm}
+
 species:
 - name: H2
   composition: {H: 2}
@@ -37,6 +46,10 @@ species:
     diameter: 2.92
     polarizability: 0.79
     rotational-relaxation: 280.0
+  equation-of-state:
+    model: Redlich-Kwong
+    a: [1.43319e+11, 0]
+    b: 18.42802577
 - name: H
   composition: {H: 1}
   thermo:
@@ -53,6 +66,10 @@ species:
     geometry: atom
     well-depth: 145.0
     diameter: 2.05
+  equation-of-state:
+    model: Redlich-Kwong
+    a: [1.32125e+11, 0]
+    b: 17.63395812
 - name: O
   composition: {O: 1}
   thermo:
@@ -69,6 +86,10 @@ species:
     geometry: atom
     well-depth: 80.0
     diameter: 2.75
+  equation-of-state:
+    model: Redlich-Kwong
+    a: [4.74173e+11, 0]
+    b: 10.69952492
 - name: O2
   composition: {O: 2}
   thermo:
@@ -87,6 +108,10 @@ species:
     diameter: 3.458
     polarizability: 1.6
     rotational-relaxation: 3.8
+  equation-of-state:
+    model: Redlich-Kwong
+    a: [1.74102e+12, 0]
+    b: 22.08100907
 - name: OH
   composition: {O: 1, H: 1}
   thermo:
@@ -103,6 +128,10 @@ species:
     geometry: linear
     well-depth: 80.0
     diameter: 2.75
+  equation-of-state:
+    model: Redlich-Kwong
+    a: [4.77552e+11, 0]
+    b: 10.72986231
 - name: H2O
   composition: {H: 2, O: 1}
   thermo:
@@ -121,6 +150,10 @@ species:
     diameter: 2.605
     dipole: 1.844
     rotational-relaxation: 4.0
+  equation-of-state:
+    model: Redlich-Kwong
+    a: [1.42674e+13, 0]
+    b: 21.12705912
 - name: HO2
   composition: {H: 1, O: 2}
   thermo:
@@ -139,6 +172,10 @@ species:
     diameter: 3.458
     rotational-relaxation: 1.0
     note: '*'
+  equation-of-state:
+    model: Redlich-Kwong
+    a: [1.46652e+12, 0]
+    b: 21.27344867
 - name: H2O2
   composition: {H: 2, O: 2}
   thermo:
@@ -156,6 +193,10 @@ species:
     well-depth: 107.4
     diameter: 3.458
     rotational-relaxation: 3.8
+  equation-of-state:
+    model: Redlich-Kwong
+    a: [1.46652e+12, 0]
+    b: 21.27344867
 - name: AR
   composition: {Ar: 1}
   thermo:
@@ -170,6 +211,10 @@ species:
     geometry: atom
     well-depth: 136.5
     diameter: 3.33
+  equation-of-state:
+    model: Redlich-Kwong
+    a: [1.69466E+12, 0]
+    b: 22.30627035
 - name: N2
   composition: {N: 2}
   thermo:
@@ -188,6 +233,10 @@ species:
     diameter: 3.621
     polarizability: 1.76
     rotational-relaxation: 4.0
+  equation-of-state:
+    model: Redlich-Kwong
+    a: [1.55976e+12, 0]
+    b: 26.81724983
 
 reactions:
 - equation: 2 O + M <=> O2 + M  # Reaction 1

diff --git a/test/data/CounterflowPremixedFlame-h2-mix-RK.csv b/test/data/CounterflowPremixedFlame-h2-mix-RK.csv
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